lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-URZJWIJPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by scintillation counting method
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: AWQBNIASSUDXKN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 473.68, ALogP 4.72, HBA 4, HBD 0, PSA 60.93, QED 0.34
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)C2CCCCC2)n1
InChIKey: QTVPDZJZFZDWSN-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.39, ALogP 3.56, HBA 6, HBD 0, PSA 71.27, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: UOGMDHWOZFHJTL-WCSHHKJKSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1850.25
Compound (SMILES): CCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JSXWUVARLKOUGN-HZPDHXFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in forskolin-stimulated cAMP level measured from 3 data points after 30 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 358.48, ALogP 4.84, HBA 4, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)COc1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: IUVYUNWSUUYMFV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 9977 nM (pChEMBL 5)
Descriptors: MW 358.34, ALogP 4.34, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: MRUBACKMRWNERJ-SFHVURJKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.32, ALogP 3.23, HBA 6, HBD 2, PSA 112.7, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DXKQQTYKXIZRRJ-ODKVGLBFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1729.03
Compound (SMILES): Cn1c2ccc(I)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: UEEJVRGQULFEMN-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 572.47, ALogP 5.02, HBA 6, HBD 1, PSA 68.92, QED 0.21
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BACLDMMYPZYTOW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 499.53, ALogP 6.32, HBA 4, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccccc1Cl
InChIKey: NCWDVFHYPDVIGE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.77, ALogP 3.73, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(Nc2cccc3cccnc23)cc1
InChIKey: UTJCREGXMADUII-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 279.3, ALogP 3.1, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CCN(Cc1ccccc1F)C(=O)C(C)(C)CC
InChIKey: QRVDMEAJYFNHDO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.34, ALogP 3.61, HBA 1, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): C=CCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
InChIKey: SMZBJNNJLBYYFH-UIOOFZCWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 460.69, ALogP 4.86, HBA 3, HBD 1, PSA 30.87, QED 0.28
Compound (SMILES): COC(=O)C[C@H]1Oc2c(OC)cccc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(C)cc3)[C@]12[N+](=O)[O-]
InChIKey: ANQHNSFQGLSSID-XWZOWRKHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 620.66, ALogP 5.64, HBA 8, HBD 0, PSA 117.44, QED 0.15
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2c1C
InChIKey: ZCQFSTCIEKKBNG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 373.43, ALogP 4.03, HBA 5, HBD 1, PSA 85.61, QED 0.68
Compound (SMILES): Cn1ccnc1CNC(=O)Cn1c(-c2cccs2)cc2ccccc21
InChIKey: TUNDWEPBBZFASQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 350.45, ALogP 3.42, HBA 5, HBD 1, PSA 51.85, QED 0.6
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)O)[nH]c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
InChIKey: HGAMIPPZOZUKQJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to recombinant MBP-fused MCL1 (172 to 318 residues) (unknown origin) in presence of 1% FBS by TR-FRET assay
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.98, ALogP 6.17, HBA 4, HBD 2, PSA 80.14, QED 0.32
Compound (SMILES): Cc1ccc(-c2ccc(F)cc2)c(NCCCn2cnc(C)c2)c1
InChIKey: JVEAECJJAIFJNP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human N-terminal His6-tagged QC expressed in Escherichia coli BL21(DE3) using H-gln-gln-H as substrate in presence of NADH/H+ after 15 mins by glutamic acid dehydrogenase coupled spectrophotometric method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 323.42, ALogP 4.81, HBA 3, HBD 1, PSA 29.85, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: SKORPIQBZUHWIU-CNVWPETGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1181.42
Compound (SMILES): COc1ncccc1-c1[nH]c(Cc2ccc(O)cc2)c2oc3ccccc3c(=O)c12
