lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: NYQPBXJWCKKTJV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 4.29, HBA 3, HBD 3, PSA 60.94, QED 0.45
Compound (SMILES): COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChIKey: YSTSHUWHIDBZAK-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.85, ALogP 4.58, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: PDYKBILIDFANAY-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) by Eurofins kinase profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.3, ALogP 4.17, HBA 5, HBD 3, PSA 99.66, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N2
InChIKey: VYUDPEVFKCWPHR-DXVZALGRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to human ACE assessed as binding constant by surface plasmon resonance analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 2144.56
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CC1
InChIKey: USSKXRGFNVFHFF-FNMPFJKNSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.53, ALogP 3.65, HBA 6, HBD 1, PSA 66.82, QED 0.72
Compound (SMILES): CCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: NDTTWNHVVUKYIR-HXUWFJFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP-12 (17 to 470 residues) Val97Leu mutant expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 491.64, ALogP 5.06, HBA 7, HBD 1, PSA 113.6, QED 0.37
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C/CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ACSHUAQTLUTMDJ-BFJBMLSWSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2R (unknown origin) transfected in HEK293 cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 9766 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1150.35
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N4CC5CCC(C4)N5C)ccc23)c(C)c1
InChIKey: APORIYKJQKKECQ-XEVCZEQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP34A (unknown origin) using testosterone as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 446.55, ALogP 4.15, HBA 5, HBD 0, PSA 62.99, QED 0.56
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N(C)C)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: ZOIOIBRNCQVPHU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.63, ALogP 4, HBA 7, HBD 0, PSA 55.01, QED 0.61
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCCF)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: BBPLRBWLQWBZIO-LJQANCHMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP-12 (17 to 470 residues) Val97Leu mutant expressed in NS0 cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 495.6, ALogP 4.62, HBA 7, HBD 1, PSA 113.6, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H]3CCCN(C)C3)nn2C)c(Cl)c1
InChIKey: QLOHOGRMRUDDPM-LBPRGKRZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.86, ALogP 2.57, HBA 5, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)c1
InChIKey: KXUSCHVJJBSONI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 358.45, ALogP 4.06, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): O=C(NCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: SNJMPTCVRXGLLV-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli BL21(DE3) using N-succinyl-Gly-Pro-AMC as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 4.14, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CDHOQEHTFUNKKJ-DKXGLPMMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of sCy5-MT-I from human MC4R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): O=C1NC(NC23CC4CC(CC(O)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DPDVVGCNUWGGRS-XRVIQIRUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human DYRK1B using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.5, ALogP 2.8, HBA 6, HBD 3, PSA 86.61, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: GBHBXUPRNNLGHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin recruitment
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.56, ALogP 3.48, HBA 6, HBD 1, PSA 116.93, QED 0.59
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: NFTDGASFBRRENP-GRSHGNNSSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.56, HBA 4, HBD 2, PSA 58.42, QED 0.79
Compound (SMILES): COc1cccc2cc(CNCCCOc3ccc4ccc(=O)[nH]c4c3)sc12
InChIKey: JKJHTKJCOHWEQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 394.5, ALogP 4.31, HBA 5, HBD 2, PSA 63.35, QED 0.44
Compound (SMILES): O=C1NC(NC2CCCSC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YSODDCRKIDDXKM-MLPAPPSSSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.46, ALogP 2.61, HBA 6, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@H](OC)C3)cnn12
