lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)cc1C1CC1CNC1(c2ccccc2OC)CC1.Cl
InChIKey: CLEHPHXIWRHWIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 341.43, ALogP 4.23, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): Cc1cccc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)c4ccccc34)cc2)c1
InChIKey: LPEQHZBXIAGPCV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from recombinant human delta-opioid receptor expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.56, ALogP 6.38, HBA 3, HBD 1, PSA 55.56, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NMQRSXOZWSCBAZ-YTAGXALCSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1154.34
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1
InChIKey: HWBRIQBWLONMBS-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK3
Assay: Binding affinity to PARP4 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.39, ALogP 1.89, HBA 8, HBD 1, PSA 97.54, QED 0.58
Compound (SMILES): Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: ANRCMBILHMBKPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 193.16, ALogP -0.49, HBA 5, HBD 3, PSA 101.11, QED 0.39
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc(Br)cc1
InChIKey: ISEKVICNAMMSCZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human HL60 cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 314.2, ALogP 2.29, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3ccoc3)c(C(=O)NCc3ccc(C(=O)NO)cc3)[nH]2)cc1
InChIKey: VWPYPJQYNJIVCP-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 431.45, ALogP 4, HBA 5, HBD 4, PSA 116.59, QED 0.26
Compound (SMILES): C[C@]1(CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CC[C@H](N)CC1
InChIKey: FKGBDYKCOHLSSI-QQVUYCAZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as inhibition of dealkylation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.52, ALogP 3.29, HBA 7, HBD 2, PSA 107.2, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCc4ccccc4C3)cc2N1
InChIKey: VUVLHXICIKCCTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of 5% rat cortex homogenate AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 336.44, ALogP 3.4, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cccnc2)nn1
InChIKey: LJDCIVDNJQNMRY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Inhibition of partial length human MEK5 expressed in mammalian expression system by KINOMEscan assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.43, ALogP 1.36, HBA 7, HBD 1, PSA 108.39, QED 0.75
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XSSNNXKGQZMSRF-KSUJVURRSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 784.92, ALogP 0.71, HBA 9, HBD 10, PSA 279.89, QED 0.05
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C(CC(C)C)c2c(O)cc(O)c(C(C)=O)c2O)c1O
InChIKey: HZMXQOXHONSCSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli MV1190 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.42, ALogP 3.5, HBA 8, HBD 6, PSA 155.52, QED 0.4
Compound (SMILES): c1ccc(OCc2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: GLNRSAJLZFLIFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 46344.69 nM (pChEMBL 4.329999923706055)
Descriptors: MW 306.33, ALogP 3.12, HBA 5, HBD 1, PSA 76.83, QED 0.61
Compound (SMILES): Nc1n[nH]c(N2CCC(NC(=O)Cc3ccc(Br)cc3)CC2)n1
InChIKey: GWBOVTYLFIDZOC-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.48, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2C)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)n1
InChIKey: MXZIRVTVYJQODC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by ELISA
Measurement: EC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 450.58, ALogP 4.67, HBA 5, HBD 1, PSA 71.89, QED 0.6
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)n(C)c1C(=O)N1CCC(CO)CC1
InChIKey: ZVIZICSITCMPPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 3.39, HBA 4, HBD 1, PSA 58.36, QED 0.78
Compound (SMILES): CCCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: LSYQXMJJKPAMCG-TXEJJXNPSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 337.45, ALogP 1.64, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): Nc1ccc(F)cc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: WXHHICFWKXDFOW-BJMVGYQFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using FLUOR-DE-LYS-Green as substrate incubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cccnc1
InChIKey: PINRHPDVUJVFDC-CMDGGOBGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human liver CYP1A2 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using CEC as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 209.25, ALogP 2.98, HBA 2, HBD 0, PSA 29.96, QED 0.57
Compound (SMILES): Cl.Oc1ccc2cc3nc4ccccc4c(-c4ccccc4)c3cc2c1
InChIKey: HBBFTXPJHGZCRQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full length ERalpha (unknown origin) expressed in human HeLa cells incubated for 24 hrs by ERE-driven luciferase reporter gene assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 321.38, ALogP 5.91, HBA 2, HBD 1, PSA 33.12, QED 0.39
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccncc3)CC2)nc2ccsc12
InChIKey: ADBIVMJNXBQNLR-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 496.64, ALogP 6.11, HBA 8, HBD 1, PSA 86.96, QED 0.31
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WSLSICGDZUFJKP-HSALFYBXSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of IRAP (unknown origin) expressed in HEK 293S GnTI(-) cells by in vitro fluorimetric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 454.55, ALogP 1.94, HBA 5, HBD 5, PSA 161.53, QED 0.2
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: IHEBYSXJXPXZKN-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assessed as enhancement of SN-38-induced cytotoxicity incubated for 72 hrs by MTT assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 322.37, ALogP 4.91, HBA 4, HBD 1, PSA 61.6, QED 0.58
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccnc(NCCCc2ccccc2)c1
InChIKey: KPJKVSARPJXDCO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 567.64, ALogP 5.74, HBA 7, HBD 3, PSA 96.76, QED 0.17
Compound (SMILES): CN(C)/C=C(/C#N)C(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: UIGGPBHQMVQESQ-SQFISAMPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma32P]ATP by top-count liquid scintillation counting method
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.45, ALogP 1.95, HBA 7, HBD 3, PSA 128.55, QED 0.41
Compound (SMILES): CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: ZNVJJQWPIRYVED-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.65, ALogP 4.14, HBA 5, HBD 1, PSA 71.53, QED 0.5
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: NXEBMBSTWSVJSG-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 556.57, ALogP 0.42, HBA 8, HBD 2, PSA 139.8, QED 0.4
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(N5CC[C@H](N(C)C)C5)cc4)nc3N)c2cc1OC
InChIKey: YMOSIZRPYKECAB-KRWDZBQOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF stimulated VEGFR2 phosphorylation at Y165 residues in HUVEC preincubated for 1 hr followed by VEGF addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.56, ALogP 2.69, HBA 11, HBD 2, PSA 119.48, QED 0.41
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NLXIJZHFEOSWPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 547.99, ALogP 5.28, HBA 3, HBD 1, PSA 100.48, QED 0.35
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MBAGZFOXOWYGBM-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 573.25
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=S)Nc4cc(OC(F)(F)F)ccc4Br)cc3)cc2n1
InChIKey: NWUMNBBQSAYYPI-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 534.36, ALogP 6.35, HBA 5, HBD 3, PSA 85.09, QED 0.26
Compound (SMILES): Nc1nc(-c2ccc(OCC3CCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: CLOFKOKZAFUMGN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.44, ALogP 3.31, HBA 7, HBD 1, PSA 87.44, QED 0.57
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-HOTGVXAUSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1Cl
InChIKey: LJRNKEKZXCFNMG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 1556 nM (pChEMBL 5.809999942779541)
Descriptors: MW 232.67, ALogP 2.92, HBA 3, HBD 1, PSA 48.95, QED 0.82
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: USXJKWQIDCWKGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 3815 nM (pChEMBL 5.420000076293945)
Descriptors: MW 424.58, ALogP 3.62, HBA 9, HBD 2, PSA 82.1, QED 0.62
Compound (SMILES): O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2nsnc2c1
InChIKey: GZYCZPILQMFQLH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human GAL4-fused PPARgamma LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.91, ALogP 3.94, HBA 7, HBD 1, PSA 102.15, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1
InChIKey: YBOSMXKKLRKHMB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pretreated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.35, ALogP 3.62, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): O=C(O)CC1CCCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: WHKWBAZUOHKJMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 394.3, ALogP 5.41, HBA 3, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(\N=C(/C)N)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: USZJQXRJRFDUQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2R expressed in CHOK1 cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 510.02, ALogP 4.27, HBA 4, HBD 1, PSA 109.71, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: QJDRBHVMOOPIGE-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 381.47, ALogP 3.87, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): O=C(Nc1ccc2nccc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIKey: VTHMIYYUFBULTE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.09, ALogP 7.59, HBA 6, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]C[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)C(C)C)cc1