InChIKey: HPLCNNLBPGXHEU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 398.42, ALogP 4.64, HBA 5, HBD 2, PSA 88.35, QED 0.46
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: LLNAKQFQCUVPGJ-ISLGDZPGSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 2757.61
Compound (SMILES): Cc1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ncnc2s1
InChIKey: UOYOWVPLBRMQFZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 0.384 nM (pChEMBL 9.420000076293945)
Descriptors: MW 462.58, ALogP 3.47, HBA 8, HBD 3, PSA 102.07, QED 0.4
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@H](CO)[C@@H]4CCCO4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: MGRNSIQUUQNPAS-HKUYNNGSSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 465.38, ALogP 3.75, HBA 4, HBD 2, PSA 82.63, QED 0.7
Compound (SMILES): N#Cc1ncc(F)c(N(CCc2ccccn2)Cc2ccc3c(c2)OCO3)n1
InChIKey: UFWMJZAFYXOUNE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.38, ALogP 2.86, HBA 7, HBD 0, PSA 84.16, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)CC2)cc1
InChIKey: MFMRVMWTLOIGKX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of Alexa647 tracer binding to full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system preincubated for 20 mins followed by tracer addition measured after 60 mins by TR-FRET based Lanthascreen assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 512.53, ALogP 5.25, HBA 4, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): C=CC(=O)N1CC[C@@H](n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: UBQLTEZUAMOROQ-HXUWFJFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 503.61, ALogP 2.56, HBA 9, HBD 1, PSA 95.83, QED 0.51
Compound (SMILES): CCCCC(NC(=O)c1cccnc1-c1csc(-c2ccccc2)n1)C(=O)C(N)=O
InChIKey: QSVMHCCIIRLTCQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 422.51, ALogP 3.22, HBA 6, HBD 2, PSA 115.04, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NS(N)(=O)=O)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: BBVAVNCXSXTXAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.5, ALogP 1.41, HBA 7, HBD 3, PSA 161.21, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YGVNZAWYMRVNCE-XPOKGGDFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 960.16, ALogP -2.59, HBA 13, HBD 15, PSA 393.48, QED 0.03
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(CO)=C[C@@H]21
InChIKey: UEXRUIOOOVZHFZ-WOJBJXKFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNC1
InChIKey: DAIRRUAQSVPBCD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 = 118.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 344.81, ALogP 2.46, HBA 7, HBD 2, PSA 90.88, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIKey: KIFFQDNJQQKOCU-XUZZJYLKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 655.1, ALogP 4.47, HBA 9, HBD 4, PSA 159.77, QED 0.27
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1ccccc1-c1csc(-c2ccccc2)n1
InChIKey: LFZBGLILWDTWBK-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 455.54, ALogP 3.87, HBA 5, HBD 2, PSA 102.15, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2cccc([N+](=O)[O-])c2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: CMRHSGURNXHEBS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 494.46, ALogP 5.53, HBA 9, HBD 1, PSA 129.62, QED 0.19
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(-c3ccc(Cl)cc3)noc2C(F)(F)F)c(F)c1F
InChIKey: OVDTZGCLGNOKQK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 461.77, ALogP 5.89, HBA 4, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(Nc3nc(C(=O)O)no3)cc2)c(Cl)c1Cl
InChIKey: NJJHNMBWKZOBQQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase A/DNA gyrase B supercoiling activity using relaxed pNO1 DNA as substrate after 30 mins in presence of biotin-labeled oligonucleotide by SybrGOLD staining based fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 396.19, ALogP 3.71, HBA 6, HBD 4, PSA 133.14, QED 0.52
Compound (SMILES): COc1cc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)ccc1Cl
InChIKey: IFIJPYCPQQHJTC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.95, ALogP 7.01, HBA 5, HBD 0, PSA 30.29, QED 0.26
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: VVVXRZQDARGUSJ-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.48, ALogP 6.44, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CN(c1ccc(S(N)(=O)=O)cc1)c1nc(-c2ccc(O)c(CO)c2)cs1