InChIKey: AMMBLQMVCFYBFU-HUUCEWRRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 JH2 Domain Binding Assay: The binding reaction was assembled by combining 16 μl of DNA-tagged kinase extract, 3.8 μl liganded affinity beads, and 0.18 μl test compound (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA)]. Extracts were used directly in binding assays without any enzyme purification steps at a ≥10,000-fold overall stock dilution (final DNA-tagged enzyme concentration <0.1 nM). Extracts were loaded with DNA-tag and diluted into the binding reaction in a two step process. First extracts were diluted 1:100 in 1× binding buffer (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA) containing 10 nM DNA-tag. This dilution was allowed to equilibrate at room temperature for 15 minutes and then subsequently diluted 1:100 in 1× binding buffer. Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)nc1
InChIKey: MAAQNYHAYSKSLH-CYBMUJFWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN)cc4ccccc43)CC2)CC1
InChIKey: URVRUMVGVFUGLH-PUZFROQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C(C)C)CC3)C2)cn(C)c1=O
InChIKey: WSHVXKCBHNIVJO-JOCHJYFZSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 489.66, ALogP 4.07, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CCC#N)n2)sn1
InChIKey: UGPDJSYAEGUOSO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.5, ALogP 2.86, HBA 8, HBD 1, PSA 80.97, QED 0.87
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\CNc3ccc(F)cc32)c1C
InChIKey: JHWZPTAZWZKCEQ-LFIBNONCSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.5, ALogP 3.81, HBA 3, HBD 3, PSA 60.16, QED 0.68
Compound (SMILES): CN1C(=O)[C@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)[C@H]2C[C@H]21
InChIKey: GMAWUPHGBKLOEK-MRUHUIDDSA-N
Target: Polycystin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P98161
Assay: Inhibition of PKD1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 387.4, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: MJXOQKCMOQCDCH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full length human Nurr1 transiently transfected in HEK293T cells co-transfected with pFR-Luc-NurRE incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 284.36, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccc2sc3c([N+](=O)[O-])ccc(NCCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: SDIALEIKIKXUSO-DYESRHJHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 481.62, ALogP 5.79, HBA 7, HBD 1, PSA 84.71, QED 0.2
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: MJXIIYIGVBRQNO-SDQBBNPISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.4, ALogP 0.94, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VZIYPNWVVYEAOU-QRFRQXIXSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human Cathepsin G
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.07, ALogP 3.56, HBA 6, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-DZGCQCFKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: YJKPCYDSZXIODK-WSVATBPTSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: JBTZGNCQFCDGNF-BJLQDIEVSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human Cathepsin G
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.63, ALogP 3.23, HBA 6, HBD 3, PSA 120.32, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C(N=[N+]=[N-])c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: HSKXNGUSVVXTPI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4T in human liver microsomes using testosterone as substrate measured after 10 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.46, ALogP 4.6, HBA 4, HBD 1, PSA 94.51, QED 0.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O
InChIKey: KUHFSOMJOLGPCY-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: OEVQTWCGWDOIFZ-SVSAJMPUSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 372.45, ALogP 2.3, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): COc1ccc2[nH]nc(CCN(C)C)c2c1
InChIKey: CPSSYKFYAHONTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 219.29, ALogP 1.68, HBA 3, HBD 1, PSA 41.15, QED 0.85
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(NCCCCCCC(=O)NO)c12
InChIKey: OABQDWQBXSGEDG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged full-length recombinant human HDAC8 expressed in baculovirus infected Sf9 insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 452.52, ALogP 4.26, HBA 8, HBD 4, PSA 138.19, QED 0.16
Compound (SMILES): Cc1ncc(C(=O)N[C@H](C(=O)Nc2nccs2)C(C)C)s1
InChIKey: IPENTVHFINUVIU-JTQLQIEISA-N
Target: Stress-70 protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P38646
Assay: Inhibition of HspA9 (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.43, ALogP 2.3, HBA 6, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COc1cc(C(=O)NO)ccc1Cn1ccc2cc(C(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: WYYYPNVABFUNGR-VIBOSYLXSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using FAM-RHKK(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 487.6, ALogP 4.76, HBA 5, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): CN1CC(Oc2cnc(C#N)cc2-c2ccn3nc(NC(=O)C4CC4)cc3c2)C1
InChIKey: OYDTWNVVTPPDDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated for 60 mins followed by addition of ADP-Glo reagent further incubated for 60 mins in presence of 1 mM ATP
