lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Cc1nnc[nH]1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: PJPBLMWGXFXXMX-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.38, ALogP 4.33, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc(OC[C@@](C)(N)CC(C)C)c(C)n2)ccn1
InChIKey: RBECKKYUEBWTKW-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinase Assay: The assays were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2 and ATP) and test compounds in assay buffer (10 mM Tris-HCL pH 7.4, 10 mM MgCl2, 0.01% Tween-20 and 1.0 mM DTT). The reactions were initiated by the combination of bacterially expressed, GST-Xa-hAAK1 with substrates and test compounds. The reactions were incubated at room temperature for 3 hours and terminated by adding 60 μl of 35 mM EDTA buffer to each sample. The reactions were analyzed on the Caliper LabChip 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product Inhibition data were calculated by comparison to EDTA quenched control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays are ATP, 22 μM; (5-FAM)-Aha-KEEQSQITSQVTGQIGWR-NH2, 1.5 μM; GST-Xa-hAAK1, 3.5 nM; and DMSO, 1.6%. Dose response curves were generated to determine the concentration required inhibiting 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 313.44, ALogP 3.9, HBA 4, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): COc1cc([C@H]2c3cnccc3C(=O)N3C[C@@H](C(=O)c4ccccc4)NC[C@H]23)cc2c1OCO2
InChIKey: DPBAYUINKCYTAM-MZKRTTBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 457.49, ALogP 2.63, HBA 7, HBD 1, PSA 89.99, QED 0.6
Compound (SMILES): COc1cc(CCCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1
InChIKey: LXPPUCDCZRFXKD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.64, ALogP 7.13, HBA 4, HBD 1, PSA 43.38, QED 0.3
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: HONOBMZXQMENDV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against human androgen receptor expressed in human LNCap cells trasfected with ARR2PB-eGFP cells incubated for 3 days by fluorescence based AR transcription assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.48, ALogP 3.91, HBA 6, HBD 1, PSA 81.7, QED 0.6
Compound (SMILES): Cn1nccc1-c1ccn(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)c(=O)c1
InChIKey: SGQQPLFDTIKTOV-FREGXXQWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 530.67, ALogP 3.01, HBA 7, HBD 2, PSA 95.63, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2cccc(Cl)c2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: KQZPGHKFSYIZMA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 555.35, ALogP 5.39, HBA 8, HBD 4, PSA 141.74, QED 0.26
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2cccc(C(F)(F)F)c2)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: MSNSNDDOFXVXSA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 554.46, ALogP 5.1, HBA 8, HBD 4, PSA 141.74, QED 0.25
Compound (SMILES): Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1CC(C)(C)O
InChIKey: UCKXEJGGROBIHG-GFCCVEGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.53, ALogP 2.43, HBA 10, HBD 3, PSA 133.84, QED 0.57
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C
InChIKey: AAARUSQRQGITCF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 254.3, ALogP 1.5, HBA 6, HBD 2, PSA 95.64, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: QJXLSQSTCCQBET-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 568.42, ALogP 3.81, HBA 8, HBD 6, PSA 191.2, QED 0.17
Compound (SMILES): CC(C)(C)c1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIKey: UPIXBQZVTHSFRC-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.62, ALogP 4.12, HBA 4, HBD 1, PSA 69.72, QED 0.68
Compound (SMILES): COc1cccc(CCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1
InChIKey: BBPYQOCREQEZQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 451.05, ALogP 7.77, HBA 3, HBD 1, PSA 34.15, QED 0.3
Compound (SMILES): CC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccncc3c2)c1
InChIKey: CWVXQIPXRXXTOB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.48, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): Fc1ccc([C@]2(CCNCc3scc4c3CCC4)CCO[C@]3(CCOC3)C2)nc1
InChIKey: RMGNJLAUHBTNLF-DHIUTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Detection of MOR cAMP Agonist Activity: The experiment was performed using a cAMP detection kit from Cisbio (Cisbio #62AM4PEJ).
