lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1CCN(c2c(NC(=O)c3cn4ccccc4n3)cncc2-c2cc(Cl)cc(Cl)c2)CC1
InChIKey: KEIGDQLHVNXHKG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 481.39, ALogP 4.88, HBA 6, HBD 2, PSA 88.55, QED 0.43
Compound (SMILES): CCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: CXYJWPKRZDYHBA-SFHVURJKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.49, ALogP 3.15, HBA 5, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]nnc3c2c2c1CCCC2
InChIKey: RMKVUCGADFNONL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.33, ALogP 3.79, HBA 4, HBD 2, PSA 83.14, QED 0.54
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@H]21
InChIKey: CYQFCXCEBYINGO-DLBZAZTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor transfected in CHO cells measured for 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)N(Cc4ccccc4)CC(F)(F)F)C2O3)cc1
InChIKey: LPRWMOJRYCIJTB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 1545.45 nM (pChEMBL 5.809999942779541)
Descriptors: MW 686.75, ALogP 6.6, HBA 6, HBD 3, PSA 133.24, QED 0.15
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)oc2ccccc12
InChIKey: XBOVFKMDCNAIIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped- flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.38, ALogP 3.03, HBA 4, HBD 3, PSA 114.43, QED 0.68
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IYZUHIYWCNBHPU-CPEAVJPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.2089 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1001.25
Compound (SMILES): Clc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: ZEXGCBYCYMHFPR-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.84, ALogP 4.49, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(S(C)(=O)=O)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: UGWVKPNXNPMUKR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 587.49, ALogP 6.2, HBA 8, HBD 2, PSA 119.51, QED 0.23
Compound (SMILES): c1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: RUQQBOVFRBIOBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 228.3, ALogP 1.49, HBA 3, HBD 2, PSA 43.95, QED 0.82
Compound (SMILES): CCOc1cccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)c1
InChIKey: NLMMDLYWUUMIGF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 2412 nM (pChEMBL 5.619999885559082)
Descriptors: MW 450.56, ALogP 4.45, HBA 6, HBD 1, PSA 69.56, QED 0.36
Compound (SMILES): Cc1cc2c(C3=CCOCC3)cnc(NC3CCN(CCC(N)=O)CC3)c2[nH]c1=O
InChIKey: MFZXSNYAQBIVDS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.51, ALogP 1.79, HBA 6, HBD 3, PSA 113.34, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1[C@H]2C[C@H](n3cnc4cc(F)c(F)cc43)C[C@@H]12)c1ccc(Cl)cc1
InChIKey: AYCFYWXCYNLGIN-RUPPMWDTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 401.84, ALogP 4.6, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CN(Cc3ccccc3)CCS2(=O)=O)cc1
InChIKey: KLWDASCCKLVLPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 822.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 409.53, ALogP 0.98, HBA 5, HBD 1, PSA 100.78, QED 0.77
Compound (SMILES): Cn1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)cn1
InChIKey: PHXPNPSLFQFVIU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.39, ALogP 2.4, HBA 7, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): COc1ccc(Cl)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: AODRELZHCYHJFT-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 428.96, ALogP 4.79, HBA 4, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)N1Cc2ccccc2C(C)C1C(=O)O
InChIKey: OLTZEPIQTYQYOY-OWAYNNEQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 1641.95
Compound (SMILES): Cn1ncc2cc(-c3cnc4[nH]ccc4c3N3CCC4(CC3)CNC(=O)O4)ccc21
InChIKey: PWPUINQCPPKTQG-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of tracer 236 binding to recombinant human GST/His-tagged CDK11 (1 to 502 residues)/Cyclin C( 1 to 283 residues) expressed in insect cells by Lanthascreen assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.46, ALogP 3.2, HBA 6, HBD 2, PSA 88.07, QED 0.54
Compound (SMILES): Cc1c(O[C@@H](C)COc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: WOGNCLWOGXPXSG-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 418.46, ALogP 5, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NCC3CCC(C(=O)NO)CC3)c2cc1OC
InChIKey: OZWCKQYBEFXDQE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human C-terminal His-tagged HDAC2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 439.51, ALogP 4.54, HBA 7, HBD 3, PSA 105.85, QED 0.37
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](/C=C/C=C/C=C/[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H](O)CC[C@H]6[C@H]45)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: SVEQGDNDPJGVIX-ZEXIKNFRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using BFC as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 652.96, ALogP 8.89, HBA 4, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: XBNLAJJBQNSKET-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 496.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.52, ALogP 3.37, HBA 3, HBD 3, PSA 81.67, QED 0.73
