lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OC(=O)N4CCN(C)CC4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: SRPHOEIXOXJNNU-JMMSSZQXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 918.18, ALogP 4.86, HBA 14, HBD 2, PSA 190.91, QED 0.2
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KPNPTRSSAFFCTG-XBCNTNFSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1049.25
Compound (SMILES): CN(C)CCC1CC2OC(Cc3ccccc32)O1
InChIKey: JQQBUOAMFHBJIU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.37, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c(-c3ccc(C)cc3)c3c(nc21)COC3=O
InChIKey: XQIVSOWGERBFQG-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 337.34, ALogP 1.75, HBA 6, HBD 1, PSA 94.05, QED 0.72
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C3(C)CCC(O)(C(C)C)CC3)nc12
InChIKey: MFFBYWZPNDOEPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 447.6, ALogP 4.05, HBA 7, HBD 2, PSA 83.92, QED 0.72
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3cc(F)ccc3F)cc2)sc1S(N)(=O)=O
InChIKey: YNKWCMMFCLRLDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 437.49, ALogP 3.25, HBA 5, HBD 1, PSA 93.36, QED 0.66
Compound (SMILES): O=C(NCCCCc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: QYUDXFBOQGFKEH-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 3.71, HBA 2, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CS(=O)(=O)C1
InChIKey: HUJJAVLFJNZCBV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.42, ALogP 3.23, HBA 5, HBD 1, PSA 96.54, QED 0.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VIJAYCRGMXEAAI-IRLNSCPWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1695.06
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: AMEZIZUFNQNCRU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 456.5, ALogP 2.98, HBA 7, HBD 0, PSA 76.78, QED 0.43
Compound (SMILES): C=C[C@H]1CN(CC(=O)OCC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CVIKTEFBRNUJOZ-VHSSKADRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.39, ALogP 3.11, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): NC(=O)c1cccc(CCN(CCC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: HSCPXDPGPWYINM-NMNPZVDOSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) using nicotinamide/SAM as substrate/co-factor measured for 20 mins by SAHH-coupled fluorescent assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 528.57, ALogP -1.14, HBA 12, HBD 6, PSA 228.96, QED 0.16
Compound (SMILES): COc1ncc(-c2ccc(CNC(=O)c3sc4nnc(C)c(C)c4c3N)cc2)cn1
InChIKey: FKTYYXWRHOBTAY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 420.5, ALogP 3.29, HBA 8, HBD 2, PSA 115.91, QED 0.51
Compound (SMILES): N#Cc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIKey: WIBGRSQIVXULMY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 465.52, ALogP 2.8, HBA 8, HBD 2, PSA 151.96, QED 0.44
Compound (SMILES): COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: YCLIWTLPTXAGPQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C1S8
Assay: Binding affinity to recombinant human N-terminal His6-tagged Wee2 kinase domain (202 to 492 residues) expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 530.46, ALogP 5.19, HBA 8, HBD 1, PSA 82.88, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC1CC2Oc1ncnc(Nc2ccc(S(C)(=O)=O)cc2F)c1[N+](=O)[O-]
InChIKey: KIFDOPUBCYZGCN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 523.54, ALogP 3.45, HBA 10, HBD 1, PSA 153.86, QED 0.44
Compound (SMILES): O=C(c1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(NC3CC3)c2)CC1
InChIKey: ZHKYFABMIZSJPM-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.87, ALogP 3.78, HBA 5, HBD 1, PSA 78.72, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(F)cc2)c(C(F)(F)F)c1
InChIKey: BUNWSWLFFGJTHA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 327.28, ALogP 3.78, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3cnco3)n3cnnc23)cc1
InChIKey: QDJAABSZYGBSLI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.4, ALogP 2.45, HBA 8, HBD 1, PSA 84.38, QED 0.57
Compound (SMILES): CC(C)c1cc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: PCQXLNBWIBQSEG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.43, ALogP 3.18, HBA 8, HBD 2, PSA 107.68, QED 0.54
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(C#N)cc2)n2ncnc2c1
InChIKey: PTTWJWRRPHSFRN-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 277.29, ALogP 2.23, HBA 5, HBD 1, PSA 83.08, QED 0.78
