lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(NCCCc2ccccc2)nc(-c2cc(Cl)ccc2CO)n1
InChIKey: ITJQCZIUBPLXKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from recombinant human 5HT2B stably expressed in HEK cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting analysis
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 369.86, ALogP 3.31, HBA 6, HBD 3, PSA 96.95, QED 0.55
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2cnc(N(C)C)c(-c3ccc(C#N)cc3)c2)cc1
InChIKey: QDVWKIWDKJSFEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of human 6His-TEV-SHM-MAP4K4(2 to 328)-GNS expressed in baculovirus-infected sf21 cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 75 to 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.48, ALogP 4.49, HBA 4, HBD 1, PSA 69.02, QED 0.7
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[s+]1[O-]
InChIKey: IONYSPGVHWASTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 428.54, ALogP 4.19, HBA 6, HBD 0, PSA 84.13, QED 0.46
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCS(=O)(=O)CC2
InChIKey: DZTJZUAOGBUBNK-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing APP695 assessed as reduction in Abeta42 level measured after 18 hrs by sandwich ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 511.58, ALogP 2.65, HBA 9, HBD 2, PSA 136.63, QED 0.63
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)N(C)CCO2.N.N
InChIKey: SIVQCQRTJYOFBY-CXOSUTOZSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 728.74, ALogP 3.99, HBA 10, HBD 4, PSA 197.18, QED 0.05
Compound (SMILES): COc1cc(N2CCNC2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: XTOSJDBUWRFEGO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of N-terminal GST-tagged human ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in Baculovirus expression system using IRS1 as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 517.01, ALogP 4.34, HBA 8, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): CC(=O)NC1CCCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: VYTPNDKTGJQWFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.62, ALogP 3.17, HBA 8, HBD 2, PSA 99.27, QED 0.44
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]21
InChIKey: JCDBXTYJLBHCTL-BRWVUGGUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 390.52, ALogP 4.43, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(C(F)(F)F)c2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HPMCYVKQMXQGIY-XPZQZJKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 618.75, ALogP 4.39, HBA 9, HBD 4, PSA 122.88, QED 0.34
Compound (SMILES): O=C(NCc1ncccc1Cl)c1ncn(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: WCJGURISQBSCBJ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 410.87, ALogP 1.92, HBA 7, HBD 3, PSA 113.41, QED 0.38
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SBMKADBAXZGLKE-PRMRSNQMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Displacement of (S)-1-((R)-2-amino-3-phenylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide from bovine beta-trypsin in phosphate/HEPES/Tricine/Tris buffer by ITC method
Measurement: Kd = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.54, ALogP 2.85, HBA 4, HBD 2, PSA 88.32, QED 0.61
Compound (SMILES): c1ccc(Nc2nc(NC3CC3)nc(-c3ccccc3)n2)cc1
InChIKey: VPDVMSNQYXFANI-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant in human U87MG cells assessed as reduction in 2-HG levels after 48 hrs by celltiter glo reagent-based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 303.37, ALogP 3.86, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cc(-c2ccsc2)cc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: PQABAPGUQXEQPN-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.57, ALogP 3.17, HBA 7, HBD 1, PSA 94.3, QED 0.69
Compound (SMILES): O=C1CNC(=O)[C@H](CCCCNC(=S)CNC(=O)c2ccccc2Nc2cccc(OCCc3ccccc3)c2)N1
InChIKey: MTBMBXFNDPBHBW-MHZLTWQESA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human N-terminal His-tagged SIRT3 (102 to 399 residues) expressed in Escherichia coli using p53 (Gln-Pro-Lys-Lys(Ac)) (317 to 320 residues) as substrate incubated for 3 hrs measured up to 30 mins by fluorescence assay
Measurement: IC50 = 69200 nM (pChEMBL 4.159999847412109)
Descriptors: MW 573.72, ALogP 3.48, HBA 6, HBD 5, PSA 120.59, QED 0.15
Compound (SMILES): C=CCCn1cc(-c2ccc(C)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: IPJBCIJCPIYZEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.47, ALogP 3.35, HBA 4, HBD 1, PSA 67.33, QED 0.68