InChIKey: NJTRGQHOMMWIHW-DNQXCXABSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 7 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 559.66
Compound (SMILES): CN1C(=O)[C@@H](N2CCc3cn(Cc4ccccc4)nc3C2=O)COc2ccccc21
InChIKey: MAHFVAHPQSLLJF-IBGZPJMESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: TR-FRET (mouse RIPK1)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.45, ALogP 2.35, HBA 5, HBD 0, PSA 67.67, QED 0.67
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(C4CC4)nc(C)n3)CC2)c2cc[nH]c2c1=O
InChIKey: FNEXMGQSERPIOV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 1 expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.56, ALogP 3.23, HBA 6, HBD 1, PSA 87.12, QED 0.59
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(F)cc4)c3c(=O)n12
InChIKey: CRVMZHXYLKYHEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human membrane-associated carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 619.03, ALogP 4.38, HBA 10, HBD 1, PSA 151.54, QED 0.27
Compound (SMILES): Cc1cc(N(Cc2ccc(/C=C/CN3CCN(C(C)C)CC3)cc2)CC(C)(C)C)nc(C)n1
InChIKey: ADLVHQUDPROVIJ-CMDGGOBGSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 449.69, ALogP 5.19, HBA 5, HBD 0, PSA 35.5, QED 0.55
Compound (SMILES): C[C@@H]1C[C@@](C)(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)N=C(N)S1
InChIKey: ZQULGQNNJUBPOZ-PSLIRLAXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.43, ALogP 4.2, HBA 4, HBD 2, PSA 50.41, QED 0.75
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: ZMXUTGGKOIFFBD-NVQRDWNXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity in presence of [alpha-31P]ATP
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.93, ALogP 1.97, HBA 10, HBD 3, PSA 123.14, QED 0.51
Compound (SMILES): CC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1F
InChIKey: CPXOWRQRNQUDQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.4, ALogP 5.33, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: KZEYXTUKYCDDAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 433.94, ALogP 4.03, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): COc1ccnc2c(F)cc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc12
InChIKey: VJDLSQUZAIIZIO-BZNIZROVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 > 1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 410.41, ALogP 2.52, HBA 8, HBD 2, PSA 128.08, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: KPEHYURTZOSDAG-FKRLEHQTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1166.4
Compound (SMILES): CCCN1CCC=C(c2cc(-c3ccc(C)cc3)no2)C1
InChIKey: FOQRKFCLRMMKAT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocin from the Sigma1 receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 282.39, ALogP 4.15, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): COc1cc(NC(=O)NOCCCCCC(=O)NO)c2nccc(C)c2c1
InChIKey: PXUBYCVDCQSMFL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using Z-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 376.41, ALogP 2.67, HBA 6, HBD 4, PSA 121.81, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cncc5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: ZRWOOYPSMKDYEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 535.65, ALogP 5.65, HBA 7, HBD 3, PSA 98.41, QED 0.2
Compound (SMILES): COCCN1C(=O)c2cc(-c3ccnc(Nc4ccnn4C)n3)[nH]c2C[C@H]1C
InChIKey: QLNRHZIAMVVOMQ-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.44, ALogP 1.98, HBA 7, HBD 2, PSA 100.96, QED 0.68
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: UOFOFJVZCAFBTI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 Y181I mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 511.99, ALogP 3.11, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(NC4CCCCC4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: AOYJOQPVLIISJS-DHZHZOJOSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 646.62, ALogP 5.6, HBA 8, HBD 1, PSA 103.37, QED 0.35
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2c(F)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: VLHZKFAKZCIKCG-LURJTMIESA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full length PI3K p110delta/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.81, ALogP 2.17, HBA 9, HBD 4, PSA 153.42, QED 0.38
