lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCC(=O)/C=C/c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3CC(C)=CC4C3)cc2)ccc1O
InChIKey: ANZARKBILMMHER-YRNVUSSQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins before substrate addition by Ellman method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 579.14, ALogP 8.43, HBA 5, HBD 2, PSA 71.45, QED 0.15
Compound (SMILES): COc1cc(CCC(=O)/C=C/c2ccc(CNc3c4c(nc5cc(Cl)ccc35)CC3CC(C)=CC4C3)cc2)cc(CN(C)C)c1O
InChIKey: AXRSIKMWRLWTDO-FMIVXFBMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins before substrate addition by Ellman method
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 636.24, ALogP 8.49, HBA 6, HBD 2, PSA 74.69, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1C([C@H](O)[C@H](O)CO)OC(C(=O)O)=C(C/C=C/c2ccc(C)cc2)[C@@H]1O
InChIKey: CCPSTGRFUHTVNN-DWYDXDSKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Binding affinity to Influenza A virus A/Paris/2590/2009 H1N1 Neuraminidase N1
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 421.45, ALogP -0.28, HBA 7, HBD 6, PSA 156.55, QED 0.33
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)NC(=O)CSc1cccc2ccccc12
InChIKey: UVRXMGICDWZBSS-NTZWLTRZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus H3N2 Neuraminidase N1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.58, ALogP -0.47, HBA 9, HBD 8, PSA 201.3, QED 0.12
Compound (SMILES): [2H]C([2H])([2H])c1c(Br)c2c(c(C([2H])([2H])[2H])c1Br)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: MHGZSKAUAPUHJN-WFGJKAKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.01, ALogP 4.62, HBA 2, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: AXLIJRCKRUPBPQ-WFGJKAKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 272.22, ALogP 3.09, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: UNEVTVWOSGJGLU-FMQCZQQZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 306.67, ALogP 3.75, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): [2H]C([2H])([2H])c1cc2c(c(C([2H])([2H])[2H])c1Br)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: ZAEJFCCEYBSYJM-FMQCZQQZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 351.12, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): [2H]C([2H])([2H])c1cc(Cl)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2
InChIKey: NONBXOPYDWLZGR-ASGODXDTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-incubated for 15 mins before fluorometric substrate addition by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: JCIWRQONRGUTBC-QOXGANSBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.54, ALogP 4.24, HBA 3, HBD 3, PSA 83.8, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: OKCMKCANLHYTDS-SATZCXPZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.55, ALogP 4.11, HBA 4, HBD 3, PSA 107.59, QED 0.53
Compound (SMILES): COC(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: HOCKLFLZBMGUKW-AHLSRPLNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.58, ALogP 4.03, HBA 5, HBD 3, PSA 110.1, QED 0.44
Compound (SMILES): CCOC(=O)Cc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: NLBOKXXRSIXQSX-IUXZIFGMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.63, ALogP 4.35, HBA 5, HBD 3, PSA 110.1, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)c1.O=C(O)C(F)(F)F
InChIKey: IECKGYHNKLWLFF-AHLSRPLNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 427.55, ALogP 4.11, HBA 4, HBD 3, PSA 107.59, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)c1.O=C(O)C(F)(F)F
InChIKey: AVANNKANBWVKGX-IELCCSRCSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.63, ALogP 4.35, HBA 5, HBD 3, PSA 110.1, QED 0.37
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(S(N)(=O)=O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: ORECREJCONFHHD-AYEYRVMASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 481.62, ALogP 2.89, HBA 5, HBD 4, PSA 143.96, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: CROUIJYHXVQHRA-OVXWWNFRSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 445.57, ALogP 3.34, HBA 4, HBD 4, PSA 126.89, QED 0.42
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(=O)O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: ASQMBCCEERIFQP-AYEYRVMASA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 446.55, ALogP 3.94, HBA 4, HBD 4, PSA 121.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: QOHYPPFPTBEEEU-HJYMGNQYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 459.59, ALogP 3.6, HBA 4, HBD 4, PSA 112.9, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: FYQXCNURGKPUAC-LEONTYCUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 473.62, ALogP 3.94, HBA 4, HBD 3, PSA 104.11, QED 0.46
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(CC(=O)O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: MONXMXCBSGQDTC-SATZCXPZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 460.58, ALogP 3.87, HBA 4, HBD 4, PSA 121.1, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(CC(N)=O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: BCCZLQYGKJAHNX-SATZCXPZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 459.59, ALogP 3.27, HBA 4, HBD 4, PSA 126.89, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(C(N)=O)c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: OIBNJVRCTCTXOL-NXAKCKNPSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 445.57, ALogP 3.34, HBA 4, HBD 4, PSA 126.89, QED 0.42
