lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C=C/C(=O)NCCc1ccc(F)c(C(=O)n2nc(Nc3ccc(C(=O)NC)cc3)nc2N)c1F
InChIKey: GFPNWHUCQWCCBM-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 20 hrs by competitive fluorescence polarization assay
Measurement: Kd = 565 nM (pChEMBL 6.25)
Descriptors: MW 483.48, ALogP 2.16, HBA 8, HBD 4, PSA 144.03, QED 0.36
Compound (SMILES): [N-]=[N+]=NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZQPNUECLAVCKGX-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1002.27
Compound (SMILES): Cc1cc(-c2onc(-c3c(Cl)cccc3C(F)(F)F)c2COc2ccc(C(=O)O)cc2)c[nH]1
InChIKey: JDFATUNMJYTOGA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment by TR-FRET assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 476.84, ALogP 6.59, HBA 4, HBD 2, PSA 88.35, QED 0.33
Compound (SMILES): NC(=S)c1ccc(C(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MDRXXGMJEJFONZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex Sigma 1 receptor incubated for 150 mins by liquid scintillation counting analysis
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 353.49, ALogP 2.72, HBA 3, HBD 2, PSA 58.36, QED 0.81
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: ZHYQBWGBTQAYNU-RERZGLEZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 902.07, ALogP 5.81, HBA 15, HBD 3, PSA 206.11, QED 0.09
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccccc1)C2)c1ccccc1
InChIKey: IVBOAHALWBGVEJ-TZQBRXFOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 319.45, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: GKWUHNUTOQPEJK-LWYBVUOESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 714.86, ALogP 1.21, HBA 8, HBD 6, PSA 192.19, QED 0.11
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C4CC4)nc3)C[C@H]2C)n1
InChIKey: ITBVWHCXAKEDFM-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCR3 receptor internalization in human venous whole blood incubated for 30 mins by flow cytometer analysis
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 506.56, ALogP 3.44, HBA 9, HBD 0, PSA 92.93, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: QIUFAOAULIVUIZ-KCOHYBNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in CHO cells by Topcount beta counter analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 3016.56
Compound (SMILES): COc1ccc(-c2ccc(CNCC3(N4CCCC4)COC3)o2)cc1Cl
InChIKey: UNCODDMGMDWRTN-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.88, ALogP 3.56, HBA 5, HBD 1, PSA 46.87, QED 0.8
Compound (SMILES): C[C@H]1CC(=O)c2ccc(Nc3cc4c([C@](C)(N)C5CC5)cnc(OC5CC5)c4cn3)cc2C12CC2
InChIKey: GWYYJSPXAHPDSQ-DEXQXJORSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 (unknown origin)
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 468.6, ALogP 5.75, HBA 6, HBD 2, PSA 90.13, QED 0.48
Compound (SMILES): N#Cc1cccnc1N1CCN(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: QYSQVRCEVBDIDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells measured after 1.5 hrs by Microbeta plate reader method
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 445.4, ALogP 3.2, HBA 6, HBD 0, PSA 49.64, QED 0.7
Compound (SMILES): C#CCN(C)CC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: QALJIRHNCVLGTB-BCBZICCUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1086.39
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](C[C@H]1COc2c(Cl)cccc21)B(O)O
InChIKey: NVIDCSSIOTZCLS-BBRMVZONSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.62
Compound (SMILES): COc1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: RGUFFFFIJCCRTF-FDVGVURUSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cell lysate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1449.41
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GQGKFMVMGJVNPJ-COBAABHWSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1148.46
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C
InChIKey: MPJIVKZUCVOHHJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in wild type human THP1-Dual cells assessed as increase in IRF-mediated immune response incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 483.57, ALogP 3.22, HBA 8, HBD 3, PSA 146.16, QED 0.4
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3)c(=O)[nH]1
InChIKey: DZHAARXFORRSFU-WOGDNCAQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from wild type human STING incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCC4)[nH]3)oc12
InChIKey: IIHWPMZRWLVJKK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 541.62, ALogP 7.23, HBA 6, HBD 2, PSA 93.28, QED 0.24
Compound (SMILES): Cn1cc(-c2nc(C(=O)Nc3cnn(C4CCC4)c3)cs2)cn1
InChIKey: ACDBIJKZXKGOFW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 G2019S mutant expressed in human SH-SY5Y cells assessed as inhibition of tetracycline induced LRRK2 phosphorylation at Ser935 residue incubated for 90 mins by MSD assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 328.4, ALogP 2.72, HBA 7, HBD 1, PSA 77.63, QED 0.8
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CCCC)nc3ccccc32)cc1
InChIKey: FFQPQGHMJGFSIN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125-I]-[Sar1Ile8]-angiotensin II from human AT2R expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 561.75, ALogP 7.26, HBA 6, HBD 1, PSA 90.29, QED 0.17
Compound (SMILES): CC(C)n1ccc2nc(Nc3cnn(C4CCN(C)CC4)c3)nc(NC3(C)CC3)c2c1=O
InChIKey: CTWXYOQORJJPQH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.56, ALogP 3.54, HBA 9, HBD 2, PSA 92.9, QED 0.61
Compound (SMILES): Cc1c(Br)cn(Cc2cn(CCCCCn3c(C)c(Br)cc(C(=O)NC4CCCCCC4)c3=O)nn2)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: ZEVNGCKYUTVARZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as enhancement of beta arrestin-2 recruitment incubated for 90 mins by HitHunter chemiluminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 803.64, ALogP 7.02, HBA 9, HBD 2, PSA 132.91, QED 0.15
Compound (SMILES): CC1(C)c2cc(NS(C)(=O)=O)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC(F)(F)F)ccn3)ccc21
InChIKey: RFOHHTZHDHDNPM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 997 nM (pChEMBL 6)
Descriptors: MW 554.55, ALogP 5.41, HBA 6, HBD 1, PSA 98.5, QED 0.34
Compound (SMILES): CNCC(=O)N[C@@H]1[C@H](O)[C@H](O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NCCN)[C@H](C2)O3)O[C@H](C)[C@H]1O.NC(CCC(=O)O)C(=O)O
InChIKey: SXASWTOXGYYPEN-RYLHAJFVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome using tolbutamide as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1037.26
Compound (SMILES): Nc1ncc(-c2cnn(C3CCCNC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: QQYOZULVMVWDFQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.52, ALogP 2.78, HBA 6, HBD 2, PSA 89.07, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1Cc1ccc(-c2cnc(N)c(C(=O)N[C@H]3CC[C@](C)(O)CC3)c2)cc1F
InChIKey: PRKWSDOLROTYLX-KQUPGTECSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant ALK2 (172 to 499 residues) expressed in baculovirus-infected insect cells by ADP-Glo kinase assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 440.56, ALogP 3.88, HBA 5, HBD 3, PSA 91.48, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1[nH]ncc1[N+](=O)[O-]
InChIKey: ACWYDLGURAYJKI-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 267.63, ALogP 1.62, HBA 5, HBD 2, PSA 113.81, QED 0.65
Compound (SMILES): N=C1N[C@H]2[C@H](CO)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: VRRIYZJUSNMZMP-PJPYAQQDSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp electrophysiology recording
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 256.27, ALogP -3.54, HBA 5, HBD 8, PSA 147.72, QED 0.23
Compound (SMILES): CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)C(F)(F)F
InChIKey: WEEIJHAKEWVFES-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells using etoposide as substrate incubated for 1 hr by Cell Western assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 563.6, ALogP 4.29, HBA 7, HBD 1, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2C(=O)Cc1ccc(F)cc1