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@H](N)C5)n4)nn(C)c3cn2)cn1
InChIKey: CSNKQXLBFBGYCU-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 388.48, ALogP 2.36, HBA 8, HBD 1, PSA 90.68, QED 0.58
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCCCC1
InChIKey: VAUVOKSOLZDEJH-DEOSSOPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 538.65, ALogP 4.37, HBA 6, HBD 3, PSA 117.09, QED 0.29
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: FXWGWJNBGHQODS-IBGZPJMESA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
InChIKey: GKOGIEQVZKHPPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 408.28, ALogP 2.08, HBA 4, HBD 2, PSA 101.62, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)OC(CO)=C2
InChIKey: VQPQSRJQUBNLTG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from D2L receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 2.6, HBA 5, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): CN1CCC(N(C)C(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: WSBRDLIMEGQZPA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged TAF1 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.38, ALogP 1.03, HBA 4, HBD 1, PSA 61.34, QED 0.9
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]2(F)Cl)c(=O)[nH]1
InChIKey: RHZJHRBEIVLNRD-FJGDRVTGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.58, ALogP -0.96, HBA 11, HBD 6, PSA 244.14, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2cccc(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: WZPNWWGXMWWOPK-XUIWWLCJSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3198 nM (pChEMBL 5.5)
Descriptors: MW 498.63, ALogP 2.3, HBA 6, HBD 2, PSA 145.04, QED 0.41
Compound (SMILES): CSc1nc(N2CCCC2)c2ccn(Cc3ccc(F)cc3)c2n1
InChIKey: BBTSLIHTQGHZBD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 (unknown origin) using KVEKIGEGTYGVVYK as substrate after 10 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 342.44, ALogP 3.94, HBA 5, HBD 0, PSA 33.95, QED 0.53
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccccc3)c2)c1
InChIKey: XRJBHVFXDQUQJP-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 319.36, ALogP 3.58, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
InChIKey: JGGBFOUTSJEGRT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Inhibition of human BRD7 (L125 to R254 residues) expressed in mammalian expression system by BROMOscan assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.43, ALogP 4.01, HBA 5, HBD 1, PSA 81.16, QED 0.53
Compound (SMILES): O=C(C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: UZLCOIWSISJOCX-YTTGMZPUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 535.65, ALogP 6.34, HBA 3, HBD 2, PSA 70.56, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc(F)c(F)cc2F)cc1
InChIKey: IGDMIBIYJZGEPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 345.3, ALogP 2.4, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): Cc1cc(-c2cc(C(=O)N[C@H]3CC[C@@H](C)CC3)c(=O)n(Cc3ccc(F)cc3)n2)ccc1Cl
InChIKey: QWXIOMLHSNPVCF-NBEIKUQISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 467.97, ALogP 5.37, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: CVFGCUVAZVPTRO-SQHIJRFYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1469.71
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2cccnc2-c2ccccc2)C1
InChIKey: IFTYBIGPHOJMPL-DYESRHJHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.49, ALogP 4.4, HBA 5, HBD 0, PSA 79.11, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)cc1
InChIKey: DODKSSCBRFFWJZ-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): C/C=C/C1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
InChIKey: HCOGFOCMFHOUHT-DAZCNLPFSA-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 460.69, ALogP 4.86, HBA 3, HBD 1, PSA 30.87, QED 0.38
Compound (SMILES): O=C(NCc1ccc(N2CCCCC2)cc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5ccc(N6CCOCC6)cc5)cnc34)cccc2c1
InChIKey: LVFIFRMFZBIODZ-UHFFFAOYSA-N
Target: STAM-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: O95630
Assay: Inhibition of AMSH (unknown origin) using DiUbK63TAMRA as substrate by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 754.98, ALogP 8.27, HBA 9, HBD 2, PSA 99.69, QED 0.13
Compound (SMILES): O=C(O)CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIKey: NRIAVYKGEFLETQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.39, ALogP 3.13, HBA 3, HBD 1, PSA 69.97, QED 0.82
Compound (SMILES): Cn1c(-c2ccc(O)cc2)cc(C(F)(F)F)c1C#N
InChIKey: MROPUGPMSAGOFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.22, ALogP 3.29, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): O=C(COc1cccc2ccccc12)Nc1cccc(C(=O)O)c1
InChIKey: VXBUKKVXBVIXMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human PIM3 using RSRHSSYPAGT as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 4078 nM (pChEMBL 5.389999866485596)