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 416.56, ALogP 4.16, HBA 5, HBD 1, PSA 43.38, QED 0.72
Compound (SMILES): COc1cc(-c2ccc(C(=O)O)cc2)cc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: UHWRGBXGFZNMKY-JYRCXFKTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.58, ALogP 6.76, HBA 3, HBD 2, PSA 65.56, QED 0.3
Compound (SMILES): Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCC(F)CC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: NFFLVSSOYRBZPJ-DEOSSOPVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 561.56, ALogP 4.91, HBA 6, HBD 0, PSA 63.49, QED 0.4
Compound (SMILES): O=c1cc1-c1ccc(OCc2ccccc2)cc1
InChIKey: OGCGRAGBALWTBK-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 236.27, ALogP 3.17, HBA 2, HBD 0, PSA 26.3, QED 0.7
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12
InChIKey: UJXCOIOLTRWQOY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 501.21, ALogP 5.89, HBA 5, HBD 2, PSA 66.37, QED 0.34
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(Br)cccc3C2=O)c1
InChIKey: CIGWBVNJQOZUSI-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 411.3, ALogP 4.08, HBA 4, HBD 0, PSA 51.02, QED 0.65
Compound (SMILES): Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc(Br)cc2)c1
InChIKey: KCZATNOERSHQSC-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 402.32, ALogP 4.67, HBA 4, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): Cc1nc(N(C)C2CCCN(CCC#N)C2)c2c(n1)[nH]c1cc(Cl)ccc12
InChIKey: SWBIACUELKDLRB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.9, ALogP 3.89, HBA 5, HBD 1, PSA 71.84, QED 0.74
Compound (SMILES): Cc1ccnn1CCCOc1cc(N2CCOC(c3ccccc3)C2)ncn1
InChIKey: MKQINUTWQAXTDS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.46, ALogP 3.03, HBA 7, HBD 0, PSA 65.3, QED 0.59
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2ccc(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: ZOOIZEFXRVLMLU-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 430.55, ALogP 4.06, HBA 4, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4cccc(N5CCN(C)CC5)c4)nc32)c1
InChIKey: GQRSFWSTSXVQHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.69, ALogP 4.84, HBA 9, HBD 2, PSA 108.28, QED 0.31
Compound (SMILES): CCN1CCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CC1
InChIKey: ZQTCOAFTLLLIMT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 554.62, ALogP 3.64, HBA 7, HBD 0, PSA 66.73, QED 0.44
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(C3CCOC3)cccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: BOCGENGMXYYFEW-DZHRLERZSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.51, ALogP 2.25, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4C[C@@H](F)[C@@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: PSXDTLGVSADJHC-ZFGGDYGUSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 573.49, ALogP 5.46, HBA 5, HBD 0, PSA 54.26, QED 0.37
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=CCN(Cc5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: YJNQLFMVHSLKDA-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.49, ALogP 2.74, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccccc2F)[C@H]2C=C[C@@H]1C2
InChIKey: QJGDGWJGAAATCO-BAYWULLTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 512.59, ALogP 4.35, HBA 6, HBD 3, PSA 113.24, QED 0.41
Compound (SMILES): O=c1[nH]nc2ccc(Sc3ccc(Cl)cc3Cl)nn12
InChIKey: PPFACWOQJMTUDE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.17, ALogP 2.88, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): CCCCCCCOc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: OKIXYUNGPOSZNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 355.43, ALogP 4.99, HBA 3, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCCC[C@H](NC(=O)c2ccc(N=[N+]=[N-])cc2)C(=O)O)cc1
InChIKey: KHAZMEKOYAWVDW-IMMUGOHXSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.58, ALogP 5.1, HBA 4, HBD 3, PSA 144.26, QED 0.16
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2nc(C(F)(F)F)ccc2N)c1
InChIKey: JGRKRUDDLXFCBH-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 422.44, ALogP 3.92, HBA 7, HBD 2, PSA 98.72, QED 0.61
Compound (SMILES): CCc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: QXVWBJROURLRIW-HSZRJFAPSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 409.51, ALogP 4.02, HBA 6, HBD 2, PSA 74.17, QED 0.66