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc(F)c3)c3ccc(OC)cc23)[nH]1
InChIKey: JEEISHOETYAZSP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 long receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.5, ALogP 4.07, HBA 6, HBD 2, PSA 106.08, QED 0.45
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: JZVHQTYBPLZJHV-FZERXGNXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 536.73, ALogP 2.81, HBA 9, HBD 4, PSA 122.88, QED 0.4
Compound (SMILES): COc1cc2c3c(c1)-c1c(cccc1OCCCF)C[C@H]3N(C)CC2.Cl
InChIKey: NPTRBLVHYZQTQL-GMUIIQOCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 341.43, ALogP 4.19, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(NO)[C@@H]1C[C@@H](O)CN1Cc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: BUBHQCIKWLNCSK-RPWUZVMVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 1.36, HBA 6, HBD 3, PSA 85.27, QED 0.37
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CCN)c4ccccc43)CC2)CC1.Cl.Cl
InChIKey: DGBPMRFUIBNOCA-XWOHEVPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.58, ALogP 4.99, HBA 3, HBD 1, PSA 34.19, QED 0.81
Compound (SMILES): CC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: RRRSFZOOLHWZKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.56, ALogP 1.28, HBA 10, HBD 2, PSA 122.39, QED 0.59
Compound (SMILES): CC(C)Oc1ccc2cccnc2c1-c1cccc2cccnc12
InChIKey: KNYRBWKETQRRIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabcyl-labeled DNA hybrid as substrate measured after 1 hr by FRET based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.39, ALogP 5.24, HBA 3, HBD 0, PSA 35.01, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: PRKFMYKTDXETGP-VFKHWSGTSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 2021.4
Compound (SMILES): COc1ccccc1-c1ccc(Oc2cc(=O)n(O)c(=O)n2C)cc1
InChIKey: FDQRLNABYLFYGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of re-constituted HIV1 reverse transcriptase RNase H domain fragment
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.34, ALogP 2.25, HBA 7, HBD 1, PSA 82.69, QED 0.74
Compound (SMILES): Cc1cccc2oc(=O)cc(NCCCN3CCN(c4nccc5ccc(F)cc45)CC3)c12
InChIKey: MOQSLLNESBXLIJ-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.53, ALogP 4.41, HBA 6, HBD 1, PSA 61.61, QED 0.35
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c(CC=C(C)C)c1/C=C/c1ccc(O)cc1
InChIKey: MTVXRRAAXZXGQT-NTEUORMPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 production using arachidonic acid substrate by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 364.49, ALogP 5.99, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): Fc1ccc(-c2cc(=S)c3ccc4ccccc4c3o2)cc1
InChIKey: ZDRKZYAFBRJJIG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 42.8 nM (pChEMBL 7.369999885559082)
Descriptors: MW 306.36, ALogP 6.12, HBA 2, HBD 0, PSA 13.14, QED 0.31
Compound (SMILES): N#CC1(c2ccccc2)CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: ZTVVBJSLBZEJEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 369.45, ALogP 2.03, HBA 4, HBD 1, PSA 104.26, QED 0.89
Compound (SMILES): Nc1nc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: YTLXZBYKKIEEEO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.22, ALogP 4.76, HBA 4, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): C[C@@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: BNATWTSFOSDXBZ-CQYHMPFISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of recombinant His6-tagged human MCL1 (171 to 327 residues) expressed in Escherichia coli and biotinylated Bim BH3 peptide interaction using Biotin-DMRPEIWIAQELRRIGDEFNAYYARR as substrate incubated for 60 mins by TR-FRET analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 587.18, ALogP 5.22, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: OEVKBCXAOXQRTD-RUPCYPOASA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 811.94, ALogP 7.72, HBA 8, HBD 5, PSA 186.67, QED 0.09
Compound (SMILES): O=C(c1ccccc1)c1ccc2c(c1)N=CCC(c1c(O)c3c(=O)oc4ccccc4c3oc1=O)=N2
InChIKey: XIEGXRIVEOCFHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of subunit exchanging activity of His and Flag-tagged HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells after 2.5 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.44, ALogP 5.06, HBA 8, HBD 1, PSA 122.44, QED 0.22
Compound (SMILES): CCCCN(CC)C(=O)[S-].[Na+]