Measurement: IC50 = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 388.43, ALogP 2.31, HBA 7, HBD 1, PSA 95.55, QED 0.72
Compound (SMILES): O=C1NC(NCc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQCIEIGKPXQRLM-NVNXTCNLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.4, ALogP 2.91, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: ZFWXDDRJCAXAKK-UTWNGQRISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli BL21(DE3) using N-succinyl-Gly-Pro-AMC as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.61, ALogP 3.24, HBA 5, HBD 3, PSA 90.9, QED 0.62
Compound (SMILES): Cl.Cl.NC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-ZKIUCNHRSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): C1=C(c2n[nH]c3ccccc23)CNCC1
InChIKey: UQGCMOHWSAZKFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 199.26, ALogP 1.94, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3cnn(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)c3)c(Cc3ccccc3)c1COC2
InChIKey: OJCRNHCUTYXXFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant BRD4 BD2 (unknown origin) assessed as dissociation constant measured for 1200 sec by bio-layer interferometry streptavidin sensor based assay
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 698.76, ALogP 3.32, HBA 12, HBD 1, PSA 144.55, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)sc1nncn12
InChIKey: IWIXTZQBCXYDRG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP11 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): COc1cccc2nc(CCCN3CCC(c4ccccn4)CC3)sc12
InChIKey: QSXPHCNTIXEPIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin stimulated cAMP production incubated for 30 mins by Lance ultra cAMP assay
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-ICUGJSFKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 524.41
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: AFMDWCUFHCSFCR-NSHDSACASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin) by cellular reporter assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1(N2CCCC2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ACMXMPXDVGKDBB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.09, ALogP 5.79, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: DNQFYDFLXGMRRF-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of human recombinant PREP expressed in Escherichia coli BL21(DE3) using N-succinyl-Gly-Pro-AMC as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.69, ALogP 5.73, HBA 4, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): CCOc1cccc2cc(CNCCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: FPJWEGAZJREYOD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at Dopamine D2 receptor (unknown origin) expressed in HEK293T coexpressing beta-arrestin-2 assessed as increase in cAMP accumulation incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 422.53, ALogP 5.06, HBA 5, HBD 2, PSA 72.73, QED 0.42
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-ATIZSFMBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccco1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: ULXFTGAEHNOYMW-KOJZRSEWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed as blockade of compound induced IP-1 accumulation by measuring Bantag-1 pIC50 in presence of Bantag-1 incubated for 60 mins by HTRF assay
Measurement: IC50 = 33.34 nM (pChEMBL 7.480000019073486)
Descriptors: MW 440.45, ALogP 4.33, HBA 9, HBD 2, PSA 123.08, QED 0.28
Compound (SMILES): COCC(Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: IDOKKOQIQLHASZ-ZDLGFXPLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Sc2ccc(C#N)cc21
InChIKey: GHDYRHSJOHGBSB-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.4, ALogP 3.9, HBA 5, HBD 0, PSA 67.89, QED 0.78
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BFZIDBAEKWSVSX-CMRDJVCKSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 382.53, ALogP 4.17, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): O=C1NC(NCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PAEKWZJLZMSTLB-AUWJEWJLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using MBP and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: NYQPBXJWCKKTJV-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR binding assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 357.46, ALogP 4.29, HBA 3, HBD 3, PSA 60.94, QED 0.45
Compound (SMILES): COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChIKey: YSTSHUWHIDBZAK-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Binding affinity to ATP citrate lyase (unknown origin) assessed as dissociation constant
Measurement: Kd = 128.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 453.85, ALogP 4.58, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: PDYKBILIDFANAY-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) by Eurofins kinase profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.3, ALogP 4.17, HBA 5, HBD 3, PSA 99.66, QED 0.6
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CC1