InChIKey: VWTATHSAISDYLE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.54, ALogP 4.29, HBA 2, HBD 2, PSA 44.37, QED 0.75
Compound (SMILES): CCNC(=O)c1ccc2c(c1)[C@H](Nc1cnc(C#N)cn1)C[C@H](C)N2C(C)=O
InChIKey: WCRVSYZFLWTCPM-YVEFUNNKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins in presence of fluorescent ligand by TR-FRET method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.44, ALogP 2.4, HBA 6, HBD 2, PSA 111.01, QED 0.85
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)Nc1cc(Oc2cc3nc(NC(=O)C4CC4)sc3cc2F)ccc1F
InChIKey: AVPUTQITOHDIOV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to recombinant human wild type partial length RIPK3 (M1 to Q307 residues) expressed in bacterial expression system by KINOMEscan TM assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 547.51, ALogP 6.92, HBA 5, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): O=C(Nc1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)CCO2)c1c(F)cccc1Cl
InChIKey: BCCOZQIHZZQJIS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.91, ALogP 5.33, HBA 4, HBD 1, PSA 75.71, QED 0.46
Compound (SMILES): C=CCc1cc(CSc2nnc(-c3ccccc3)o2)c(O)c(-c2ccc(O)c(CC=C)c2)c1
InChIKey: HXHMATGOZPTKHP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as equilibrium dissociation constant by biolayer interferometry assay
Measurement: Kd = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.57, ALogP 6.56, HBA 6, HBD 2, PSA 79.38, QED 0.22
Compound (SMILES): Cc1[nH]nc(C(C(=O)Nc2nccs2)N2Cc3ccccc3C2=O)c1C
InChIKey: KWTNWMDQZNTBEQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.43, ALogP 2.82, HBA 5, HBD 2, PSA 90.98, QED 0.74
Compound (SMILES): CC(C)Oc1cc(F)ccc1Nc1ncnc2sc(C(=O)NCCN3CCNCC3)nc12
InChIKey: QUVIEDJGNUFDDH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin)
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.55, ALogP 2.39, HBA 9, HBD 3, PSA 104.3, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: BQOHMXILIJCNFY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 487.67, ALogP 4.55, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): C[C@@H]1C[C@H](N(C)C)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1
InChIKey: HPQGUGFUKNXBFU-SKDDIYDISA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 574.08, ALogP 4.72, HBA 9, HBD 2, PSA 87.55, QED 0.45
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)C2)c2ccccc21
InChIKey: LLGVAOSWKFVQJH-NRFANRHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human11beta-HSD1 in human PBMC cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 367.83, ALogP 3.67, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: UWLURVWZRQXQEM-AUUYWEPGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.52, ALogP 2.59, HBA 7, HBD 3, PSA 116.14, QED 0.42
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1
InChIKey: OIYNVHURKCLFIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 280.35, ALogP 3.74, HBA 1, HBD 2, PSA 27.82, QED 0.74
Compound (SMILES): CC(C)c1cc2cc(CNC(=O)N(Cc3ccc(F)cn3)C3CCN(C)CC3)ccc2o1
InChIKey: HDTIDWILXIEUPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inverse agonist activity at 5-HT2A receptor (unknown origin) expressed in mouse NIH3T3 cells using o-nitrophenyl-D-galacto pyranoside incubated for 120 hrs
Measurement: IC50 = 64.94 nM (pChEMBL 7.190000057220459)
Descriptors: MW 438.55, ALogP 4.9, HBA 4, HBD 1, PSA 61.61, QED 0.59
Compound (SMILES): N#Cc1cc(N)ncc1-c1cc(N2CCOC(CCO)C2)nc(N2CCOCC2)n1
InChIKey: BAXGOTAGIFYOFF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1L0
Assay: Inhibition of PI3Kbeta in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 411.47, ALogP 0.42, HBA 10, HBD 2, PSA 133.65, QED 0.71
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: TWVAPIQWRDSZTL-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 651.79, ALogP 3.62, HBA 8, HBD 3, PSA 164.35, QED 0.22
Compound (SMILES): CC(=O)N1c2ccc(-c3cc[nH]n3)cc2[C@H](Nc2ccc(C#N)cc2)C[C@@H]1C