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccccc3)nc12
InChIKey: UUNDMUCYGRLGDE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 307.4, ALogP 3.41, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(S(C)(=O)=O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: VDNJXFKKYFFLEK-GOSISDBHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 484.62, ALogP 3.34, HBA 7, HBD 1, PSA 91.84, QED 0.7
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(C6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: LWXFDPBZPSZLHU-BOFKSZNZSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 529.58, ALogP 3.91, HBA 10, HBD 2, PSA 126.13, QED 0.34
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@@H]1CC
InChIKey: RYCVFUGCROLXMH-KRWDZBQOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 9.01 nM (pChEMBL 8.039999961853027)
Descriptors: MW 466.51, ALogP 2.35, HBA 5, HBD 1, PSA 95.48, QED 0.62
Compound (SMILES): C[C@](O)(CNC(=O)c1nc(C(F)(F)F)c(C(F)(F)F)cc1N)C(F)(F)F
InChIKey: DOVVSHMLCFFGGB-VIFPVBQESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 399.21, ALogP 2.74, HBA 4, HBD 3, PSA 88.24, QED 0.68
Compound (SMILES): C=CC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: UNEBZWGBLIVBRP-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 481.61, ALogP 4.57, HBA 5, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): CC1=CC(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)=NC(=O)C1
InChIKey: JLJIILVPAIKFSC-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 369.45, ALogP 2.92, HBA 6, HBD 1, PSA 89.24, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: HVFPSXAICOUFIM-MZQZLTFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 3539.94
Compound (SMILES): COc1nc(C)nc2[nH]cc(-c3cccc(C(N)=O)c3)c12
InChIKey: ASCVUQZVVRYRBG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 282.3, ALogP 2.04, HBA 4, HBD 2, PSA 93.89, QED 0.77
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(=O)O)cc3Cl)cc2F)N1CC(C)(C)F
InChIKey: ZLWZCGYFBNOBMP-YVORESIASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 526.99, ALogP 7.55, HBA 2, HBD 2, PSA 56.33, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)C(=O)C(F)(F)F
InChIKey: IWHXHAIGPZFZSZ-FIXSFTCYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 604.03, ALogP 3.47, HBA 6, HBD 3, PSA 130.15, QED 0.29
Compound (SMILES): CCN1CCN(CCCn2cnc3c(N4CCN(CC)CC4)nc(NCc4ccc(F)cc4)nc32)CC1
InChIKey: ROJNFAZLOHMTQC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CpGB-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 509.68, ALogP 2.75, HBA 9, HBD 1, PSA 68.59, QED 0.45
Compound (SMILES): CCCCCOc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
InChIKey: PFGPMEOWAJKLPV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at human RXR-alpha expressed in African green monkey COS-1 cells assessed as reduction in NEt-TMN-induced receptor transactivation at 1 uM by luciferase reporter gene assay
Measurement: Kd = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 502.58, ALogP 7.66, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): CC(C)N1CCN(c2cccc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)CC1
InChIKey: GQILCZGGKAAWOK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 521.71, ALogP 3.82, HBA 8, HBD 3, PSA 96.86, QED 0.48
Compound (SMILES): C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCOC[C@H]3c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
InChIKey: LSBWIAKFVFQASP-JPYJTQIMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 1.756 nM (pChEMBL 8.760000228881836)
Descriptors: MW 580.61, ALogP 5.77, HBA 8, HBD 2, PSA 105.4, QED 0.27
Compound (SMILES): COc1cc(-c2nc(SCc3ccccc3)nc(Nc3ccc(O)c(Cl)c3)c2C#N)cc(OC)c1OC
InChIKey: ITOUXEYPWAVRBM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of GST-tagged DCN1 (unknown origin) using AcUBE2M1-21 incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.03, ALogP 6.44, HBA 9, HBD 2, PSA 109.52, QED 0.14
Compound (SMILES): Nc1cc(OCc2cncc(-n3ccc4c(N)ncnc43)c2)ccc1C(=O)N1CCNCC1
InChIKey: SBGRJYIRIXASEA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 1.6, HBA 9, HBD 3, PSA 137.21, QED 0.39
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1cc(OCCCN3CCCC3)ccc1C2
InChIKey: BDUVGZUKNGPFEZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 386.5, ALogP 4.16, HBA 5, HBD 1, PSA 64.27, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(=O)n(C[C@]3(O)CCN(C(=O)N4CCNC[C@H]4c4ccccc4)CC34CCCC4)cn2)cc1
InChIKey: DNPGSECSFMGKFR-GMCHKSTQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 541.7, ALogP 3.98, HBA 6, HBD 2, PSA 90.7, QED 0.52
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3sccc3c2=O)C2(CCCC2)C1
InChIKey: CEVOARAYKQOBMN-ACVCQEAVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.68, ALogP 5.19, HBA 5, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): CC(Cc1nccn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](O)C3)ccn2)c1
InChIKey: HWZBNTUYZFWEFT-FZCLLLDFSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 433.51, ALogP 2.62, HBA 6, HBD 2, PSA 100.35, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2cc(-c3nn[nH]n3)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: GOTMIEKKSYFQMU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 544.94, ALogP 4.22, HBA 10, HBD 4, PSA 158.9, QED 0.25
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(-c3ccc(C(N)=O)cc3)cc2F)N1CC(C)(C)F
InChIKey: KBAAFZCYQAWBJE-CHAGWJKLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 491.56, ALogP 6.3, HBA 2, HBD 2, PSA 62.12, QED 0.34
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)OC)(CC3)CC4)[nH]c2n(CCCNC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: MTEMKPAGWXHZCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 617.7, ALogP 2.93, HBA 10, HBD 2, PSA 162.22, QED 0.19
Compound (SMILES): Cc1cccc(F)c1-c1ccc(C(=O)O)s1
InChIKey: RFMURINCRVRJKP-UHFFFAOYSA-N
Target: Ricin (SINGLE PROTEIN), Ricinus communis
UniProt: P02879
Assay: Binding affinity to castor beans ricin toxin A subunit assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 527000 nM (pChEMBL 3.2799999713897705)
Descriptors: MW 236.27, ALogP 3.56, HBA 2, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc[nH]c1
InChIKey: KFYSNBJEMOGYLQ-UQCSYHANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 435.52, ALogP 2.08, HBA 5, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): O=C(NCc1ccc2cc(CNC34CC5CC(CC(C5)C3)C4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: YPQQKWWXVBZBDY-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 481.6, ALogP 4.16, HBA 5, HBD 3, PSA 91.29, QED 0.39
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@@H](F)[C@@H](O)C3)ccn2)c1
InChIKey: AXCWRXOITSPLLM-DJKXOVBDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 452.49, ALogP 1.96, HBA 7, HBD 2, PSA 113.24, QED 0.59
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3Br)cc2o1
InChIKey: VHDXOIVOMGVLFO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.16, ALogP 5.15, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): O=C(O)Cc1csc2c(Cl)c(O[C@H]3COc4ncccc43)cc(Cl)c12
InChIKey: JFLKSMDGMHNGQC-LBPRGKRZSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.25, ALogP 4.74, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccon5)CC4)ccc3C2=O)C(=O)N1
InChIKey: DBLPRIFINUMBEQ-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.46, ALogP 1.82, HBA 6, HBD 1, PSA 95.75, QED 0.78
Compound (SMILES): CNc1ccc2ccc(OCc3ncc(-n4cc(Cl)c5c(N)ncnc54)s3)cc2n1.O=C(O)C(F)(F)F
InChIKey: ZDRGJMLENWCCLZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 437.92, ALogP 4.28, HBA 9, HBD 2, PSA 103.77, QED 0.42
Compound (SMILES): CC1=C(C(=O)NCc2c(C)nn(C)c2C)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: AOJCLKQDVIQQMZ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 533.04, ALogP 4.42, HBA 9, HBD 4, PSA 135.39, QED 0.28
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3cccc(F)c3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1
InChIKey: IQRBUYDVTUKLPC-JTSJOTPCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 563.65, ALogP 3.95, HBA 6, HBD 2, PSA 90.7, QED 0.5
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(F)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: ZACMOMXFCHIQQJ-UEMWQVMZSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 670.87, ALogP 5.17, HBA 7, HBD 1, PSA 82.19, QED 0.35
Compound (SMILES): O=C(NCCN1CCCC1)c1c(O)ccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: KUKQEHMVLGRWGN-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 402.45, ALogP 2.53, HBA 6, HBD 2, PSA 86.94, QED 0.51
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5ccc(C(=O)Nc6ccccc6N)cc5)cc34)C21
InChIKey: ZJKRLQSISRFCMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in Baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 561.62, ALogP 5.87, HBA 5, HBD 3, PSA 103.69, QED 0.23
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Br)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccc2nonc2c1
InChIKey: DWYBCBWKMOHOOC-AREMUKBSSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 683.35, ALogP 6.11, HBA 8, HBD 3, PSA 126.94, QED 0.14
Compound (SMILES): COc1ccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(OC)cc3)n2)cc1
InChIKey: LSSMPHUUCLUMFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 9890 nM (pChEMBL 5)
Descriptors: MW 536.64, ALogP 3.93, HBA 10, HBD 2, PSA 119.74, QED 0.26
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cccc(N3CCOCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: FGIHTGGSNINAOD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 480.61, ALogP 3.13, HBA 8, HBD 3, PSA 102.85, QED 0.56
Compound (SMILES): C[C@@H](c1ccccc1)N1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: GLKCQJUUCIBRTC-NVHKAFQKSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.39, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C(c2ccc(Cl)cc2)C(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: AOBZLOCDOSIEAM-IRCPABKASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 598.06, ALogP 4.72, HBA 5, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccncc3)c2Cl)nc1
InChIKey: WCPWMCGDLPXOBN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.9, ALogP 3.28, HBA 5, HBD 3, PSA 96.01, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)nc1C(F)(F)F
InChIKey: RPFFAOJHHWBPQW-LBPRGKRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.45, ALogP 4.64, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(CN4CC(C(F)F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: TYLRDIUVLSCVBU-XMMPIXPASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 573.49, ALogP 5.67, HBA 5, HBD 0, PSA 54.26, QED 0.34
Compound (SMILES): COc1ccc(-c2cccc(N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: IRMPTCDBRAACAO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.75, ALogP 5.14, HBA 7, HBD 3, PSA 103.01, QED 0.2
Compound (SMILES): Cc1ccc(/C=C2/N=C(c3ccc(C)c(C)c3)OC2=O)o1
InChIKey: PDRXBZIPSQRGIL-OQLLNIDSSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 281.31, ALogP 3.55, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): Cl.O=C(CCc1cc[nH]c1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QJANPWCQZDVEBL-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 463.58, ALogP 2.4, HBA 5, HBD 4, PSA 97.82, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCC[C@H]3C(=O)N3CCC[C@H]3C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: VBHOOZFSQPJPFO-PXLJZGITSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 688.78, ALogP 7.03, HBA 8, HBD 1, PSA 146.24, QED 0.12
Compound (SMILES): COc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N
InChIKey: YTMUBDSCBVNHJT-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.78, ALogP 4.95, HBA 3, HBD 0, PSA 45.91, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: MKFPSGVBCBXTGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.42, ALogP 2.77, HBA 5, HBD 2, PSA 70.15, QED 0.89
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4coc5ccccc45)cc3F)n2)cc1
InChIKey: AFTYMKJRSRHGAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.43, ALogP 6.53, HBA 6, HBD 2, PSA 86.77, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)ncc2C2CC2)cc1
InChIKey: YEEWXIVVPABJAB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA (440 to end residues) using KKKSPGEYVNIEFG as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 507.62, ALogP 3.98, HBA 7, HBD 4, PSA 142.34, QED 0.36
Compound (SMILES): COc1ccc(-c2cc(NC(=O)COCC(=O)NCC(=O)NC3CCCCC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: QJVMFLMWOLDEIB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cells incubated for 30 mins by fluorescence polarization binding assay
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 561.64, ALogP 3.35, HBA 8, HBD 3, PSA 140.77, QED 0.31
Compound (SMILES): c1ccc(-c2ccccc2-c2nc(NCc3ccccn3)c3ccccc3n2)cc1
InChIKey: MIIFSCJCUQLESI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.47, ALogP 5.97, HBA 4, HBD 1, PSA 50.7, QED 0.4