InChIKey: XRZJFVHWCIVACE-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 161.27, ALogP 2.16, HBA 1, HBD 1, PSA 20.31, QED 0.63
Compound (SMILES): O=C(c1c[nH]nn1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: VMPIYMFZXCYLDZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.4, ALogP 1.62, HBA 5, HBD 1, PSA 94.55, QED 0.91
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(C(=O)NC3CCN(C#N)C3)cn2)CC1
InChIKey: BWELICHMKYRHJC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.43, ALogP 0.65, HBA 7, HBD 1, PSA 101.8, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KLTPQGIBPCHXAQ-ASNOGBRRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1822.11
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCc2ccccc2)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIKey: KWYDNXITTWSHTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cell membranes assessed as induction of [35S]-GTPgammaS binding after 60 mins by liquid scintillation spectrometric method
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.61, ALogP 7.53, HBA 3, HBD 1, PSA 47.14, QED 0.36
Compound (SMILES): COc1ccccc1OCCNC[C@H]1OCCO[C@H]1c1ccccc1
InChIKey: WGMAYNSCDQSFFQ-UXHICEINSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human recombinant alpha 1D adrenergic receptor expressed in CHO cells incubated for 30 mins by radioligand competition binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2)C3)n(C)c1=O
InChIKey: OFZIERSDRHBFPG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 373.84, ALogP 1.15, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)cc1OC
InChIKey: KZUGTQOTBXXYQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 433.35, ALogP 3.9, HBA 9, HBD 0, PSA 97.32, QED 0.45
Compound (SMILES): O=S(=O)(NC1C=C[C@H](O)[C@@H](CO)O1)c1ccc(O)cc1
InChIKey: KAFRAVCUIRHYFC-WIKAKEFZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 301.32, ALogP -0.7, HBA 6, HBD 4, PSA 116.09, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: DGGAFLMUGXDMNX-NHRYRXKOSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to human Bcl2A1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 2682.05
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: DKBSGYPCHLEGLU-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal His6-tagged GGPPS Y246D mutant expressed in Escherichia coli BL21(DE3) using [14C]-IPP and FPP as substrates after 10 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.4, ALogP 3.66, HBA 7, HBD 6, PSA 181.97, QED 0.2
Compound (SMILES): NS(=O)(=O)NCc1nnc(C(=O)c2nc3cc(F)c(C(=O)NCC(F)(F)F)cc3s2)o1
InChIKey: MMFLOBKIGRXPRE-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of EL in human HT1080 cells using D31-POPC-HDL as substrate incubated for 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 482.4, ALogP 0.63, HBA 9, HBD 3, PSA 170.17, QED 0.33
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CC(C)CNC3=O)cc(C)c1Cl
InChIKey: NPRBBGWHYUDQBX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 553.53, ALogP 6.97, HBA 5, HBD 1, PSA 61.08, QED 0.26
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(Oc3ccccc3)c(OCC3COC3)c2)c(=O)n1-c1ccccc1
InChIKey: TVUJZRDILIPRHT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Agonist activity at TrkA (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of NGF by fluorescence complementation assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 459.46, ALogP 2.49, HBA 8, HBD 1, PSA 104.55, QED 0.46
Compound (SMILES): CO[C@@H]1[C@H](NCCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NXSJMRCTGYTSTK-SQHKIPTKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to recombinant human full-length N-terminal His-tagged ABL1 expressed in baculovirus expression system incubated for 1 hr by TR-FRET assay
Measurement: Kd = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 901.82
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(C)C4)cc(C)c1OCCOCc1ccc(/C=C/C(=O)NO)cc1
InChIKey: ZEPOIXBVVRUQAI-CMDGGOBGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using biotinylated histone H3 KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 560.68, ALogP 4.37, HBA 8, HBD 3, PSA 116.78, QED 0.12
Compound (SMILES): CN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C4CC4)C3)c2)C1
InChIKey: QFRIGJQJVRCBFQ-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.46, ALogP 2.09, HBA 7, HBD 1, PSA 100.43, QED 0.62
Compound (SMILES): C=CCN1C(=O)C(O)(CC(=O)c2ccc3ccccc3c2)c2ccccc21
InChIKey: IJNQZAMDGJJWJR-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 357.41, ALogP 3.83, HBA 3, HBD 1, PSA 57.61, QED 0.56