InChIKey: DFHREBKXJWXHKG-LHSJRXKWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of poly His-tagged BRD4 BD2 (unknown origin) (348 to 455 residues) by TR-FRET assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 371.44, ALogP 4.25, HBA 4, HBD 2, PSA 84.81, QED 0.72
Compound (SMILES): C=CCn1nnc2ccc3sccc3c21
InChIKey: RHIQLDKYIXLGLF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 5 mins followed by substrate addition and measured after 6 mins by Ellman's method
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 215.28, ALogP 2.83, HBA 4, HBD 0, PSA 30.71, QED 0.62
Compound (SMILES): CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccccc2)cc1
InChIKey: KSPAQJJGAABPRL-UHFFFAOYSA-N
Target: Enteropeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P98073
Assay: Inhibition of human recombinant Enteropeptidase assessed as inhibition based on steady state using 5FAM-Abu-Gly-Asp -Asp-Asp -Lys-Ile-Val-Gly-Gly-Lys-(CPQ2)-Lys-Lys-NH2 as substrate incubated for 120 mins by fluorescence based plate reader method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.28, ALogP 2.21, HBA 3, HBD 3, PSA 88.2, QED 0.34
Compound (SMILES): Cl.Fc1ccc2[nH]c3c(c2c1)CCNC3C(c1ccccc1)c1ccccc1
InChIKey: UTHHJLULUIPSCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.44, ALogP 5.33, HBA 1, HBD 2, PSA 27.82, QED 0.51
Compound (SMILES): O=C(NCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: BYFMJLIEBCLUCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.6, ALogP 4.61, HBA 6, HBD 3, PSA 133.26, QED 0.23
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(NC3CCN(C(=O)OC(C)(C)C)CC3)c2cc1OC
InChIKey: WSTWBRPVKJXEBR-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 488.63, ALogP 3.82, HBA 9, HBD 2, PSA 101.08, QED 0.51
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: TWRQLJUTKHZFPT-VWNXMTODSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 560.63, ALogP 3.55, HBA 8, HBD 5, PSA 177.64, QED 0.1
Compound (SMILES): O=S1(=O)CC=Cc2cccc(-c3ccc(F)cc3)c2O1
InChIKey: RGGUGNBBLBYAQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.31, ALogP 3.23, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: HCPZGSLTHYYAJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.47, ALogP 3.97, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): Clc1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: VCMBCXHABJNEBE-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 444.97, ALogP 5.14, HBA 4, HBD 2, PSA 75.18, QED 0.33
Compound (SMILES): COc1cc(/C=C2\N=C(Nc3ccc(N4CCNCC4)cc3)NC2=O)ccc1O
InChIKey: JMMKVTXEDIDGGS-ATVHPVEESA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST-fused mouse recombinant CLK3 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 1.75, HBA 7, HBD 4, PSA 98.22, QED 0.59
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4cccc(Cl)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UFEKBPHSPFQBDC-CPIJZORTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of CA200645 binding to NanoLuc-fused human adenosine A1 receptor expressed in HEK293 cells measured for 10 mins by NanoBRET competition binding assay
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.91, ALogP 1.5, HBA 10, HBD 4, PSA 134.78, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)cn2)c1
InChIKey: MURHEBCFCJWTNG-BVAGGSTKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 > 37 nM (pChEMBL 7.432000160217285)
Descriptors: MW 430.55, ALogP 3.49, HBA 5, HBD 1, PSA 80.46, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(CN)cc2)c(C)n1Cc1csc(-c2ccccc2)c1
InChIKey: AKTNRYFLMYWXLM-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: KLK1 assay: KLK1 inhibitory activity in vitro was determined using standard published methods (see e.g. Johansen et al., Int. J. Tiss. Reac. 1986, 8, 185; Shori et al., Biochem. Pharmacol., 1992, 43, 1209; Stürzebecher et al., Biol. Chem. Hoppe-Seyler, 1992, 373, 1025). Human KLK1 (Callbiochem) was incubated at 37° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 5.27, HBA 4, HBD 2, PSA 60.05, QED 0.42