Compound (SMILES): Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)nc1
InChIKey: QITDMZAZRQGDJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 2537 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.21, ALogP 3.13, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(CCC2CC2)C1
InChIKey: DKPPZBXQLWTONY-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP-2 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.5, ALogP 2.33, HBA 6, HBD 2, PSA 100.09, QED 0.54
Compound (SMILES): CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)cc(O)c1O
InChIKey: DPLWUTYEBRKBLI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): Cc1cc(-c2cccs2)nc(S(C)(=O)=O)n1
InChIKey: OKDDBKXLKHCAME-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 254.34, ALogP 1.92, HBA 5, HBD 0, PSA 59.92, QED 0.77
Compound (SMILES): Cn1c2ccc(-c3ccccc3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: VMONUKOAYAMZIR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 522.67, ALogP 6.09, HBA 6, HBD 1, PSA 68.92, QED 0.22
Compound (SMILES): CC[C@@H](Cn1ccc(-c2ccc(F)cn2)n1)N(C)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: VFSSJHGGWPJHRS-SFHVURJKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 433.49, ALogP 3.52, HBA 7, HBD 0, PSA 81.73, QED 0.45
Compound (SMILES): COC(=O)c1cccc2c1C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2
InChIKey: KTHMCXYIAYKMDG-KPKJPENVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 586.99, ALogP 3.58, HBA 9, HBD 2, PSA 156.61, QED 0.24
Compound (SMILES): CCOc1nccc2c1[C@H](c1ccc(C#N)cc1OC)C(C#N)=C(C)N2
InChIKey: ANOXKDNMHLYCBG-GOSISDBHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 346.39, ALogP 3.72, HBA 6, HBD 1, PSA 90.96, QED 0.91
Compound (SMILES): COC1CCN(Cc2ccc(C#Cc3ccc4c(c3)CC[C@@H]4N[C@H](C(=O)NO)[C@@H](C)O)cc2)CC1
InChIKey: LAFKGIXTMXJSOO-VHEIIQRDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.61, ALogP 2.53, HBA 6, HBD 4, PSA 94.06, QED 0.28
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CC(=O)NO)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: NCCBODSVEHDUGR-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.46, ALogP 1.81, HBA 6, HBD 4, PSA 131.33, QED 0.29
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(C(=O)c4cccc(I)c4)CC3)cccc2n1
InChIKey: LWSXLHSNXPRZQS-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Mus musculus
UniProt: Q9DAR7
Assay: Inhibition of DcpS in human SMN2 promoter driven mouse NSC-34 cell lysate assessed as increase in SMN2 expression after 18 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 503.34, ALogP 3.33, HBA 6, HBD 2, PSA 107.36, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1c[nH]c3ccccc13)n2CCN1CCOCC1
InChIKey: OZXSCORMLCXALA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 469.59, ALogP 4.91, HBA 6, HBD 1, PSA 72.11, QED 0.37
Compound (SMILES): CCOc1ccc2c(C(=O)N[C@H](c3ccccc3)C(F)(F)F)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: OLSYLXLXFVIGDV-PGUFJCEWSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 698.75, ALogP 8.8, HBA 5, HBD 1, PSA 57.7, QED 0.18
Compound (SMILES): CCCOc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: CMVDAUCLRSYBDY-UHFFFAOYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 316.35, ALogP 3.41, HBA 5, HBD 3, PSA 86.99, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2cccc(SSc3cccc4ccc(C(=O)NCc5ccccc5)nc34)c2n1
InChIKey: BQWVRXIGIODPRZ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.74, ALogP 7.44, HBA 6, HBD 2, PSA 83.98, QED 0.17
Compound (SMILES): CN1CCN(Cc2ccc3ccc(Cl)c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c3c2)CC1
InChIKey: BNAXHIOTDMDOLF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.01, ALogP 4.3, HBA 5, HBD 1, PSA 57.58, QED 0.43
Compound (SMILES): CC(=O)N1C[C@H](S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)C[C@H]1C(=O)NO
InChIKey: BRQTUHSEKFOXBN-OFNKIYASSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 487.58, ALogP 2.12, HBA 7, HBD 2, PSA 125.9, QED 0.47
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3)nc12
InChIKey: NIIBSIMWHVDFED-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 445.52, ALogP 4.08, HBA 7, HBD 1, PSA 72.92, QED 0.62
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@@H]3NC(C)=O)nc21
InChIKey: LTLUQANKAQUESF-DLBZAZTESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.94, ALogP 4.1, HBA 7, HBD 3, PSA 96.76, QED 0.55