InChIKey: USSKXRGFNVFHFF-FNMPFJKNSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 643.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.53, ALogP 3.65, HBA 6, HBD 1, PSA 66.82, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N4CC5CCC(C4)N5C)ccc23)c(C)c1
InChIKey: APORIYKJQKKECQ-XEVCZEQESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using bufuralol as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 446.55, ALogP 4.15, HBA 5, HBD 0, PSA 62.99, QED 0.56
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)c1
InChIKey: KXUSCHVJJBSONI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 uM of ATP by LANCE Ultra TR-FRET assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 358.45, ALogP 4.06, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CDHOQEHTFUNKKJ-DKXGLPMMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of sCy5-MT-I from human MC5R stably expressed in human HEK293 cells incubated for 2 hrs by Cheng-Prusoff equation based FACS analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): O=C1NC(NC23CC4CC(CC(O)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DPDVVGCNUWGGRS-XRVIQIRUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of human DYRK2 using RBERIRStide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.5, ALogP 2.8, HBA 6, HBD 3, PSA 86.61, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: GBHBXUPRNNLGHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at S1P4 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin recruitment
Measurement: EC50 = 17670 nM (pChEMBL 4.75)
Descriptors: MW 472.56, ALogP 3.48, HBA 6, HBD 1, PSA 116.93, QED 0.59
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: NFTDGASFBRRENP-GRSHGNNSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.56, HBA 4, HBD 2, PSA 58.42, QED 0.79
Compound (SMILES): O=C1NC(NC2CCCSC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: YSODDCRKIDDXKM-MLPAPPSSSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 344.46, ALogP 2.61, HBA 6, HBD 2, PSA 66.38, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(F)cc3)C2)nc1
InChIKey: MAAQNYHAYSKSLH-CYBMUJFWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in SH-SY5Y cells measured for 25 mins in presence of capsaicin by fluorescence based microplate reader analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 1.27, HBA 5, HBD 3, PSA 117.42, QED 0.74
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3c(CN)cc4ccccc43)CC2)CC1
InChIKey: URVRUMVGVFUGLH-PUZFROQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP expressed in CHO cells membrane assessed as increase in [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.55, ALogP 4.95, HBA 3, HBD 1, PSA 34.19, QED 0.84
Compound (SMILES): Cc1cc(-c2nc3ccccc3n2C[C@@H]2CCCN(C(=O)C3CCN(C(C)C)CC3)C2)cn(C)c1=O
InChIKey: WSHVXKCBHNIVJO-JOCHJYFZSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.66, ALogP 4.07, HBA 6, HBD 0, PSA 63.37, QED 0.54
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\CNc3ccc(F)cc32)c1C
InChIKey: JHWZPTAZWZKCEQ-LFIBNONCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 384.5, ALogP 3.81, HBA 3, HBD 3, PSA 60.16, QED 0.68
Compound (SMILES): CN1C(=O)[C@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)[C@H]2C[C@H]21
InChIKey: GMAWUPHGBKLOEK-MRUHUIDDSA-N
Target: Polycystin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P98161
Assay: Inhibition of PKD1 (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.4, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(COc2cccc(C(=O)O)c2)cc1
InChIKey: MJXOQKCMOQCDCH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full length human Nurr1 transiently transfected in HEK293T cells co-transfected with pFR-Luc-DR5 incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 284.36, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: MJXIIYIGVBRQNO-SDQBBNPISA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 341.4, ALogP 0.94, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VZIYPNWVVYEAOU-QRFRQXIXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 512.07, ALogP 3.56, HBA 6, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-DZGCQCFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: YJKPCYDSZXIODK-WSVATBPTSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: JBTZGNCQFCDGNF-BJLQDIEVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.63, ALogP 3.23, HBA 6, HBD 3, PSA 120.32, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C(N=[N+]=[N-])c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: HSKXNGUSVVXTPI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4M in human liver microsomes using midazolam as substrate measured after 10 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.46, ALogP 4.6, HBA 4, HBD 1, PSA 94.51, QED 0.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O
InChIKey: KUHFSOMJOLGPCY-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Binding affinity to mouse MC3R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: OEVQTWCGWDOIFZ-SVSAJMPUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 372.45, ALogP 2.3, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): COc1ccc2[nH]nc(CCN(C)C)c2c1