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cccc(C(F)(F)F)c1
InChIKey: KEZRNSQBXOWDMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 572.59, ALogP 6.95, HBA 6, HBD 4, PSA 104.1, QED 0.14
Compound (SMILES): Cc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1
InChIKey: FRSKITNPPDAUKH-UXBLZVDNSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 277.3, ALogP 2.12, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CCC(C)/C=C(\C)c1cc2c(cn1)C(=O)c1c(cc(OC)c(O)c1O)C2=O
InChIKey: KTTMOEJRXVCSJJ-IZZDOVSWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human constitutive proteasome subunit beta type-2 in human erythrocytes using fluorogenic substrate by UV-spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.4, ALogP 3.73, HBA 6, HBD 2, PSA 96.72, QED 0.68
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)nc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: VRHMZZOLTHXZAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 signaling pathway in human CHEP cells assessed as inhibition of EPO-induced cell survival preincubated for 1 hr followed by EPO addition and measured after 48 hrs by CellTiter-Glo luminescent assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 432.49, ALogP 2.85, HBA 9, HBD 3, PSA 115.21, QED 0.44
Compound (SMILES): C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCC(C)(C)NC4=O
InChIKey: HVIJVFYUUAELBN-GFCCVEGCSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 411.44, ALogP 2.56, HBA 7, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): O=C(CCCCNC(=S)Nc1ccc(/C=C/C(=O)c2cccnc2)cc1)NO
InChIKey: WQQARPCGCBPUTK-DHZHZOJOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 398.49, ALogP 2.94, HBA 5, HBD 4, PSA 103.35, QED 0.13
Compound (SMILES): O=C(N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1
InChIKey: OETOLISJTPMUFM-VQIMIIECSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to human full length BTK C481S mutation (M1 to S659 residues ) expressed in mammalian expression system assessed dissociation constant by Kinomescan method
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.93, ALogP 3.73, HBA 5, HBD 3, PSA 85.94, QED 0.54
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c(Cl)n3)nc2n1C1CCCC1
InChIKey: XZGIYLJAHKCXPG-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant N-terminal GST/His6-fusion tagged human CDK4/Cyclin D3 expressed in Sf9 insect cells using 5-FAM-IPTSPITTTYFFFKKK as substrate preincubated for 10 mins followed by substrate addition and incubated for 3 hrs in presence of ATP by caliper mobility shift analysis
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 607.19, ALogP 5.3, HBA 11, HBD 2, PSA 130.98, QED 0.27
Compound (SMILES): C[C@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1
InChIKey: UWLURVWZRQXQEM-LIRRHRJNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.52, ALogP 2.59, HBA 7, HBD 3, PSA 116.14, QED 0.42
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CCC)nc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: YZGLJVNHUUQDKJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 569.75, ALogP 5.95, HBA 9, HBD 1, PSA 116.07, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)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)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)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)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(N)=O)[C@@H](C)O)C(C)C)C(=O)O)C(=O)O
InChIKey: PQNQNRKFVOXEAS-GCZANAOGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in frozen cells assessed as increase in cAMP production measured after 1 hr by HitHunter luminescence assay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 4093.66
Compound (SMILES): COc1ccn2c(C(C)=O)cc(C(=O)Nc3cc(C(=O)O)cc(-c4cnn(C)c4)c3F)c2c1