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccccc3F)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: LBETYHWTGGCABN-DZBNJKESSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 515.55, ALogP 2.65, HBA 9, HBD 4, PSA 125.55, QED 0.29
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: CPGYMCGDRVZGLU-KMKOMSMNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 455.27, ALogP 2.91, HBA 8, HBD 2, PSA 118.64, QED 0.68
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(OCCCCCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1
InChIKey: DQGQXFRCIYCGOE-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human N-terminal tagged human HDAC5 expressed in HEK293T/17 using Boc-[TFA-Lys]-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 779.85, ALogP 4.49, HBA 12, HBD 5, PSA 217.19, QED 0.04
Compound (SMILES): O=C(CCCC(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIKey: PHWPEULWFLWFAR-RTBURBONSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal GST-tagged VEGFR2 (D807 to V1356 residues) expressed in sf9 cells using Poly(Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]-ATP by scintillation counting method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 563.48, ALogP 6.61, HBA 4, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): CN1CCN(c2nc(N)nc(COc3ccccc3)n2)CC1
InChIKey: FRSPYOUEGGGSKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 1 hr by radioligand binding assay
Measurement: Ki = 8726 nM (pChEMBL 5.059999942779541)
Descriptors: MW 300.37, ALogP 0.78, HBA 7, HBD 1, PSA 80.4, QED 0.89
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](N)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XCBICKGEMRFEML-XBNNLADJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 673.43, ALogP -2.38, HBA 20, HBD 7, PSA 335.44, QED 0.11
Compound (SMILES): COc1ccc(/C=C2\NC(=O)N(CCCCN3CCN(c4ccccc4OC)CC3)C2=O)cc1OC1CCCC1
InChIKey: XRNYMDLTXKVPLN-DAFNUICNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human recombinant 5-HT1A receptor expressed in CHOK1 cells incubated for 25 mins followed by addition of methiothepin by microbeta2 scintillation counter
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 548.68, ALogP 4.52, HBA 7, HBD 1, PSA 83.58, QED 0.25
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: SYUNDQXGLSULAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): S=C1Sc2cc(Cl)ccc2C2=NCCCN12
InChIKey: HFTPEFGKDFCIRR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: IOVHNTGPBGVBFQ-QVSSDPGQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1720.97
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cscn4)c(CN)c3)ccc12
InChIKey: QMLWVSKDYLAYRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.49, ALogP 4.29, HBA 6, HBD 2, PSA 87.05, QED 0.54
Compound (SMILES): CCN(C)C(=O)Oc1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIKey: MFXKQHXOACNCJP-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.36, ALogP 3.74, HBA 4, HBD 1, PSA 66.84, QED 0.67
Compound (SMILES): NC(=O)CNC(=O)[C@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: PIEYONFDGVLHEN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 515.53, ALogP 0.8, HBA 10, HBD 2, PSA 144.39, QED 0.47
Compound (SMILES): O=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO
InChIKey: IWOFJPISTOGMII-NCRNUEESSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human proMMP2 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins in presence of APMA by fluorometric assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 999.14, ALogP 2.76, HBA 12, HBD 10, PSA 307.4, QED 0.02
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(NC3CC3)n2)cn1)NO
InChIKey: JRQZWNGXFUQYOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.88, ALogP 3.1, HBA 8, HBD 4, PSA 116.99, QED 0.26
Compound (SMILES): CCc1ccc(NC(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)cc1
InChIKey: IEUKCRRKSPPPBR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 452.57, ALogP 4.35, HBA 8, HBD 2, PSA 101.28, QED 0.33
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1coc2ccccc12
InChIKey: OWYGBCDGAWXBBK-NWLBSPLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-norBNI from human delta opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 10.29 nM (pChEMBL 7.989999771118164)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CCCCCC(=O)Nc2ccccc2N)CC(=O)NCc2ccccc2)c1
