lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cn(C3CC(CO)C3)c3ncnc(N)c23)c1
InChIKey: CAHQAXRCSXNZRF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 324.38, ALogP 2.63, HBA 6, HBD 2, PSA 86.19, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CC(O)C1
InChIKey: PTOVCSIEMQUGPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 280.33, ALogP 2.38, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCC(O)C1
InChIKey: VISDQUKQUGPQNV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 294.36, ALogP 2.77, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCC1
InChIKey: ZUMNLSFJINJANM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 280.33, ALogP 3.11, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CC=CCC3=O)CC[C@]12C
InChIKey: CLLFOYLEKLQVNI-VHHOZFFRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 416.65, ALogP 6.91, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(/C=C(/C)I)cc1)N2
InChIKey: FMZWUJWDVRSFBN-BENRWUELSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 409.31, ALogP 4.69, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)c(C)c1.[Na+]
InChIKey: GEKSLKRKBBWPGP-CVDVRWGVSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.26, ALogP 5.14, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: TUOIPNGYLGXOJR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 430.39, ALogP 5.64, HBA 5, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): Cc1nc(NC2CCCC2)c2nnn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: BETGKGGLSMONOG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.34, ALogP 4.76, HBA 6, HBD 1, PSA 68.52, QED 0.67
Compound (SMILES): CCCC(CCC)Nc1nc(C)nc2c1nnn2-c1ccc(Br)cc1Br
InChIKey: FMUGNCSNUDORFS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 482.22, ALogP 5.42, HBA 6, HBD 1, PSA 68.52, QED 0.49
Compound (SMILES): Cc1cc(OCc2ccc(C(=N)N)cc2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: GIGFMFHIEVBJAV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of Thrombin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 430.91, ALogP 4.28, HBA 5, HBD 2, PSA 102.47, QED 0.33
Compound (SMILES): COCC(Cc1ccccc1)Nc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: PVSGGRGRZXFBNS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 416.53, ALogP 4.11, HBA 7, HBD 1, PSA 77.75, QED 0.49
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YXTIUUVICVMNIF-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 467.49, ALogP 2.9, HBA 7, HBD 4, PSA 140.29, QED 0.36
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1.[Na+]
InChIKey: CKGHQUXHRYLLOZ-IPZCTEOASA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 393.2, ALogP 4.96, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): CCOC(=O)C(=O)Nc1cc([N+](=O)[O-])cc(C(=O)O)c1O
InChIKey: USQZSSSTHDORLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase in 30 -70% (NH4)2SO4.
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 298.21, ALogP 0.5, HBA 7, HBD 3, PSA 156.07, QED 0.24
Compound (SMILES): O=C1C[C@@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro Binding affinity towards dopamine D1 receptor using bovine striatal membrane preparations and antagonist [3H]-SCH- 23390
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): CC(=O)OC1CC[C@](C)([C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]3[C@@H]2CC(=O)O)C(=O)C1
InChIKey: GFTWFYLFSOGAEP-GQTRIWECSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 476.7, ALogP 6.67, HBA 4, HBD 1, PSA 80.67, QED 0.38
Compound (SMILES): O=C1C[C@H](CN2CCN(c3ccccc3)CC2)N=C(c2ccccc2)N1
InChIKey: DKXYPAWNMBQJBN-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro Binding affinity towards dopamine D1 receptor using bovine striatal membrane preparations and antagonist [3H]-SCH- 23390
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.45, ALogP 2.14, HBA 4, HBD 1, PSA 47.94, QED 0.92
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(/C=C/I)cc1)N2
InChIKey: ZSIIPJGEQMLBAQ-MDZDMXLPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 395.28, ALogP 4.3, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCN(CC)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: LRRZXSQPMGQMNI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 402.34, ALogP 4.86, HBA 5, HBD 0, PSA 46.84, QED 0.61
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2CC1O
InChIKey: ZAAHWJMMDZYDIP-STNXSNPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 575.79, ALogP 4.17, HBA 5, HBD 4, PSA 101.9, QED 0.36