Compound (SMILES): COc1ccc2c(c1)[C@H]1OCCN(CCCCNC(=O)c3cccnc3)[C@@H]1CO2
InChIKey: SFPBOMSMCNVMGQ-TZIWHRDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 9.16 nM (pChEMBL 8.039999961853027)
Descriptors: MW 397.48, ALogP 2.43, HBA 6, HBD 1, PSA 72.92, QED 0.72
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccoc3)cc2[nH]1
InChIKey: WTTOXJPIYYZQSP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 2 NS2B (50 to 95 residues)/NS3 (1 to 182 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.4, ALogP 3.16, HBA 3, HBD 3, PSA 70.06, QED 0.69
Compound (SMILES): Fc1ccc2c(-c3ccc4[nH]nnc4c3)c[nH]c2c1
InChIKey: PIDAZAINDJSUST-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 252.25, ALogP 3.25, HBA 2, HBD 2, PSA 57.36, QED 0.55
Compound (SMILES): Cc1c(OC[C@H](C)Oc2ccc(F)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: LIPDNLFHIMRYJV-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 418.46, ALogP 5, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): CCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: MIGCLPHEGAEITL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX-1 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 409.5, ALogP 2.58, HBA 7, HBD 2, PSA 105.95, QED 0.66
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2C[C@@H]3C[C@@H]3[C@@H]2Cc2ccccc2)[nH]1
InChIKey: FZLLSBHPQYLGLH-WDSOQIARSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.45, ALogP 2.28, HBA 4, HBD 1, PSA 48.57, QED 0.92
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccn2)nc2nc(OC)c(-c3nnn[nH]3)cc21
InChIKey: ZVLVRPZRYVSTFH-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT-15 cells assessed as inhibition of 14C acetate incorporation into fatty acids measured after 24 hrs by scintillation counting based cellular lipids assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 428.46, ALogP 2.32, HBA 9, HBD 2, PSA 127.52, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C#Cc1cc(-c2cnn(C)c2)cnc1N
InChIKey: CEUSZLVORFRBCV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of human full length recombinant Fyn by radiometric scintillation counting analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 543.47, ALogP 6.06, HBA 5, HBD 2, PSA 85.83, QED 0.24
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCOC/C=C/COc3cccc2c3)cc1OC
InChIKey: WAUBVJRWQJBYNY-SGYAFFFDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): CN1CCN(c2ncc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cn2)CC1
InChIKey: HETZJTKUZBUOBT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.88, ALogP 4.18, HBA 8, HBD 2, PSA 82.1, QED 0.58
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cncc(NC(=O)c2ccnc3[nH]ccc23)c1
InChIKey: CWBJELZIHSQSHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.53, ALogP 3.6, HBA 5, HBD 3, PSA 103.01, QED 0.41
Compound (SMILES): COc1ccc2ccc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCS5)CO3)c2n1
InChIKey: IYDSEXALBFJDID-WIRVKHDMSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 488.54, ALogP 2.09, HBA 10, HBD 2, PSA 107.85, QED 0.51
Compound (SMILES): c1ccc2c(-c3ccc4c(c3)nnn4CC3CC3)c[nH]c2c1
InChIKey: PNVPYPBYZNFQOS-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 288.35, ALogP 3.99, HBA 3, HBD 1, PSA 46.5, QED 0.62
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F
InChIKey: UXYDXGKJWBUZOQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 using biotinylated-EQEDEPEGDYFEWLE peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 390.8, ALogP 3.95, HBA 4, HBD 1, PSA 70.69, QED 0.73
Compound (SMILES): N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)cc3)C2=S)cc1Cl
InChIKey: NCXUTHWYFBPSNO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells cotransfected with ARE-LUC incubated for 20 to 24 hrs in presence of AR agonist R1881 by steady-glo luciferase reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 467.98, ALogP 3.8, HBA 6, HBD 1, PSA 81.49, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: GPSOVUJWIMLCRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 400.44, ALogP 4.29, HBA 8, HBD 0, PSA 85.49, QED 0.43
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(SC(C)(C)c3ccccc3)nc21
InChIKey: ALSQLMSLDSIMMV-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.49, ALogP 4.15, HBA 6, HBD 0, PSA 52.71, QED 0.4
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(F)c1
InChIKey: NLSVGCWZYHYDOF-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.45, ALogP 4.11, HBA 6, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccc(O)cc4)CC3)c(O)cc(O)c12
InChIKey: KDGSEUCXCOWAEW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.49, ALogP 3.6, HBA 8, HBD 4, PSA 117.61, QED 0.36
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1cccc(Cl)c1Cl)CC2
InChIKey: LTNOCTARMCCZMF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 471.38, ALogP 5.2, HBA 4, HBD 2, PSA 61.8, QED 0.52
Compound (SMILES): COc1ccc(OC)c(-n2nnc(S(=O)(=O)c3ccccc3)c2C)c1