InChIKey: ODWXBQVCUGQMGH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 5816 nM (pChEMBL 5.239999771118164)
Descriptors: MW 391.47, ALogP 2.42, HBA 7, HBD 3, PSA 116.75, QED 0.61
Compound (SMILES): CCCn1c(Oc2cncc(Cl)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: PWBRVNOLYDAPNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 373.84, ALogP 4.03, HBA 6, HBD 1, PSA 85.69, QED 0.73
Compound (SMILES): Fc1cccc(OC[C@H]2CCCN2c2ncnc3[nH]ccc23)c1
InChIKey: REEPMWPBPWUQDS-CYBMUJFWSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.35, ALogP 3.14, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Br)c(F)c1
InChIKey: QCKRUHWOAPBQOZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 542.21, ALogP 7.04, HBA 4, HBD 1, PSA 68.29, QED 0.29
Compound (SMILES): CCS(=O)(=O)Nc1cccc([C@@H](O)CNCCc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: YWLVJSCNIGKBRT-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at recombinant human beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cyclic AMP after 30 mins
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.6, ALogP 2.13, HBA 7, HBD 4, PSA 137.59, QED 0.24
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3C#N)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: SNXHALQWYYARHC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 493.52, ALogP 6.68, HBA 5, HBD 3, PSA 120.68, QED 0.26
Compound (SMILES): Cc1cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)ccc1C(F)(F)F
InChIKey: WRMNIROOWCNWJI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation method
Measurement: EC50 = 4129 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.46, ALogP 5.6, HBA 6, HBD 0, PSA 56.74, QED 0.37
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCCCSc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: CTRJWUNIPJHDHH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.58, ALogP 3.29, HBA 8, HBD 3, PSA 125.65, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: BEOLWJVNPROZQJ-AQSKNYQYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: Ki = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 2081.61
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC2CCNCC2)cc1
InChIKey: DHKMEXBVLDKGIA-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 505.64, ALogP 5.35, HBA 7, HBD 2, PSA 73.75, QED 0.32
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2C1)OCO3.[I-]
InChIKey: CCAVELLKNATYAJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 206.26, ALogP 1.55, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): CC(c1ccc2ncc(-c3cnn(C)c3)cc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
InChIKey: FALAPGQSNREIHR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.48, ALogP 3.18, HBA 10, HBD 0, PSA 105.02, QED 0.42
Compound (SMILES): OCC1(CO)NC[C@@H](O)[C@H]1O
InChIKey: IAECFYWZNPLBOO-RFZPGFLSSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Competitive inhibition of coffee beans alpha-galactosidase pre-incubated for 1 hr followed by p-nitrophenyl-alpha-D-galactopyranoside substrate addition by fluorescence detection based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): CCCCCCCCCCCCNc1nc(C)cc(N(C)C)n1
InChIKey: AFQMOKGVILAWQH-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using GTP as substrate after 30 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.53, ALogP 5.18, HBA 4, HBD 1, PSA 41.05, QED 0.51
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1ccccn1)CC3
InChIKey: SLYMLQUWVFVRAM-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 453.57, ALogP 4.1, HBA 7, HBD 1, PSA 72.7, QED 0.43
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2n1CCCO
InChIKey: ZTXNPYTZCBSSPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.48, ALogP 3.72, HBA 3, HBD 2, PSA 54.26, QED 0.86
Compound (SMILES): Cc1ccc2occ(C(=O)Nc3ccccc3)c(=O)c2c1
InChIKey: SWQVALHCUZYGCC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 21.35 nM (pChEMBL 7.670000076293945)
Descriptors: MW 279.3, ALogP 3.35, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)O
InChIKey: SCSNRDLUTWFBAS-HNNXBMFYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 391.42, ALogP 0.95, HBA 5, HBD 4, PSA 133.83, QED 0.31
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: LNFRMPJWRZFBPR-KJYTXNCISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in HEK293 cells assessed as reduction in norepinephrine reuptake