Compound (SMILES): CNCCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1.Cl.Cl
InChIKey: JXEHCYYERMTHAV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441.62, ALogP 4.38, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): CC(=O)O.CC(C)(C)CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ZLBHPXKNBQQBOO-RSAXXLAASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 344.46, ALogP 2.01, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCCCC2)cc1
InChIKey: ITEQUDTWMLZYIE-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.52, ALogP 4.77, HBA 3, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): COCCn1nc(OC)c2c(NS(=O)(=O)c3cccc(Cl)c3Cl)ncnc21
InChIKey: RHGYMHBBOQPTIV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 432.29, ALogP 2.59, HBA 8, HBD 1, PSA 108.23, QED 0.61
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc(C(F)(F)F)c1
InChIKey: SBQNECOKZYOWMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 181.9 nM (pChEMBL 6.739999771118164)
Descriptors: MW 593.61, ALogP 4.74, HBA 9, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(C)(C)O)cn3)cc2cc1Oc1ccc(S(C)(=O)=O)nc1
InChIKey: HSCYTJFBHDPMPT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 10 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 520.61, ALogP 4.34, HBA 7, HBD 2, PSA 125.48, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1ccc(Cl)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: BXSYEELDYWTYEZ-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 893.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1223.85
Compound (SMILES): CC(C)(C)c1ccc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: ZZOSYONRCIQDEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L in human MV4-11 cells assessed as reduction in cell viability after 72 hrs by alamar blue assay
Measurement: IC50 = 13050 nM (pChEMBL 4.880000114440918)
Descriptors: MW 389.49, ALogP 3.94, HBA 8, HBD 0, PSA 73.79, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)c(Cl)n2S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: XOTIGRYKYMYUQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 476.04, ALogP 4.41, HBA 6, HBD 0, PSA 54.78, QED 0.53
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccsc2)cc1Nc1ccc2c(c1)OCc1ccc(C(=O)NCC(O)CO)cc1C2=O
InChIKey: JZBPZFIOWWDJBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 575.62, ALogP 4.4, HBA 8, HBD 5, PSA 136.99, QED 0.21
Compound (SMILES): Cc1cc(CCNCc2ccc3ccc(N)nc3c2)ccc1C#N
InChIKey: OFELXUWNGBXCPK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 316.41, ALogP 3.33, HBA 4, HBD 2, PSA 74.73, QED 0.71
Compound (SMILES): CNC(=O)Nc1cc(OC)cc(N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)n1
InChIKey: UKZJEJFIIFNBII-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.47, ALogP 4.26, HBA 6, HBD 2, PSA 84.31, QED 0.62
Compound (SMILES): O=C(Nc1cccnc1)c1cc(Br)ccc1OCc1ccccc1F
InChIKey: GLAOVKJPRWTUAH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 401.24, ALogP 4.81, HBA 3, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1cc(OC)c(OC)c(Br)c1Br
InChIKey: ZCLLRMAUZWJJOZ-PSASIEDQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 422.11, ALogP 3.97, HBA 4, HBD 0, PSA 44.76, QED 0.65
Compound (SMILES): O=C(NO)c1c[nH]c(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1=O
InChIKey: FNNKXGWDBVPDKY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 396.25, ALogP 2.54, HBA 5, HBD 4, PSA 107.11, QED 0.36
Compound (SMILES): Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(Cc2ccc(C(=O)Nc3nc(CC(=O)O)cs3)o2)c(=O)[nH]c1=S
InChIKey: FJLDYBQZVMOCLR-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 610.72, ALogP 6.16, HBA 8, HBD 3, PSA 130.22, QED 0.18
Compound (SMILES): Clc1ccc2[nH]c(-c3ccc(N4C[C@@H]5C[C@H]4CN5c4ccccc4)nc3)nc2c1
InChIKey: PRYXYUBCCWDGEO-OALUTQOASA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.9, ALogP 4.75, HBA 4, HBD 1, PSA 48.05, QED 0.54
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@@H](C)C3)[nH]c(=O)c2s1
InChIKey: RFLZSIWMZSNMIY-SECBINFHSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 329.43, ALogP 2.52, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): Sc1nnc(-c2ccc(/N=C/c3ccc(Cl)cc3)cc2)n1/N=C/c1ccc(Cl)cc1
InChIKey: XQUWWQDADIPFPE-BKHCZYBLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR pre-incubated 2 mins before dihydrofolic acid substrate addition and measured over 10 mins in presence of NADPH