Descriptors: MW 321.33, ALogP 3.56, HBA 3, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](CCC(=O)O)N=C(c2ccccc2)c2ccccc21
InChIKey: BJSXGRQZLIVLAA-SFHVURJKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.45, ALogP 3.36, HBA 4, HBD 2, PSA 107.27, QED 0.62
Compound (SMILES): FC1(F)CCC(NCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)CC1
InChIKey: VXFZOKLPMVMVEZ-JSOSNVBQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.71, ALogP 6.34, HBA 4, HBD 2, PSA 40.19, QED 0.36
Compound (SMILES): CO[C@@]12CCC[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IWNLIUUGJPKDCB-GRGSLBFTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-HS665 from recombinant human KOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting
Measurement: Ki = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 315.41, ALogP 2.61, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: HXSLFSSMZJUPFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 336.33, ALogP 1.89, HBA 5, HBD 3, PSA 144.43, QED 0.58
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2n1C[C@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-XZOQPEGZSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2
InChIKey: LUWXMSPBOPXLBZ-WOJBJXKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.51, ALogP 4.18, HBA 4, HBD 1, PSA 60.85, QED 0.58
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(CO)cc3)c12
InChIKey: BJQSJIPGTMBHKF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha in human U2OS cells assessed as decrease in FCS induced p100 phosphorylation at ser866/870 residues preincubated for 1 hr followed by FCS stimulation for 4 hrs by Western blot analysis
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 265.28, ALogP 1.57, HBA 5, HBD 3, PSA 111.61, QED 0.65
Compound (SMILES): Nc1nc(N)c2c(n1)[nH]c1cccc(Sc3cccc4ccccc34)c12
InChIKey: IUCBNZCMMDEDRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate by spectrophotometric method
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 357.44, ALogP 4.58, HBA 5, HBD 3, PSA 93.61, QED 0.43
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIKey: SACVQCSUJZLDFZ-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66 Y181I mutant associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 484.98, ALogP 5.9, HBA 3, HBD 2, PSA 79.03, QED 0.37
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)s2)COc2ccccc21
InChIKey: ULDZVSQOTVSBOS-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Fluorescent Polarization Binding (FP Binding) assay: Assay was performed in polystyrene low volume 384-well black plate, at Room Temperature (RT) in a final volume of 10.1 μl/well using 10 nM of GST-hRIPK1 (8-327) enzyme and 5 nM of fluorescent labeled ligand (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.Test Compounds were serially diluted in DMSO at 100 fold final concentrations in the assay (1% DMSO final). In each well of a 384-well Plate were dispensed 0.1 μL of compound solution (or DMSO for controls) followed by 5 μL of GST-hRIPK1 (8-327) at twice the final concentrations in assay buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 50 mM MgCl2, 0.02% CHAPS, 0.5 mM DTT and 0.01% Pluronic F127). For negative control the enzyme addition was replaced by assay buffer only.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.47, ALogP 2.89, HBA 5, HBD 1, PSA 71.53, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCSC(C)(C)C2C(=O)NO)cc1
InChIKey: ULILDPSFFUSXJH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Escherichia coli BL21(DE3) after 3 hrs in presence of [H]-transferrin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 360.46, ALogP 1.09, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: ZXCPLQCOXKBYHJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 494.59, ALogP 8.09, HBA 3, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCOc3ccc4oc(=O)ccc4c3)ccc2c1
InChIKey: LDQIHKKKXURECO-INIZCTEOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 1, PSA 77.77, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccn3ncc(C=O)c3c2)CC1
InChIKey: NHDFEXRNVMOWCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 421.5, ALogP 2.7, HBA 7, HBD 1, PSA 79.18, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: CCVGDUIJLMLCHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 4869 nM (pChEMBL 5.309999942779541)
Descriptors: MW 486.46
Compound (SMILES): CN1c2ccccc2C(n2nnc3ccccc32)c2ccccc21
InChIKey: FMPYUZLCKYTCDZ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase using 4-nitrophenol acetate as substrate by spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 312.38, ALogP 4.15, HBA 4, HBD 0, PSA 33.95, QED 0.53