InChIKey: CPSSYKFYAHONTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin)
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 219.29, ALogP 1.68, HBA 3, HBD 1, PSA 41.15, QED 0.85
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(NCCCCCCC(=O)NO)c12
InChIKey: OABQDWQBXSGEDG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant BRD2 BD1 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 452.52, ALogP 4.26, HBA 8, HBD 4, PSA 138.19, QED 0.16
Compound (SMILES): COc1cc(C(=O)NO)ccc1Cn1ccc2cc(C(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: WYYYPNVABFUNGR-VIBOSYLXSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant full-length human HDAC7 using FAM-RHKK (trifluor-Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.6, ALogP 4.76, HBA 5, HBD 3, PSA 92.59, QED 0.33
Compound (SMILES): CN1CC(Oc2cnc(C#N)cc2-c2ccn3nc(NC(=O)C4CC4)cc3c2)C1
InChIKey: OYDTWNVVTPPDDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of SIK1 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 388.43, ALogP 2.31, HBA 7, HBD 1, PSA 95.55, QED 0.72
Compound (SMILES): O=C1NC(NCc2ccccc2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KQCIEIGKPXQRLM-NVNXTCNLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 334.4, ALogP 2.91, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): Cl.Cl.NC[C@H](NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1)c1ccccc1
InChIKey: KQTVDEOSKNCLFA-ZKIUCNHRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.45, ALogP 2.41, HBA 6, HBD 3, PSA 92.4, QED 0.62
Compound (SMILES): C1=C(c2n[nH]c3ccccc23)CNCC1
InChIKey: UQGCMOHWSAZKFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin)
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 199.26, ALogP 1.94, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Oc1ccc2c(c1)sc1nncn12
InChIKey: IWIXTZQBCXYDRG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP12 (unknown origin) expressed in Escherichia coli in presence of NAD+ by proximity enhanced assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.22, ALogP 1.65, HBA 5, HBD 1, PSA 50.42, QED 0.59
Compound (SMILES): COc1cccc2nc(CCCN3CCC(c4ccccn4)CC3)sc12
InChIKey: QSXPHCNTIXEPIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assessed as beta arrestin recruitment preincubated for 90 mins by tropix-gal screen substrate based luminescence analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 367.52, ALogP 4.51, HBA 5, HBD 0, PSA 38.25, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO)O[C@@H]([Se]c2ccc(S(N)(=O)=O)cc2)[C@@H]1OC(C)=O
InChIKey: CODOYFSQOXGEKI-ICUGJSFKSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 524.41
Compound (SMILES): CC[C@H]1CCCN1c1cc(-c2ccccc2O)nnc1N
InChIKey: AFMDWCUFHCSFCR-NSHDSACASA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXR alpha (unknown origin) by Lanthascreen TR-FRET assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 284.36, ALogP 2.81, HBA 5, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(CC(=O)O)cc1OCCC1(N2CCCC2)CCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: ACMXMPXDVGKDBB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 514.09, ALogP 5.79, HBA 6, HBD 1, PSA 65.9, QED 0.41
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-ATIZSFMBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccco1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: ULXFTGAEHNOYMW-KOJZRSEWSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed as increase in intracellular calcium response and measured for 3 mins by FLIPR calcium 6 assay
Measurement: EC50 = 66.99 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.45, ALogP 4.33, HBA 9, HBD 2, PSA 123.08, QED 0.28
Compound (SMILES): COCC(Cc1ccccc1)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: IDOKKOQIQLHASZ-ZDLGFXPLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 392.48, ALogP 2.97, HBA 6, HBD 2, PSA 75.61, QED 0.63
Compound (SMILES): N#CSCC(=O)N1c2ccccc2Sc2ccc(C#N)cc21
InChIKey: GHDYRHSJOHGBSB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli BL21(DE3) assessed as inhibition constant using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate incubated for 3 hrs by FRET assay
Measurement: Ki = 18070 nM (pChEMBL 4.739999771118164)
Descriptors: MW 323.4, ALogP 3.9, HBA 5, HBD 0, PSA 67.89, QED 0.78
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BFZIDBAEKWSVSX-CMRDJVCKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 382.53, ALogP 4.17, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): O=C1NC(NCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PAEKWZJLZMSTLB-AUWJEWJLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: PDYKBILIDFANAY-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha (unknown origin) by Eurofins kinase profiling assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.3, ALogP 4.17, HBA 5, HBD 3, PSA 99.66, QED 0.6