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: NVNLCWUDSURWQS-GQWBRKQSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 284.4, ALogP 2.84, HBA 3, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): CCCC(CCC)Nc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: MGRCDMXDKKALGC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.51, ALogP 4.82, HBA 6, HBD 1, PSA 68.52, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1
InChIKey: GSESSLUFFYEVQL-QHCPKHFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 495.55, ALogP 3.24, HBA 7, HBD 3, PSA 131.5, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1cc2ccccc2o1
InChIKey: SMBPZLWPLFCGIZ-YGPDHOBYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 547.65, ALogP 4.7, HBA 6, HBD 2, PSA 117.95, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2n1C
InChIKey: SEHMFEUDEDXIBO-GSDHBNRESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 561.68, ALogP 3.84, HBA 7, HBD 2, PSA 122.63, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2[nH]1
InChIKey: CYJCCCWVTIDEKO-SDHOMARFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 547.66, ALogP 3.83, HBA 6, HBD 3, PSA 133.49, QED 0.33
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(C(=O)O)cc1.[Na+]
InChIKey: NQJGNTOLEZAMFZ-IPZCTEOASA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 419.22, ALogP 4.52, HBA 3, HBD 4, PSA 119.49, QED 0.45
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro Binding affinity towards dopamine D1 receptor using bovine striatal membrane preparations and antagonist [3H]-SCH- 23390
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CNC(=O)CCC(=O)Nc2cccc(-c3ccccc3)c2)[C@@H](O)[C@H]1O
InChIKey: QHCUIBUVKBIGDS-QWVKIUGCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 517.55, ALogP 1.23, HBA 10, HBD 5, PSA 177.51, QED 0.23
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1
InChIKey: SNWDYAOJLGWYOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 628.78, ALogP 7.74, HBA 8, HBD 2, PSA 110.13, QED 0.23
Compound (SMILES): COOC(=O)c1cc2ccc(O)c(O)c2cn1
InChIKey: HNFYEPTULOWGRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.19, ALogP 1.36, HBA 6, HBD 2, PSA 88.88, QED 0.46
Compound (SMILES): COOC(=O)c1cc2cc(O)c(O)cc2cn1
InChIKey: WZQKBIHZCQSMLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 235.19, ALogP 1.36, HBA 6, HBD 2, PSA 88.88, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KUSKLLYLEMXVPL-QXUYBEEESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 440.54, ALogP 2.65, HBA 5, HBD 4, PSA 107.89, QED 0.53
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C(\NC(C)=O)C(=O)OC)cccc3nc2-1
InChIKey: SHHXACDDXKAGJA-FMKXQDAKSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 489.48, ALogP 1.73, HBA 9, HBD 2, PSA 136.82, QED 0.33
Compound (SMILES): CCCC(CN(C)C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: YVUXOPDXAAKCAJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 460.42, ALogP 4.55, HBA 7, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: FVOBWOKIKIDXMP-FHWLQOOXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase was determined
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 499.53, ALogP 3.2, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)C(C)C
InChIKey: GCMAQTFFEHYZIW-AABGKKOBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 431.53, ALogP 2.27, HBA 5, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21
InChIKey: XTXBUODVIMEKHF-QHCPKHFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 493.53, ALogP 2.86, HBA 7, HBD 3, PSA 131.5, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1ncco1
InChIKey: ALJSOFULNYQGDQ-ACRUOGEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 498.58, ALogP 2.94, HBA 7, HBD 2, PSA 130.84, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2s1
InChIKey: CRBPOVQLGBBSBX-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 564.71, ALogP 4.56, HBA 7, HBD 2, PSA 117.7, QED 0.35
Compound (SMILES): CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: FLNLXVGYUHQBAT-ACRUOGEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.56, ALogP 2.66, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): CCOc1cccnc1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: UITIFVDLXVVARC-HVCNVCAESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 552.67, ALogP 3.75, HBA 7, HBD 2, PSA 126.93, QED 0.38
Compound (SMILES): COOC(=O)c1ccc2c(O)c(O)ccc2c1
InChIKey: NOXGNAVUUNFWCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase (HIV-1-IN)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 234.21, ALogP 1.97, HBA 5, HBD 2, PSA 75.99, QED 0.47
Compound (SMILES): O=C1c2ccccc2C(=O)N1CO/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: HAHBKBPXAJTYTR-WBFMKILXSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 604.62, ALogP 2.56, HBA 8, HBD 0, PSA 125.7, QED 0.11
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1c(C)cc(C)nc1C