InChIKey: ZWGOBADKIHKJTG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.41, ALogP 2.43, HBA 7, HBD 0, PSA 83.31, QED 0.7
Compound (SMILES): COc1nn(-c2cccnn2)cc1C(=O)Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1
InChIKey: MOLIHTQGCBSUGT-NSHDSACASA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.39, ALogP 2.7, HBA 10, HBD 1, PSA 125.53, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccc5ccccc5n4)n3)cc1)CC2
InChIKey: FNNNBZNOSKERNV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 671.76, ALogP 5.77, HBA 11, HBD 1, PSA 125.75, QED 0.18
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)C(c1ccccc1)C1=C(N2)c2ccccc2C1=O
InChIKey: VHTXHRSNMNSQEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.36, ALogP 2.52, HBA 5, HBD 3, PSA 100.87, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: GBGTXIJEYNBKMD-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells measured up to 4 hrs at10 mins time interval competition fluorescence polarization (FP) assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 496.38, ALogP 2.41, HBA 7, HBD 2, PSA 123.05, QED 0.49
Compound (SMILES): N#CC1(NC(=O)CN(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: URVYGBWHNFNMQH-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human liver CatB using Z-FR-AMC as substrate by fluorescence assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 409.49, ALogP 4.17, HBA 3, HBD 1, PSA 73.2, QED 0.64
Compound (SMILES): C[C@](O)(Cn1cnc(C(F)(F)F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UXKBPMXWVBTRAY-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: IC50 = 1013 nM (pChEMBL 5.989999771118164)
Descriptors: MW 407.27, ALogP 2.58, HBA 6, HBD 2, PSA 103.83, QED 0.76
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: KXRNXSYVAAEIGF-XLIONFOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.49, ALogP 4.23, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): COc1ccccc1NC1=C(c2ccccc2OC)C(=O)NC1=O
InChIKey: CELPYNPZDXDNQD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 324.34, ALogP 2.18, HBA 5, HBD 2, PSA 76.66, QED 0.82
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-UNXOBOICSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3sccc3Br)CC2)cc1
InChIKey: NDHFXCJKXJLOMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 458.36, ALogP 1.76, HBA 5, HBD 1, PSA 100.78, QED 0.76
Compound (SMILES): COc1ccccc1/C(C)=C/c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2
InChIKey: KMUUDGYHKIEWFA-TVADFSRQSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.58, ALogP 6.1, HBA 5, HBD 1, PSA 93.14, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: LSYJOCCAIPRYCZ-OBJOEFQTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 catalytic subunit by fluorometric analysis
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 474.59, ALogP -3.09, HBA 7, HBD 9, PSA 221.39, QED 0.05
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(OC)c(O)cc2OC)cc1
InChIKey: HBLBBNLKFJMUIP-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 104.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 614.76, ALogP 3.79, HBA 8, HBD 3, PSA 134.63, QED 0.22
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC23CC4CC(CC(C4)C2)C3)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: JYZJRJRLJFXOST-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 503.64, ALogP 4.66, HBA 4, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CCCCCc1cc(OC)c2cc(Cc3ccccn3)c(=O)oc2c1
InChIKey: KMEQCPPYMZPAHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 337.42, ALogP 4.52, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4ccoc4)n3)cc1)CC2
InChIKey: OJSZIXLSBFCESW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 610.67, ALogP 4.81, HBA 11, HBD 1, PSA 126, QED 0.22
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)cc2)CC1
InChIKey: CJGXYTXDCLOCPM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 462.91, ALogP 5.39, HBA 6, HBD 2, PSA 56.32, QED 0.53
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(C(OCC3CC3)c3ccccc3)cc2F)c1
InChIKey: HBXVQXKJLUQKAE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Plasma Kallikrein Activity Assay: The effect of compounds of the invention on human plasma kallikrein activity was determined using the chromogenic substrates (DiaPharma Group, Inc., West Chester, Ohio, USA). In these experiments, 2 nM kallikrein (Enzyme Research Laboratories, South Bend, Ind., USA) was incubated with 80 μM S2302 (H-D-Pro-Phe-Arg-p-nitroaniline) in the absence or presence of increasing concentrations of compounds of the invention in a final volume of 200 μL Tris-HCl buffer (200 mM NaCl; 2.5 mM CaCl2; 50 mM Tris-HCl, pH 7.8).After incubation at 30° C., the activity of kallikrein was measured as a change in absorbance at OD 405 nm using BioTek PowerWave X340 Microplate Reader (Winooski, Vt., USA). Data were analyzed using SigmaPlot software (Systat Software, Inc., San Jose, Calif., USA) (Four Parameter Logistic Curve). Ki values for the inhibitors were determined using the Cheng-Prusoff equation (Biochem. Pharmacol. 1973, 22, 3099).