InChIKey: USDBLESFYQSNAR-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.64, ALogP 4.84, HBA 4, HBD 3, PSA 104.53, QED 0.24
Compound (SMILES): Cc1c(C2(C(F)(F)F)CC2)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(NCC(C)(C)C(=O)O)c1Cl
InChIKey: GMUBBGHCRSLTDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.79, ALogP 7.52, HBA 5, HBD 2, PSA 80.29, QED 0.32
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CCO)n([C@H]3CCCNC3)c2n1
InChIKey: PKGOHWVMPQTAGB-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.24, ALogP 1.71, HBA 5, HBD 3, PSA 93.17, QED 0.7
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)C[C@@H]2Oc2ccc(CCS(=O)(=O)OCC)cc2)cc1
InChIKey: PBBMLLZQUIUGIV-CCZHJBKFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 840.97, ALogP 7.07, HBA 11, HBD 1, PSA 163.84, QED 0.08
Compound (SMILES): COC1(CCN2CC3(CCC(c4cccs4)(N(C)C)CC3)CC2=O)CCC1
InChIKey: BOHJKGADBUZLAU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.59, ALogP 4.26, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): O=C(NCCN1CCN(c2ccc(I)cc2)CC1)NN(Cc1ccccc1)c1ccccc1
InChIKey: WZQJLWDEOYLHHR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 555.46, ALogP 4.33, HBA 4, HBD 2, PSA 50.85, QED 0.32
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NC(=O)CCCc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QELHFWJQCDDNQW-CQAYMILNSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 814, ALogP 3.35, HBA 8, HBD 7, PSA 201.85, QED 0.1
Compound (SMILES): CN1CCN(NC(=O)[S-])CC1.[Na+]
InChIKey: VLCZIWNQNGRILG-UHFFFAOYSA-M
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 175.26, ALogP -0.21, HBA 3, HBD 2, PSA 35.58, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1C(=O)c1cn(-c2ccc(C(=O)O)cc2)c2c(F)cccc12
InChIKey: YWKQWQPXUJFBNY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 5 mins followed by NADPH addition measured after 40 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.83, ALogP 5.66, HBA 3, HBD 1, PSA 59.3, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NSC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: YPIQNQWJOBKIHM-QYOLMBQDSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 3620.23
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5ccc(CCN6CCOCC6)cc5)CC4)cn3)nccc12
InChIKey: NLYFSJWBMSCWSU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 513.65, ALogP 2.8, HBA 8, HBD 1, PSA 92.17, QED 0.39
Compound (SMILES): CC(C)Cc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1
InChIKey: CZPMXORQGHUMKF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.5, ALogP 3.73, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1CC[C@@]2(C)CC[C@@H]3c4ccc(OCCCN5CCC[C@H]5C)cc4CC[C@H]3[C@H]12
InChIKey: BNBNRRZULRWOQK-GIKUPPRISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 452.68, ALogP 5.55, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: AHSRRWSBOAOEPQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNalpha/IL2-induced STAT phosphorylation preincubated for 1 hr followed by IFNalpha/IL2 stimulation and measured after 15 mins by fluorescence assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 416.45, ALogP 1.95, HBA 9, HBD 3, PSA 118.24, QED 0.44
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCCc1ccccc1
InChIKey: GKEVLRUIWRFAPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.99, ALogP 3.85, HBA 4, HBD 2, PSA 89.26, QED 0.47
Compound (SMILES): O=C(CC(F)(F)F)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5nc(C6CC6)no5)cc4[nH]3)c2)CC1
InChIKey: NLHGPDUHURNAHF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 526.52, ALogP 4.23, HBA 8, HBD 2, PSA 116.07, QED 0.37
Compound (SMILES): CC(C)Oc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: XUMKYAVJJZYABR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as blocking of inward/outward currents after 20 to 48 hrs in presence of LaCl3 by patch clamp assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 400.45, ALogP 2.6, HBA 6, HBD 1, PSA 73.46, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C(C)C2CCOCC2)cn(C)c1=O
InChIKey: VWXSUJYWCXZAIC-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) by TR-FRET assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 351.45, ALogP 3.7, HBA 5, HBD 0, PSA 49.05, QED 0.72
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)c1ccccc1
InChIKey: YQOZDAYFNOUKMV-MJTWZYIFSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a JFH1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 862.94, ALogP 7.44, HBA 10, HBD 4, PSA 193.1, QED 0.11