InChIKey: RXHRJWRPKHOYIX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.47, ALogP 3.47, HBA 7, HBD 0, PSA 72.62, QED 0.68
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
InChIKey: VZWJOVOTZMYUPT-KGQXAQPSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 651.65, ALogP 2.52, HBA 9, HBD 6, PSA 219.35, QED 0.12
Compound (SMILES): CCCCN(CCCC)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: ZXULRPAUWYMCMT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 458.45, ALogP 6.42, HBA 5, HBD 0, PSA 46.84, QED 0.37
Compound (SMILES): CCN(CCN(C)C)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: FQYBIKNWBCYFQI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 2665 nM (pChEMBL 5.570000171661377)
Descriptors: MW 445.41, ALogP 4.4, HBA 6, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): CCN(CCOC)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: WNMLXTWYWYINRQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 432.37, ALogP 4.48, HBA 6, HBD 0, PSA 56.07, QED 0.55
Compound (SMILES): CCCCc1nc2c(N(CC)CCCC)nc(C)nc2n1-c1c(Cl)cc(OC)cc1OC
InChIKey: GWRKXUBPHDIBJP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 460.02, ALogP 5.76, HBA 7, HBD 0, PSA 65.3, QED 0.36
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nc(C)n2-c1c(Cl)cc(OC)cc1OC
InChIKey: KPNYSGAVVUSZPQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 417.94, ALogP 4.73, HBA 7, HBD 0, PSA 65.3, QED 0.53
Compound (SMILES): CCN(c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(COC)COC
InChIKey: MLMFWVRNXMXAAO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 477.41, ALogP 3.89, HBA 8, HBD 0, PSA 78.19, QED 0.46
Compound (SMILES): COCC(COC)N(C)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: TVYYVEZCJNMDTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 463.38, ALogP 3.5, HBA 8, HBD 0, PSA 78.19, QED 0.51
Compound (SMILES): C[N+](C)(CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: SICPQHXHLWHIED-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 576.78, ALogP 4.85, HBA 4, HBD 0, PSA 74.76, QED 0.15
Compound (SMILES): COCC(COC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: CLSCVCVRBTWJGR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 449.35, ALogP 3.48, HBA 8, HBD 1, PSA 86.98, QED 0.56
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1cccc2c1CNC2=O
InChIKey: YNLCXACGNWLNAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 306.32, ALogP 1.92, HBA 4, HBD 2, PSA 76.02, QED 0.78
Compound (SMILES): O=C(CN1CCOCC1)Nc1cccc2c1CNC2=O
InChIKey: RSDQEQATNYKAPW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Tested for inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) in mouse using Cell protection assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 275.31, ALogP 0.2, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): N#C[C@@H](N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: OFCZEANXRKXUFP-GMQQYTKMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 3.58, HBA 5, HBD 4, PSA 133.03, QED 0.25
Compound (SMILES): N#C[C@H](N[C@@H](Cc1ccccc1)C(N)=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
InChIKey: OFCZEANXRKXUFP-QKDODKLFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat pancreas membrane Cholecystokinin type A receptor
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 495.58, ALogP 3.58, HBA 5, HBD 4, PSA 133.03, QED 0.25
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=C/C(N)=O)cccc3nc2-1
InChIKey: XAJPAHVOFGXQGH-YQTDCCHMSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 417.42, ALogP 1.58, HBA 7, HBD 2, PSA 124.51, QED 0.39
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(/C=C/C(=O)OC)ccc3nc2-1
InChIKey: HBVRISWIWYPDJL-COIATFDQSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.43, ALogP 2.27, HBA 8, HBD 1, PSA 107.72, QED 0.39
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CC(NC(C)=O)C(=O)OC)cccc3nc2-1
InChIKey: SGNICQGUYUAELS-GHZUAHJPSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit 50% relaxation of 250 ng of SV40 DNA obtained with 0.5 I.U topoisomerase I at 37 degrees C for 30 min
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.5, ALogP 1.3, HBA 9, HBD 2, PSA 136.82, QED 0.4
Compound (SMILES): CN1C(=O)CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: CKMKGWKPWCPHGE-NNLPBFSBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.49, ALogP 3.6, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CN1C(=O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: LSTYNRPPTUJOBK-MXRZLSGWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 317.47, ALogP 3.52, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): C/C(=C/C/C=C\C#N)[C@H]1CC[C@]2(C)[C@@H](C(C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIKey: LCJOGGZGFJJACV-FYMOESNZSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 413.65, ALogP 7.4, HBA 2, HBD 1, PSA 61.09, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCc1ccccc1)C(C)C