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.62, ALogP 3.44, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: PJCPSQMZDDTRCV-YNGKYYQNSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 387.44, ALogP 2.84, HBA 3, HBD 4, PSA 94.22, QED 0.49
Compound (SMILES): C[C@@H]1[C@H](c2ccc(F)cc2)OC(=O)N1c1cccc(C#N)c1
InChIKey: YESJMOPOKUWXHE-BDJLRTHQSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.3, ALogP 3.78, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): COc1cc2nc(N(C)C3CCOCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: YZKSFIDWZNHYLM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a catalytic domain (913 to 1193 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 415.54, ALogP 2.77, HBA 8, HBD 1, PSA 71.98, QED 0.77
Compound (SMILES): CC1=CN(c2ccc(S(N)(=O)=O)cc2)C(N2C=CN(C)C=C2)N1
InChIKey: UKNZIQWFSOJQCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 90650 nM (pChEMBL 4.039999961853027)
Descriptors: MW 333.42, ALogP 1.08, HBA 6, HBD 2, PSA 81.91, QED 0.86
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: PZEOQSFUEMYRIK-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 565.63, ALogP 5.52, HBA 8, HBD 5, PSA 146.37, QED 0.16
Compound (SMILES): CCCc1ccc(S(=O)(=O)Oc2ccc3c(C)c(Cl)c(=O)oc3c2)cc1
InChIKey: VXNNRHJPEAHNPC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 392.86, ALogP 4.48, HBA 5, HBD 0, PSA 73.58, QED 0.47
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(CN3CCOCC3)cc2)n1
InChIKey: LNLFHMPFYGTZGO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.61, ALogP 2.16, HBA 8, HBD 2, PSA 132.44, QED 0.3
Compound (SMILES): CC(C)Nc1nc(N[C@H]2CC[C@H](NC(=O)C3CCCN(C)C3)CC2)c2cc(-c3ccccc3)ccc2n1
InChIKey: VVIYLZRRZMNPBS-FBQBJMIQSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 500.69, ALogP 5.3, HBA 6, HBD 3, PSA 82.18, QED 0.41
Compound (SMILES): CO/N=C(\C)c1cccc(OCc2ccccc2/C(=N\OC)C(=O)OC)c1
InChIKey: HMXWUFHFKWQWNN-PQPQYNOBSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha (unknown origin) transcriptional activity expressed in human HCT116 cells by HRE luciferase reporter gene assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 370.41, ALogP 3.16, HBA 7, HBD 0, PSA 78.71, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: MVDHHVDFVGYLHO-JKFUYOIKSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1786.08
Compound (SMILES): c1ccc(CCN(CCc2ccccc2)CC2CCC2)cc1
InChIKey: UVVSMIXHWCSTBL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 293.45, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1nc(-c2ccccc2)cs1
InChIKey: VBVNHQZHMQAACS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR T877A mutant in human LNCAP cells assessed as inhibition of DHT-induced proliferation after 48 hrs by MTT assay
Measurement: IC50 = 36840 nM (pChEMBL 4.429999828338623)
Descriptors: MW 306.35, ALogP 3.61, HBA 4, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)c2cc(F)ccc2[nH]c1=O
InChIKey: QDWRLTJMHUDROJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.39, ALogP 2.49, HBA 4, HBD 4, PSA 111.29, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CNc2ccc3ccccc3n2)cc1
InChIKey: BAZVIUQEMTZDNW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](C2CCN(c3cnc(C(N)=O)cn3)CC2)[C@@H](N(C)C)C1
InChIKey: XJCGLQBHOKKSIH-KNQAVFIVSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 440.57, ALogP 2.3, HBA 6, HBD 1, PSA 78.59, QED 0.74
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: AZRHKOKLZALSIL-XIFFEERXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to MCL1 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 727.63, ALogP 7.42, HBA 7, HBD 2, PSA 140.41, QED 0.11
Compound (SMILES): CCNC(=O)c1ccc(-c2cc3nnn(C4CCN(c5ncc(CC)cn5)CC4)c3cn2)cc1C(F)(F)F
InChIKey: QDTXICLQKBKAEG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 524.55, ALogP 4.46, HBA 8, HBD 1, PSA 101.72, QED 0.4
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(Cl)cc2)c1)C(=O)O
InChIKey: LDEQBBIONCPIJZ-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 607.98, ALogP 5.12, HBA 9, HBD 3, PSA 163.84, QED 0.11
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CCCOc2ccccc2)c1
InChIKey: WOWHHQWBSOFGPY-WOJBJXKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 337.46, ALogP 4.57, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc3c(c2)[nH]c2ccccc23)CC1
InChIKey: VCYGJFJKSCACCN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.59, ALogP 5.02, HBA 5, HBD 2, PSA 69.83, QED 0.35