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 538.55, ALogP 6.26, HBA 5, HBD 2, PSA 82.17, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2cnn(-c3ccc(N4CCCC4=O)cn3)c2O)cc1
InChIKey: FQPCDARDFGDSKP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of full length human N-terminal His-tagged/TEV cleavage fused PHD2 expressed in baculovirus infected insect cells using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 345.36, ALogP 2.64, HBA 6, HBD 1, PSA 95.04, QED 0.79
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4F)CC3)c2n1
InChIKey: BEOSXWIEPVUVCZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.38, ALogP 4.48, HBA 5, HBD 1, PSA 50.28, QED 0.49
Compound (SMILES): CN(C)CCCn1nc(Cc2nnc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n2C)c2ccccc2c1=O
InChIKey: WSSZFFYJMSHQBH-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 644.67, ALogP 6.45, HBA 9, HBD 1, PSA 97.94, QED 0.11
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl
InChIKey: CLCTZVRHDOAUGJ-SYVGMNBRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Induction of AR degradation in human VCaP cells
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 812.3, ALogP 3.7, HBA 12, HBD 2, PSA 181.17, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCc6ccc(OC(C)=O)cc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JOEJTTSUQWUTQC-SCYFHADWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 612.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 620.79, ALogP 6.62, HBA 7, HBD 1, PSA 69.26, QED 0.21
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: WPGAVSDZYIRUGE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at His-tagged human FXR LBD assessed as induction of coactivator SRC-1 peptide recruitment measured after 30 mins by plate reader analysis
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 615.44, ALogP 8.26, HBA 6, HBD 1, PSA 92.35, QED 0.24
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCOCC3)c(C)c2)ncc1Cl
InChIKey: IWCUHRIIUCIMLP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 510, ALogP 3.56, HBA 8, HBD 4, PSA 120.51, QED 0.36
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: LMELLUUCIBAGMW-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT2 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 454.61, ALogP 4.61, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): CO[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: QBWYSKJNFZLVTC-CSMHCCOUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 231.06
Compound (SMILES): NC[C@@H]1C[C@@H](CCCB(O)O)[C@@H](C(=O)O)N1
InChIKey: JKMVZJNYSPHDDD-CSMHCCOUSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human ARG1 in HEK293 cells by cell based assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.07
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LFYXFYWCCDXVIA-YFUOVJHYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 902.16, ALogP 1.03, HBA 12, HBD 9, PSA 263.45, QED 0.04
Compound (SMILES): CCc1nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n1Cc1ccccn1
InChIKey: JEEJHFBYAPXUQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 413.48, ALogP 4.87, HBA 7, HBD 0, PSA 78.86, QED 0.41
Compound (SMILES): CCC(CC)(c1nnc[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: LLAGBOYGCWFAEA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 376.44, ALogP 4.56, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)c[nH]4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: OGUIJAGVRRBBIX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.99, ALogP 5.72, HBA 6, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): COc1cc2c(NC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc(C)nc2cc1OCCCN1CCCC1
InChIKey: WTVIBMHPUDQIBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 535.65, ALogP 3.41, HBA 10, HBD 3, PSA 124.97, QED 0.2
Compound (SMILES): Nc1cc(Cc2ccn(Cc3cccc(-c4ccccc4)c3)n2)c2nn[nH]c2n1
InChIKey: QSUKDZYBAJPRAU-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of C-terminal hexaHis-tagged TPO (unknown origin) expressed in Trichoplusia ni insect cells using 3-iodo tyrosine as substrate preincubated for 10 mins followed by substrate and H2O2 addition and further incubated for 15 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.44, ALogP 3.44, HBA 6, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): Cc1nc2c3cc(-c4ccc(NS(C)(=O)=O)cc4C)c(Cl)cc3[nH]c(=O)n2n1