InChIKey: PHUAMFFLDHJTGD-GSDHBNRESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 614.69, ALogP 3.59, HBA 6, HBD 3, PSA 133.91, QED 0.3
Compound (SMILES): CC(C)N(C(=O)[C@@H]1C[C@@H]2CCC3C4CCC(=O)N(C)[C@@]4(C)CCC3[C@@]2(C)C1)C(C)C
InChIKey: VMAUAPIAAHKASV-ILADGPPKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.65, ALogP 5.11, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=S)SCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ICRFAHPLBWEPSD-GGYQXMIJSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 522.86, ALogP 8.6, HBA 4, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CCC(COC)Nc1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: NCQJZAUUDASTMD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 354.46, ALogP 3.28, HBA 7, HBD 1, PSA 77.75, QED 0.73
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIKey: DJFFPOVRKTXBHV-BKYMLMSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIKey: DQKXDKCNNDHSMJ-VNYPPZAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 360.55, ALogP 5.67, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(Cl)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: TZQRWOINOMYXDT-VHWFRIBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.96, ALogP 6.02, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nnnn1C
InChIKey: XKOQWENADWOZLT-UFYCRDLUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.6, ALogP 1.48, HBA 9, HBD 2, PSA 148.41, QED 0.45
Compound (SMILES): O=C(O)Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: HALDKWJFVXYDPX-LZYBPNLTSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 287.27, ALogP 2.18, HBA 5, HBD 4, PSA 110.35, QED 0.51
Compound (SMILES): CSC(SC)=C1C(C)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIKey: RAQAYGJXJSAEHK-PPHQSLTASA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 424.53, ALogP 2.32, HBA 7, HBD 1, PSA 104.64, QED 0.58
Compound (SMILES): C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
InChIKey: WMVDJPIOHSAUFT-ITNPDYSASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 637.62, ALogP 2.13, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c1.O=C(O)C(F)(F)F
InChIKey: PKZKCBMKOGMLMO-ITNPDYSASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 623.59, ALogP 1.82, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WUVGYWHYLYAAPX-LJTXTEAOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.57, ALogP 1.84, HBA 8, HBD 5, PSA 182.05, QED 0.21
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1c(C)cc(C)nc1C
InChIKey: WTZOULKIRALZAD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 385.47, ALogP 1.94, HBA 9, HBD 0, PSA 91.08, QED 0.58
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: GEROMDBSAVDGON-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 352.49, ALogP 4.07, HBA 6, HBD 0, PSA 59.73, QED 0.67
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C
InChIKey: MVTQQYLVQMUYMS-VHHOZFFRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 416.65, ALogP 6.91, HBA 2, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@@](C)(CC/C=C\C#N)[C@H]3CC[C@]12C
InChIKey: PIKMPFHAGPWQAM-NIPDPKGRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 413.65, ALogP 7.07, HBA 3, HBD 0, PSA 50.09, QED 0.32
Compound (SMILES): CCN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: BCAXXUAMVUQADK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.47, ALogP 2.41, HBA 7, HBD 4, PSA 152.95, QED 0.36
Compound (SMILES): O=C(O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.[Na+]
InChIKey: ZSGVIMZSFBEXTC-TYYBGVCCSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.1, ALogP 3.27, HBA 2, HBD 3, PSA 90.39, QED 0.76
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(Cl)c(Cl)c4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: DQCFFESGZOYPIK-BERSIMOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 415.41, ALogP 6.67, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)NC(Cc2ccccc2)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: UJKLTVIUCLCNKQ-MKSHZDIXSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 623.67, ALogP 3.06, HBA 8, HBD 5, PSA 182.05, QED 0.13
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](C)C(=O)O)C(=O)O)cc1
InChIKey: KWTPVLRPVDASNH-HJPURHCSSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.57, ALogP 1.84, HBA 8, HBD 5, PSA 182.05, QED 0.21
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(=O)O)cc1