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(CC(=O)O)c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: CZIMQHOYBSEVQT-AHLSRPLNSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 460.58, ALogP 3.87, HBA 4, HBD 4, PSA 121.1, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(CC(N)=O)c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: ABKXFVWKFAXVFL-AHLSRPLNSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 459.59, ALogP 3.27, HBA 4, HBD 4, PSA 126.89, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(Br)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: DTJLQSIMCTZPDP-KXGBIOHPSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 524.46, ALogP 4.1, HBA 4, HBD 4, PSA 126.89, QED 0.35
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: XALLZNDKDDAFQO-KXGBIOHPSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 480.01, ALogP 3.99, HBA 4, HBD 4, PSA 126.89, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(F)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: GPSHLHZVRVCPHY-KXGBIOHPSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 13390 nM (pChEMBL 4.873000144958496)
Descriptors: MW 463.56, ALogP 3.48, HBA 4, HBD 4, PSA 126.89, QED 0.41
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: QJLDODSSPFOUCS-JIXBSQRZSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 457.58, ALogP 3.7, HBA 5, HBD 5, PSA 138.5, QED 0.29
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: LHBYFFXOUVRTCW-WUZJXDRUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(F)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: IWZOTNVKWURQGU-WUZJXDRUSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 475.57, ALogP 3.84, HBA 5, HBD 5, PSA 138.5, QED 0.28
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccccc3)o2)CC1
InChIKey: GKDIFYSGHKBGCN-BVSLBCMMSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 403.53, ALogP 4.51, HBA 4, HBD 2, PSA 81.15, QED 0.61
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)n[nH]2)CC1
InChIKey: WATXLIITIVMJEL-JBACZVJFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 2217 nM (pChEMBL 5.650000095367432)
Descriptors: MW 403.53, ALogP 3.64, HBA 4, HBD 3, PSA 96.69, QED 0.56
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccccc3)n[nH]2)CC1
InChIKey: OAMKOZSWGNQLBN-RRPUWOKSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 5023 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.54, ALogP 4.24, HBA 3, HBD 3, PSA 83.8, QED 0.55
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nn(-c3ccccc3)c(=O)[nH]2)CC1
InChIKey: IGJXIYYRFSWODZ-ZJOUEHCJSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 419.53, ALogP 2.73, HBA 5, HBD 3, PSA 105.8, QED 0.55
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2c[nH]c(-c3ccccc3)n2)CC1
InChIKey: WYYONAKAKFTFOR-BVSLBCMMSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.54, ALogP 4.24, HBA 3, HBD 3, PSA 83.8, QED 0.55
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VGWZAHYVUANFST-QYZOEREBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 catalytic domain Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.58, ALogP 0.37, HBA 6, HBD 6, PSA 176.64, QED 0.12
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O
InChIKey: CHCWPXOCMTZBSY-VJTSUQJLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 catalytic domain Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 585.68, ALogP 1.98, HBA 6, HBD 6, PSA 179.72, QED 0.09
Compound (SMILES): CC(C)C[C@H](CC(=O)NOC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O
InChIKey: KFGQNXFUJFZCKJ-RDAHNBDFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 707.78, ALogP 3.5, HBA 7, HBD 5, PSA 185.79, QED 0.1
Compound (SMILES): Cc1cc(Nc2cc(S(=O)(=O)c3ccccc3)cc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1
InChIKey: GALDZRYXDQCYKT-WKILWMFISA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLC gamma-1 phosphorylation in human Jurkat T cells after 30 mins
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 427.53, ALogP 3.4, HBA 7, HBD 4, PSA 120, QED 0.48
Compound (SMILES): O=S(=O)(c1ccccc1)c1cc(Nc2cc(C3CCCC3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
InChIKey: DOBZFSQNBHNUFD-WGSAOQKQSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: Inhibition of PLC gamma-1 phosphorylation in human Jurkat T cells after 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.62, ALogP 4.75, HBA 7, HBD 4, PSA 120, QED 0.38
Compound (SMILES): NC(=O)[C@@H]1CC(=O)N[C@H]2CC[C@H](CC2)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UTCGWWMKCUQPIO-YQVBFXFUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain membranes by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 739.87, ALogP 0.64, HBA 8, HBD 8, PSA 234.84, QED 0.14
Compound (SMILES): NC(=O)[C@@H]1CC(=O)N[C@H]2CC[C@@H](CC2)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UTCGWWMKCUQPIO-PAQLIYSFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain membranes by liquid scintillation counting method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 739.87, ALogP 0.64, HBA 8, HBD 8, PSA 234.84, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@H](CC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZNJPNLLIMMTKCN-SNQLSURLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain membranes by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 767.93, ALogP 1.26, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@@H](CC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZNJPNLLIMMTKCN-FBNXWHBBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain membranes by liquid scintillation counting method
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 767.93, ALogP 1.26, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CCCC3)c2n1
InChIKey: RGXQTRUQYBCUAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R expressed in CHO cells
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 413.51, ALogP 4.97, HBA 7, HBD 0, PSA 84.46, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1
InChIKey: YGFQBPYOYXCHSZ-AWEZNQCLSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 381.4, ALogP 4.6, HBA 4, HBD 1, PSA 58.37, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1
InChIKey: BAUZVWBSZFLVIL-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN-55,212-2 from human CB2 receptor expressed in HEK293 cell membranes cells by SPA
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 347.85, ALogP 4.23, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2C2CCOCC2)on1
InChIKey: FWARWBPCFONFSB-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 321.42, ALogP 2.55, HBA 5, HBD 1, PSA 67.6, QED 0.93
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1
InChIKey: GQCPYMUOLFAADB-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.38, ALogP 4.13, HBA 4, HBD 1, PSA 75.44, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccccc3)nn2)CC1
InChIKey: ADUUVPPWHWVJFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 391.52, ALogP 3.42, HBA 6, HBD 0, PSA 46.42, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIKey: KYEDFGNSKLCWNR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of of [125I]-IABN from human D4 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 442.57, ALogP 3.97, HBA 7, HBD 0, PSA 59.31, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIKey: FDCHXWBYCLDODW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of of [125I]-IABN from human D4 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 456.59, ALogP 4.36, HBA 7, HBD 0, PSA 59.31, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIKey: FQRXUQIAZYDCID-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of of [125I]-IABN from human D4 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.62, ALogP 4.76, HBA 7, HBD 0, PSA 46.42, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIKey: XDFFHOCWALNYAJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of of [125I]-IABN from human D4 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.65, ALogP 5.15, HBA 7, HBD 0, PSA 46.42, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIKey: QRCFVXJHTKTGJU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of of [125I]-IABN from human D4 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 487.67, ALogP 5.54, HBA 7, HBD 0, PSA 46.42, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(N(C)C)cc3)nn2)CC1
InChIKey: JGDAHRAXXNLDGS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of of [125I]-IABN from human D4 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.59, ALogP 3.49, HBA 7, HBD 0, PSA 49.66, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIKey: XZONNCQQDNOYMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of of [125I]-IABN from human D4 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.61, ALogP 4.14, HBA 7, HBD 0, PSA 46.42, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIKey: IXQUACGJMOXDCP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of of [125I]-IABN from human D4 receptor expressed in HEK293 cell membranes after 60 mins by filtration binding assay
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.64, ALogP 4.53, HBA 7, HBD 0, PSA 46.42, QED 0.33
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-LSDHHAIUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2cccc(C(F)(F)F)c2)N1
InChIKey: CXRLQBYGPWEWJP-LSDHHAIUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 431.48, ALogP 2.9, HBA 4, HBD 4, PSA 87.3, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VWLQNCBBLLDUFC-HFIQAWKWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 992.19, ALogP -2.55, HBA 14, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WEXUTKCJQHLWGY-PBHNCVLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1006.22
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: FXMNRJABGLZZHG-FRGVEXLJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1008.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LVLKGQVXAXXSJJ-PBHNCVLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1006.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2C[C@H](OC)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HRZSGPFMYGLGMX-AXFZOFTKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1018.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2C[C@H](SC)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QQKYQAUXDYEBPZ-AXFZOFTKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1034.27
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3C[C@@H](O)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: RMZLJLMGQDKPQE-RLXPKYQOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1018.2
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3C[C@@H](OC)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: FHJTUNPAVOIOKG-VGTQXBBOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1032.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DZEVULXVNNNNGX-DACMYBEBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 948.11, ALogP -3.38, HBA 13, HBD 11, PSA 371.3, QED 0.06
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: UAXALIGVPPAHAT-GESINAPRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1022.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CCCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SAROBYGIPHQGGW-WRLGQHNVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1020.25