InChIKey: MQCYEERDINJMKD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to His6-tagged human CBP bromodomain (1081 to 1197 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 450.43, ALogP 3.64, HBA 7, HBD 2, PSA 114.93, QED 0.43
Compound (SMILES): COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3cn[nH]c23)CC1
InChIKey: HICGGWXCFJIXDR-JCNLHEQBSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Enzyme Assay: The CD38 enzyme assay was performed as described previously (Becherer, J D, et al. J. Med. Chem. 2015, 58, 7021-7056). Briefly, 200 nL of a dose response titration of each test compound dissolved in 100% DMSO was spotted in clear polystyrene 384-well plate (Thermo #264704) using a Mosquito (TTP Labtech). A 10 μL solution of 2 nM CD38 (BPS Biosciences #71227) suspended in 100 mM HEPES ((4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid, pH=7.5), 4 mM EDTA (2,2′2″,2′″-(ethane-1,2-diyldinitrilo)tetraacetic acid) and 1 mM CHAPS (3-[(3-cholamidopropyl)dimethylammonio]-1-propanesulfonate) was incubated with test compound at 25° C. for 30 min. The enzyme reaction was initiated by adding 10 μL of 400 μM nicotinamide adenine dinucleotide (NAD+), 1000 μM (E)-2-(2-(pyridin-4-ylmethylene)hydrazinyl)pyridine in buffer containing 5 mM sodium acetate (pH=5.2) and 1 mM CHAPS. The reactions were incubated at 25° C. and the absorbance at 405 nm was measured after 15 minutes and 60 min on an Envision plate reader (Perkin Elmer) The absorbance values from the 15 min timepoint were subtracted from the absorbance value from the 60 min timepoint.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.45, ALogP 2.45, HBA 6, HBD 2, PSA 94.06, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1CNc1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: QPQREHADFGAFOK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.72, ALogP 4.76, HBA 4, HBD 2, PSA 83.85, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)c(S(N)(=O)=O)cn4C)c3ccccc3n2)cc1OC
InChIKey: FCZGIOFAHFVDOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 516.58, ALogP 4.31, HBA 7, HBD 2, PSA 125.54, QED 0.35
Compound (SMILES): Cc1ccc2[nH]cc(CNCC3(N4CCC(F)C4)COC3)c2c1
InChIKey: QOTIGYAAMUOQOV-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.41, ALogP 2.38, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): CCC(=O)N1CCC(Cn2c(Cc3ccc(Cl)cc3)nc3cc(C)ccc32)CC1
InChIKey: KNFOCBIYILAWQH-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R/P2X3R by cell based assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 409.96, ALogP 5.24, HBA 3, HBD 0, PSA 38.13, QED 0.58
Compound (SMILES): CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-LJEYKDQBSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCCCCC(=O)NO)o1
InChIKey: VRRJSSUXWTYCIP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 344.38, ALogP 2.04, HBA 8, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCOc4ccccc4C(N)=O)cc3)nc2c1
InChIKey: NQBBGPWFKFVWGM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4 BD2 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 461.47, ALogP 3.16, HBA 7, HBD 2, PSA 125.76, QED 0.37
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)N[C@@H](CO)C5CC5)c4n3)cc(OC(F)(F)F)c2C1=O
InChIKey: NOENGAAEMPUVMU-SGTLLEGYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 544.53, ALogP 3.13, HBA 8, HBD 3, PSA 135.08, QED 0.4
Compound (SMILES): Clc1ccccc1Cc1nnc(Cc2c[nH]c3ccccc23)n1CCCc1c[nH]cn1
InChIKey: UNSIKZVSFFLQCJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at recombinant human SST4 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured after 2.5 to 20 hrs in presence of 3-isobutyl-1-methylxanthine by TR-FRET LANCE assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)[nH]c2c1=O
InChIKey: XLVMTIIWJDNJTG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF
Measurement: IC50 = 39.37 nM (pChEMBL 7.409999847412109)
Descriptors: MW 714.78, ALogP 5.13, HBA 9, HBD 4, PSA 171.7, QED 0.1
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4ccc(S(C)(=O)=O)cc4)cc23)C1