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 452.37, ALogP 6.17, HBA 6, HBD 1, PSA 55.43, QED 0.29
Compound (SMILES): O=C(c1coc(-c2ccc(O)cc2)n1)n1cccn1
InChIKey: PSRCAQBVQTVWMC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]cAMP as substrate after 30 mins
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 255.23, ALogP 1.93, HBA 6, HBD 1, PSA 81.15, QED 0.76
Compound (SMILES): N/C(COc1ccccc1)=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WPBKMMYHOGCFJW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 606.54, ALogP 5.98, HBA 4, HBD 1, PSA 109.71, QED 0.21
Compound (SMILES): CCOc1cc(/C=C2\Oc3ccc(Br)cc3C2=O)ccc1O
InChIKey: YXPXYQXOOXUZLZ-PXNMLYILSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 28150 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.19, ALogP 4.17, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3cccc(F)c3)C(=O)C12C
InChIKey: PNNILZAOSOEYRV-GZTJUZNOSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 437.42, ALogP 3.82, HBA 7, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H]([C@@H](C)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: PKLAZAVJDANRMD-DFHRPNOPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.6, ALogP 5.19, HBA 5, HBD 0, PSA 68.2, QED 0.29
Compound (SMILES): CC(C)CNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIKey: RRTKOEFGIRYHQD-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 260.34, ALogP 2.42, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): C=CC(=O)NCc1cn(Cc2cccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)c2)nn1
InChIKey: UZCIRQAEKNILDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 540.63, ALogP 5.19, HBA 8, HBD 3, PSA 113.41, QED 0.17
Compound (SMILES): CC1CCN(c2c(S(=O)(=O)c3ccc(Cl)cc3)cnc3ccc(Cl)cc23)CC1
InChIKey: XCNCICLVKMWDKK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]M-MPEP from mGluR5 (unknown origin) measured after 60 mins
Measurement: Ki = 434.7 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.38, ALogP 5.61, HBA 4, HBD 0, PSA 50.27, QED 0.54
Compound (SMILES): COc1cccc2c(-c3ccnc(N)c3)c[nH]c12
InChIKey: DVWQVRBTJYLYMN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 2142 nM (pChEMBL 5.670000076293945)
Descriptors: MW 239.28, ALogP 2.82, HBA 3, HBD 2, PSA 63.93, QED 0.72
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(S(=O)(=O)NC(C)(C)C)cc6)cc5c43)cc21
InChIKey: JXVBUPCEADJXCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 578.69, ALogP 5.36, HBA 6, HBD 1, PSA 101.37, QED 0.22
Compound (SMILES): Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: TTZDHGDYMSKHEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.62, ALogP 3.64, HBA 10, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): COc1nccc(N(Cc2ccc(C#CCN3CCN(C(C)C)CC3)cc2)CC(C)(C)C)n1
InChIKey: RHRLEMPWTIKNII-UHFFFAOYSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 449.64, ALogP 3.92, HBA 6, HBD 0, PSA 44.73, QED 0.6
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccc3ccccc3c2)n[nH]1
InChIKey: IMNCDLXOKIGZHY-OXGONZEZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Competitive inhibition of 6xHis-tagged human liver glycogen phosphorylase-a expressed in Escherichia coli BL21 Gold (DE3) assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.38, ALogP 0.11, HBA 7, HBD 5, PSA 137.51, QED 0.45
Compound (SMILES): Cn1cc(O)c(=O)cc1/C=C/c1ccc(O)cc1
InChIKey: DYARQEIYBFDDHS-GORDUTHDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 243.26, ALogP 1.97, HBA 4, HBD 2, PSA 62.46, QED 0.85
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCC(=O)O)cc2)C1)c1cccc2ccccc12
InChIKey: QXHWNBXXLINEOT-XLIONFOSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 417.51, ALogP 3.58, HBA 4, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): Cc1cc(C)c(O)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: UNBIXMRLHQKSFM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 333.45, ALogP 4.11, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc(O)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)CCl)CC3=CC[C@]12O
InChIKey: UCHSQXQNUUFFLM-CZTKLRHSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 (unknown origin) expressed in human AD293 cells assessed as inhibition of LPS/ATP-stimulated TLR4/NF-kB signaling pathway after 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 577.07, ALogP 3.19, HBA 9, HBD 4, PSA 150.59, QED 0.24