InChIKey: RXWRFWXLZLLXSL-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Displacement of FITC-labelled SP2 probe from human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by FPA competition assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 417.88, ALogP 2.88, HBA 6, HBD 2, PSA 109.22, QED 0.53
Compound (SMILES): NC(=O)C1CN(Cc2cccnc2)c2ccccc2O1
InChIKey: BBLQOZOCUFCPHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 269.3, ALogP 1.33, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): COc1cc(C(=O)NCCCCN2CCO[C@@H]3c4ccccc4OC[C@H]32)cc(OC)c1OC
InChIKey: CIZKQMKMGUKASR-AUSIDOKSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 456.54, ALogP 3.06, HBA 7, HBD 1, PSA 78.49, QED 0.58
Compound (SMILES): COc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: CVHZKPJZRQJCSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 272.35, ALogP 1.89, HBA 4, HBD 2, PSA 53.18, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(CN2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: WVEAWXYDUUDAQS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 368.43, ALogP 2.89, HBA 5, HBD 1, PSA 81.86, QED 0.84
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2[C@H](C)C(F)(F)F)n1
InChIKey: VOAVBNDXAXMDDN-SECBINFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of full-length human ASK1 expressed in HEK293T cells assessed as reduction in autophosphorylation of ASK1 at T383 residue incubated for 1 hr
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 395.35, ALogP 2.46, HBA 8, HBD 1, PSA 99.75, QED 0.71
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](C/C=C/C[C@@H]4CC5=CC(=O)CC[C@]5(C)[C@H]5CC[C@]6(C)[C@@H](O)CC[C@H]6[C@H]45)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: FKJMMUCCAVJSJW-OKDLJLRWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using BFC as substrate
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 628.94, ALogP 8.56, HBA 4, HBD 2, PSA 74.6, QED 0.31
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(Oc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIKey: OFEJCYCEXAYXCY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 41879.36 nM (pChEMBL 4.380000114440918)
Descriptors: MW 436.47, ALogP 3.27, HBA 6, HBD 4, PSA 125.76, QED 0.18
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CCCC4=O)cc2)cc1
InChIKey: OHFPPMNULPSPPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 381.46, ALogP 3.5, HBA 5, HBD 1, PSA 81.06, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: KBVGKKIIWKCHBO-GSRZOBFVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.59, ALogP 1.33, HBA 6, HBD 2, PSA 117.34, QED 0.57
Compound (SMILES): COc1ccccc1C1=C(Nc2ccc(-c3ccsc3)cc2)C(=O)NC1=O
InChIKey: OPQGXEBMACYTIN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 376.44, ALogP 3.9, HBA 5, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: MUSDVFBSNCGDJV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.52, ALogP 4.11, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccccc3Cl)cccc21
InChIKey: KAYDYSWEBWGTPA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 880.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 440.95, ALogP 4.7, HBA 5, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: HQCGJYAGDJIWIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 414.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 270.22, ALogP 0.35, HBA 6, HBD 1, PSA 133.51, QED 0.48
Compound (SMILES): C#CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
InChIKey: SIFFAYSEHIUEHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.45, ALogP 2.78, HBA 5, HBD 2, PSA 105.72, QED 0.48
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2cccc(CN3CCCCC3)c2)c1
InChIKey: MDCXAYZGVUQYOO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 520.66, ALogP 4.74, HBA 7, HBD 1, PSA 93.65, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(OCCNCc3ccc(F)cc3)cccc21
InChIKey: AQDWXWZTCBXVCR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 985.1 nM (pChEMBL 6.010000228881836)
Descriptors: MW 424.5, ALogP 4.19, HBA 5, HBD 1, PSA 60.33, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)c(C(=O)O)c2)c1=O
InChIKey: SLJHYPHBSSSUNE-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 414.44, ALogP 0.85, HBA 7, HBD 2, PSA 110.56, QED 0.7