InChIKey: IKCVTJQQSDPRSY-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 430.56, ALogP 3.18, HBA 7, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): COc1ccc(-n2[se]c3ccccc3c2=O)c(OC)c1
InChIKey: BESULOSOTMRSOO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using QS1 as substrate incubated for 2 mins by spectrofluorometry
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.23
Compound (SMILES): CCCCCCNNC(=O)c1cccc(NCc2ccccc2)c1
InChIKey: AMGYYKOEOSUCFG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.46, ALogP 4.11, HBA 3, HBD 3, PSA 53.16, QED 0.45
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(NCCN4CCOCC4)c([N+](=O)[O-])c3)cc2)cc(C)c1Cl
InChIKey: JBNNXPFAABZVFQ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 753.66, ALogP 6.57, HBA 11, HBD 2, PSA 157.93, QED 0.11
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1
InChIKey: IMOBCXVGUHFSAP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to S1PR1 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 492.6, ALogP 6.39, HBA 5, HBD 1, PSA 66.93, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cnc(OCCN2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c(N2CCOCC2)c1
InChIKey: LRSPRURQRZURLJ-DVRVPOOOSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF in human A-375 cells assessed as ERK phosphorylation at Thr202/Tyr204 residue incubated for 6 hrs by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 832.88, ALogP 4.3, HBA 11, HBD 2, PSA 156.96, QED 0.28
Compound (SMILES): CCCCn1cc(C(=O)N[C@H](C(N)=O)C(C)C)c2cccnc21
InChIKey: QPPWYYZDLRQBMA-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in human HEK293-EBNA cells incubated for 60 mins by radioligand competitive binding assay based liquid scintillation counter
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.41, ALogP 2.08, HBA 4, HBD 2, PSA 90.01, QED 0.82
Compound (SMILES): CN(CCCNC(=O)c1ccco1)Cc1ccccc1
InChIKey: DJHZRLIPHWOFEC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 272.35, ALogP 2.53, HBA 3, HBD 1, PSA 45.48, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: ZLYDERXUBNSSSP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.82, ALogP 2.22, HBA 5, HBD 3, PSA 116.73, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C(F)F)c3cc(F)ccc32)cc1N1CCNCC1
InChIKey: BWQJXPZAUYHFOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 439.46, ALogP 3.37, HBA 6, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): O=C1c2ccccc2-c2nccc3cc(OCCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc1c23
InChIKey: LEDNWJZAPHNGGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Amplex red fluorescence based microplate reader assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 532.47, ALogP 6.73, HBA 5, HBD 0, PSA 45.67, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)nc(Nc3ccccc3)n2)cc1
InChIKey: LRPWMUHPKBCYBY-JFLMPSFJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 499.56, ALogP 3.93, HBA 9, HBD 5, PSA 163.07, QED 0.16
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(Cl)ccc1Br
InChIKey: LYSURQGTUFVYBM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Cardiotoxicity against human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.16, ALogP 6.43, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccsc4)nc31)[C@H](O)[C@@H]2O
InChIKey: FICOFRMVEIYFPN-CIZVZKTGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I] N6-4-amino-3-iodobenzyl adenosine 5-N-methyluronamide from mouse A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 560.64, ALogP 1.69, HBA 11, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): O=C(Nn1c(=O)c(=O)[nH]c2cc(C#Cc3ccccc3)ccc21)c1ccccc1
InChIKey: SLOVXFKSVLEKEA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 381.39, ALogP 2.47, HBA 4, HBD 2, PSA 83.96, QED 0.41
Compound (SMILES): COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N([C@@H](C)c2cccc(Cl)c2)C3=O)c(OC)n1
InChIKey: PYBJKPRTJDONOS-HJPURHCSSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 552.46, ALogP 6.55, HBA 7, HBD 0, PSA 82.37, QED 0.26