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O
InChIKey: UAXHPUSKEWEOAP-DJKKODMXSA-N
Target: MUS81-ECE2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P0DPD6
Assay: Inhibition of human GST-tagged MUS81-ECE2 expressed in Escherichia coli BL21(DE3)Rosetta2 cells incubated for 15 mins by FRET based assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.32, ALogP 2.43, HBA 6, HBD 5, PSA 122.38, QED 0.22
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc(CC3CCCCC3)on2)COc2ccccc21
InChIKey: DSXDWWSCVQGTED-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)-amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino-[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human RIP1 (1 to 375 residues) expressed in baculovirus infected insect cells measured for 50 mins by fluorescence polarization assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.45, ALogP 2.95, HBA 5, HBD 1, PSA 84.67, QED 0.88
Compound (SMILES): Cc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl
InChIKey: XMSLRELXMCKGCB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 438.86, ALogP 4.74, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C4CCCC4)n2)C3=O)ccc2c1COC2=O
InChIKey: DTRJTUIGSVEZJX-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 506.6, ALogP 2.89, HBA 8, HBD 1, PSA 104.97, QED 0.62
Compound (SMILES): Cc1ccccc1NC(=O)c1c(NC(=O)C(F)(F)Cl)sc2c1CCCCC2
InChIKey: QKPNOIIDISJFRP-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells assessed as reduction of ATP-induced in chloride conductance preincubated for 5 mins followed by ATP addition by short-circuit current assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.89, ALogP 5.35, HBA 3, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: LOKPDNFZCCLACZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.5, ALogP 5.56, HBA 4, HBD 3, PSA 90.39, QED 0.33
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N4CCCC4)c3)c(NC(=O)COCc3ccc(Cl)cc3)cc2NC1=O
InChIKey: QUNKBIZCLBZCIX-RUZDIDTESA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 621.09, ALogP 4.89, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC
InChIKey: NKLNQPKAQOZYMO-AWEZNQCLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.37, ALogP 2.19, HBA 6, HBD 1, PSA 90.93, QED 0.55
Compound (SMILES): Cc1cc(N)ncc1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: NUKVTPRZKNCJIW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 357.42, ALogP 0.5, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): C#Cc1nn([C@@H]2CCCN(C(=O)C=C)C2)c2ncnc(N)c12
InChIKey: XXFDMGXYEIKFNZ-SNVBAGLBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 296.33, ALogP 0.74, HBA 6, HBD 1, PSA 89.93, QED 0.65
Compound (SMILES): NC1CCN(CCCOc2ccc(-c3nc4ccc(OCCCN5CCC(N)C5)cc4o3)cc2)C1
InChIKey: BIAMYZCEEUPXLJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of CL264-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.63, ALogP 3.1, HBA 8, HBD 2, PSA 103.01, QED 0.4
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccc5ccccc5c4)cc3)c12
InChIKey: MJDGTEDIUFSUBR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 393.45, ALogP 5.73, HBA 3, HBD 3, PSA 82.7, QED 0.37
Compound (SMILES): CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: SEJLPXCPMNSRAM-GOSISDBHSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.49, ALogP 2.75, HBA 8, HBD 1, PSA 108.27, QED 0.48
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)nc3ccccc23)c1
InChIKey: GGNCXDZSPQUNOD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780adr cells assessed as reduction in calcein AM levels preincubated for 30 mins followed by calcein AM addition measured immediately at 60 sec time interval for 60 mins by fluorescence assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 328.38, ALogP 4.44, HBA 5, HBD 1, PSA 59.93, QED 0.6
Compound (SMILES): COc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: GPBOEJPEDBJLHE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 279.34, ALogP 3.44, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIKey: LQANMLZZZONKCX-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.41, ALogP 2.71, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): CN(C)C/C=C/C(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: KNRRLYBLHHQBTM-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 516.65, ALogP 5.35, HBA 6, HBD 3, PSA 85.94, QED 0.14