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)c2N1
InChIKey: PEWSNHABWAWIAB-CQSZACIVSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 437.49, ALogP 5.25, HBA 5, HBD 2, PSA 62.19, QED 0.59
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2cc(Cl)ccc2n1-c1cnn(C)c1
InChIKey: BZVKRZMPVDRVKI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 398.88, ALogP 4.57, HBA 6, HBD 1, PSA 72.94, QED 0.54
Compound (SMILES): COc1cc(C#N)ccc1-c1cccc2ncnn12
InChIKey: ZKWFDHAHAZNGPP-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 250.26, ALogP 2.28, HBA 5, HBD 0, PSA 63.21, QED 0.7
Compound (SMILES): CN1CCc2cccc3c4c(cc1c23)C=CC(=O)C4=O
InChIKey: DZZIOGKZAPZOCK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of biotin-labelled P4 peptide binding to MDM2 (25 to 109 residues) (unknown origin) by surface plasmon resonance method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 263.3, ALogP 2.61, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCSCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: ISYILQOWKQBKJP-SXOMAYOGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 464.72, ALogP 4.74, HBA 5, HBD 2, PSA 40.19, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: SCMXHZFEGSVPBJ-IBVVNKDZSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Inhibition of TAMRA-labeled cRaf peptide binding to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1156.3
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(OC)cc2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: TWSNMEUSGKKUHC-IRLDBZIGSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.49, ALogP 2.7, HBA 7, HBD 5, PSA 115.74, QED 0.36
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1Cc1ccc(Cl)cc1
InChIKey: LEJGYDBRAZAJPJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.86, ALogP 2.93, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): Cc1ccc(CN(CC(=O)N2CCC(CN)CC2)c2ccc(C#N)cc2)cc1
InChIKey: IQCUPXHCEKGZJY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.5, ALogP 3.07, HBA 4, HBD 1, PSA 73.36, QED 0.84
Compound (SMILES): Nc1nccn2c1c(-c1ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc1)nc2[C@]12CC[C@](C(=O)O)(CC1)C2
InChIKey: XGDDFUNLVRFGEK-WMPKNSHKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 536.51, ALogP 4.93, HBA 7, HBD 3, PSA 135.5, QED 0.33
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1[nH]c(=O)cc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: IJKKZVFOENDHPB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 525.95, ALogP 5.45, HBA 6, HBD 2, PSA 114.29, QED 0.3
Compound (SMILES): Cc1ccc(-c2cc3c(NC(c4ccccc4)P(=O)(O)O)ncnc3s2)cc1
InChIKey: KOCSFSGRWBPNAY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 411.42, ALogP 4.96, HBA 5, HBD 3, PSA 95.34, QED 0.4
Compound (SMILES): C[C@@H]1CNCCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: UNGATEXXPAEKLB-SNVBAGLBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 286.34, ALogP 0.04, HBA 7, HBD 1, PSA 75.94, QED 0.84
Compound (SMILES): COC(=O)c1c[n+](Cc2ccccc2)ccc1CC1Cc2cc(OC)c(OC)cc2C1=O.[Br-]
InChIKey: AXUDBETUMFCILJ-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 3055 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.5, ALogP 3.42, HBA 5, HBD 0, PSA 65.71, QED 0.42
Compound (SMILES): COc1ccc2nc(C(=O)N3CCN[C@H](C)C3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: MXRZDBGXNVYALN-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki > 4520 nM (pChEMBL 5.34499979019165)
Descriptors: MW 407.48, ALogP 2.42, HBA 7, HBD 3, PSA 108.06, QED 0.6
Compound (SMILES): [O-][S+](Cc1cccs1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: MFDDISDHWURVPW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.44, ALogP 5.06, HBA 2, HBD 0, PSA 23.06, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NC(C)C)ncn2)CC1
InChIKey: HUYFCUYNPXCYQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 531.97, ALogP 6.2, HBA 5, HBD 3, PSA 96.01, QED 0.34
Compound (SMILES): COc1ccc(C2(C)CCCc3nc(SCc4c(F)cc(CCO)cc4F)n(-c4ccc(F)cc4)c32)cc1OC
InChIKey: CVNAAVDSHIHQPB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 568.66, ALogP 6.78, HBA 6, HBD 1, PSA 56.51, QED 0.23
Compound (SMILES): COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCCC1
InChIKey: NZMWZMBJACHTSF-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 22730 nM (pChEMBL 4.639999866485596)
Descriptors: MW 464.54, ALogP 5.61, HBA 6, HBD 1, PSA 72.5, QED 0.34