Compound (SMILES): CCCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: NMHDGUIZZYBIPM-SFKWGLIHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1036.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CCCCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RDXACMZSHYCPJK-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1034.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PEHZFVBAOMWQGJ-WSCPPPQASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1010.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RHMYDRIDVHFDSF-WSCPPPQASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1010.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XHDZGDMJNNYGDX-SJMOYVGOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1042.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZHUJORNLGMGOIX-NIFJBHDKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XISUPLHQRSZXIY-OTQBRQNKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(C)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LNICPCYYCCDASE-OTQBRQNKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OBPIZQPOWAKUBG-STSAMRHRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1060.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(OC)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MHBREDPLUPHLHN-NIFJBHDKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1072.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GSUGDZZJDWYRIA-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1043.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccnc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HYBOKYCZQCAMNF-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1043.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccncc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LXGLNKPNFPYPDN-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1043.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HRLOWUYUFGNHNY-OTQBRQNKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccccn2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JOBPTSBRHGMVFL-SJMOYVGOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1057.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccncc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DJUWRCYKBXNLDA-SJMOYVGOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1057.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HMIDMWUTPHTDKB-WRLGQHNVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human vasopressin V1a expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1048.28
Compound (SMILES): Cl.O=C1CNCC2(CC2)CN1c1ccc(Cl)c(Cl)c1
InChIKey: AZXLOZLZVXIRFJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 285.17, ALogP 2.71, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)N1c2ccc(-c3ccccc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: HXJWEYPXEZZATP-GAJHUEQPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.47, ALogP 5.65, HBA 2, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C#N)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: MGCJPZAHHFJYBA-BXKMTCNYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.48, ALogP 5.52, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: WNXYOMAVTPCODN-BXKMTCNYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.51, ALogP 5.44, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: RZLGXMUFJRNCFA-QMHKHESXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.48, ALogP 5.35, HBA 3, HBD 2, PSA 69.64, QED 0.62
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: RGUSHRDWYLELRG-QMHKHESXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.47, ALogP 6.67, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@H](Nc2ccccc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: KRQNRCGKZXQJBI-BXKMTCNYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.5, ALogP 5.66, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CO)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: LEGSCEIDRZQSRJ-BXKMTCNYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.5, ALogP 5.14, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: XYFBFOQWZFRJRE-RBTNQOKQSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.6, ALogP 5.48, HBA 4, HBD 1, PSA 44.81, QED 0.55
Compound (SMILES): CC(=O)N1c2ccc(-c3cccc(CN4CCCCC4)c3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: VKGQTQLKCFTHGK-PZGXJGMVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.63, ALogP 6.64, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: HHLPOWRWLBEWKR-PZGXJGMVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.63, ALogP 6.64, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](NC=O)C[C@@H]1C
InChIKey: SQABPUFSJZTJLQ-MHECFPHRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.54, ALogP 4.27, HBA 3, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](N)C[C@@H]1C
InChIKey: PUNVKJCIBZPRIL-GAJHUEQPSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (1 to 475 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.53, ALogP 4.48, HBA 3, HBD 1, PSA 49.57, QED 0.86
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@@H](Nc2ccccc2)C[C@H]1C
InChIKey: HHLPOWRWLBEWKR-MNNSJKJDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.63, ALogP 6.64, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2ccc3c(c2)[C@H](Nc2ccc(C(C)(C)C)cc2)C[C@H](C)N3C(C)=O)cc1
InChIKey: LSWFCIPBUIBLDW-UZTOHYMASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.61, ALogP 6.74, HBA 4, HBD 1, PSA 58.64, QED 0.43