InChIKey: FKYIVZFRSYLENF-VMPREFPWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 623.67, ALogP 3.06, HBA 8, HBD 5, PSA 182.05, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1
InChIKey: HCOILVMPQWKLPU-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.52, ALogP 3.21, HBA 7, HBD 4, PSA 140.29, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nnn(C)n1
InChIKey: LTTILUDBRSPNAQ-UFYCRDLUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 513.6, ALogP 1.48, HBA 9, HBD 2, PSA 148.41, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1cccs1
InChIKey: VSKWRERQCRJUIU-PMVMPFDFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 513.66, ALogP 4.01, HBA 6, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(N(C)C)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MUBKMIVBISNFDP-XLXODUMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.59, ALogP 5.43, HBA 3, HBD 1, PSA 18.51, QED 0.74
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(C(F)(F)F)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CKJUZFCBVAZGEM-VHWFRIBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.51, ALogP 6.38, HBA 2, HBD 1, PSA 15.27, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: FPVZBTVLTPLRDX-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for the inhibition of [3H]pCCK-8 to Cholecystokinin type B receptor in guinea pig brain
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 762.86, ALogP 3.66, HBA 7, HBD 7, PSA 221.81, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: CJFQPYCJUAHRBQ-BSRABYNYSA-M
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for the inhibition of [3H]pCCK-8 to Cholecystokinin type B receptor in guinea pig brain
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 992.12, ALogP 0.59, HBA 12, HBD 11, PSA 360.4, QED 0.03
Compound (SMILES): C[C@H]1C2Cc3ccc(NCc4ccc(Cl)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: JIFZQSNBCYYAEQ-BKYMLMSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 394.99, ALogP 5.89, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): C=CCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: SIIMUVGIECSKEQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 479.49, ALogP 2.16, HBA 8, HBD 5, PSA 178.97, QED 0.26
Compound (SMILES): CN(Cc1ccc2ncnc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: UZZGFTFRTUNGAL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 438.44, ALogP 2.02, HBA 7, HBD 4, PSA 152.95, QED 0.39
Compound (SMILES): O=C(CCc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.[Na+]
InChIKey: RYOZZWVEELGVCN-UHFFFAOYSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.23, ALogP 4.74, HBA 2, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): NS(=O)(=O)NC1CCCCC1
InChIKey: MZIKAPAKGSYEIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 178.26, ALogP 0.11, HBA 2, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HKBVCGJVIFGBEX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 381.44, ALogP 2.2, HBA 8, HBD 2, PSA 106.5, QED 0.67
Compound (SMILES): CCc1cccc(CC)c1-n1c(=O)[nH]c2ccccc2c1=O
InChIKey: HJBJGSGWHRZAFR-UHFFFAOYSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Puromycin sensitive aminopeptidase inhibitory activity by the use of L-Ala AMC with MOLT-4
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 294.35, ALogP 2.8, HBA 3, HBD 1, PSA 54.86, QED 0.81
Compound (SMILES): c1ccc(C2=NCC[C@@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro Binding affinity towards dopamine D1 receptor using bovine striatal membrane preparations and antagonist [3H]-SCH- 23390
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)c1ccccc1
InChIKey: RYNRWNJFDSYFLB-TUCRWICHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for the inhibition of [3H]pCCK-8 to Cholecystokinin type B receptor in guinea pig brain
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 748.84, ALogP 3.79, HBA 7, HBD 7, PSA 221.81, QED 0.08
Compound (SMILES): CCOCC(COCC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: UWTVHPBHPJTZDD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.39, ALogP 4.23, HBA 8, HBD 0, PSA 84.18, QED 0.43
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(N(C)C)cc1Br
InChIKey: VSOGSYHXOQTYHH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 464.37, ALogP 2.45, HBA 9, HBD 0, PSA 81.43, QED 0.48
Compound (SMILES): O=C(O)CCc1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.[Na+]
InChIKey: ZYCHDPIXZZBFJA-UHFFFAOYSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.11, ALogP 3.19, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): c1coc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccco2)c1
InChIKey: SIPOMVHLUHHZEN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 502.79, ALogP 6.39, HBA 6, HBD 4, PSA 74.4, QED 0.11