lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccs1
InChIKey: XTHFEVLNTGTBKU-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 514.65, ALogP 3.41, HBA 7, HBD 2, PSA 117.7, QED 0.47
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1ncn2-c1c(Cl)cc(OC)cc1OC
InChIKey: ONURHJKRLLGMBV-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.91, ALogP 4.42, HBA 7, HBD 0, PSA 65.3, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1ccccc1
InChIKey: RWJCTDUZULKDFP-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507.63, ALogP 3.95, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): CNCCCCCCCC(=O)Nc1cccc2c1CNC2=O
InChIKey: CQUWEVUYVXXFCU-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 4.519999980926514)
Descriptors: MW 303.41, ALogP 2.43, HBA 3, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): CCCCC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: DVGSADHIMJFYEW-XWGVYQGASA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 515.65, ALogP 3.4, HBA 6, HBD 2, PSA 121.88, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCC1
InChIKey: KAUYVUREAPHUSF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 280.33, ALogP 3.11, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C1CCC1
InChIKey: OVPLBDSXFCRGJY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 264.33, ALogP 3.41, HBA 4, HBD 1, PSA 56.73, QED 0.77
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1
InChIKey: FHQXSRIWVXITSU-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 610.8, ALogP 6.87, HBA 9, HBD 2, PSA 128.81, QED 0.2
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIKey: ABFMQEXOLPYCOH-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 635.8, ALogP 7.47, HBA 9, HBD 2, PSA 133.92, QED 0.23
Compound (SMILES): C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: OGJRANDJFBGNMW-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 562.76, ALogP 4.46, HBA 4, HBD 0, PSA 74.76, QED 0.17
Compound (SMILES): O=C(Nc1cccc2c1ncn2CCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: ZFCJEIBDUNVLPD-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: In vitro inhibition of human Microsomal Triglyceride Transfer Protein, (triglyceride transfer assay)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 712.69, ALogP 9.4, HBA 4, HBD 2, PSA 76.02, QED 0.15
Compound (SMILES): CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: WXNCETJKYPKTDT-RQZCQDPDSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.3, ALogP 2.73, HBA 6, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): COc1cccc(-c2cn(C3CCN(CC(N)=O)C3)c3ncnc(N)c23)c1
InChIKey: SRVDBASMNUCPHD-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 366.43, ALogP 1.42, HBA 7, HBD 2, PSA 112.29, QED 0.71
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)C1
InChIKey: IUHCHNLQYCBXNR-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.44, ALogP 2.11, HBA 8, HBD 1, PSA 95.5, QED 0.68
Compound (SMILES): C[N+](C)(CCCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: KIQUBEVPRJBSFS-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 604.84, ALogP 5.63, HBA 4, HBD 0, PSA 74.76, QED 0.12
Compound (SMILES): NC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: UUEYTEZBJWMVIQ-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 352.4, ALogP 1.12, HBA 7, HBD 3, PSA 123.29, QED 0.65
Compound (SMILES): COC(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)C1
InChIKey: NMCRRFLWJZUPRE-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.41, ALogP 1.81, HBA 8, HBD 2, PSA 106.5, QED 0.68
Compound (SMILES): Cc1cc(OCCCC(=N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: WPUPTTFRFUDBTA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of Thrombin
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 382.87, ALogP 3.51, HBA 5, HBD 2, PSA 102.47, QED 0.31
Compound (SMILES): COCCN(Cc1ccccc1)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: XVAQMBKVKIZPPY-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 495.43, ALogP 5.06, HBA 7, HBD 0, PSA 68.96, QED 0.34
Compound (SMILES): O=C1/C(=C/c2ccsc2)CCc2ccccc21
InChIKey: JCQSAWCIZPUUBS-UKTHLTGXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 240.33, ALogP 3.96, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccnnc2)CCc2ccccc21
InChIKey: LZNWFUMFLATCSO-UKTHLTGXSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.69, HBA 3, HBD 0, PSA 42.85, QED 0.71
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1O.[Na+]
InChIKey: NGLXNUZNBIIFCM-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.21, ALogP 4.53, HBA 3, HBD 4, PSA 102.42, QED 0.39
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1cccc(O)c1.[Na+]
InChIKey: GXNIKFKJQUNOID-FXRZFVDSSA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.21, ALogP 4.53, HBA 3, HBD 4, PSA 102.42, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1ncoc1-c1ccccc1
InChIKey: KUMYFUWSFBVYTN-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 574.68, ALogP 4.61, HBA 7, HBD 2, PSA 130.84, QED 0.32
Compound (SMILES): CNC(=O)[C@H](CCCNC(=O)N1CCOCC1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: KZEKPHQHOHAGJZ-ZYLNGJIFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.62, ALogP -0.07, HBA 7, HBD 6, PSA 169.33, QED 0.12
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.[Na+]
InChIKey: WPXJWLUKAIHLGU-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 390.23, ALogP 4.41, HBA 3, HBD 4, PSA 108.21, QED 0.39
Compound (SMILES): C[N+](C)(CCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: AMHYJYYXMWOKQB-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 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 520.67, ALogP 3.29, HBA 4, HBD 0, PSA 74.76, QED 0.23
Compound (SMILES): O=C1C[C@H](O)CC(CC2c3ccc(F)cc3-c3cc(Cl)cc(Cl)c32)O1
InChIKey: YUWQCFRCQVGNKQ-OPGSHWCFSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Compound was tested in vitro for its ability to inhibit rat liver HMG-CoA reductase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 381.23, ALogP 4.7, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CC(C)(C)ONC(=O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: IFJXWLXWSMULBT-UHFFFAOYSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.41, ALogP 2.8, HBA 6, HBD 5, PSA 111.05, QED 0.4
Compound (SMILES): CCCCCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: ZHIYCKDBZCXAQL-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to human recombinant full length N-terminal Alexa647-NHS labeled cardiac troponin C expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 20 mins by microscale thermophoresis analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.51, ALogP 3.59, HBA 3, HBD 3, PSA 66.48, QED 0.49
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: WLVCRXYEFILQSG-UHFFFAOYSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.42, ALogP 4.79, HBA 6, HBD 4, PSA 99.02, QED 0.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)CCc1ccccc1
InChIKey: GZNVLWNQTMXRBR-QJYIQOTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro binding affinity against Cholecystokinin type B receptor of rat pancreatic acini
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1063.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NC(Cc1ccccc1)Cc1ccccc1
InChIKey: YTBOSCPDDVWIOE-LLDGRJDDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro binding affinity against Cholecystokinin type B receptor of rat pancreatic acini
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1139.34
Compound (SMILES): COCCN(CC1CC1)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: FZPHPVPZFCMSGQ-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 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 459.39, ALogP 4.27, HBA 7, HBD 0, PSA 68.96, QED 0.5
Compound (SMILES): Cc1cc(OCCCCCC(=N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: AVXDUHUHMVBZAQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of Thrombin
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.92, ALogP 4.29, HBA 5, HBD 2, PSA 102.47, QED 0.26
Compound (SMILES): c1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccc2)cc1
InChIKey: BTBQFAQETBWIOC-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 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 522.87, ALogP 7.21, HBA 4, HBD 4, PSA 48.12, QED 0.09
Compound (SMILES): CNCC(=O)Nc1cccc2c1CNC2=O
InChIKey: MVEOFPNPYWHZQM-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 219.24, ALogP 0.09, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): O=C1/C(=C/c2cccnn2)CCc2ccccc21
InChIKey: QPJAJZLWZJXVSQ-ZRDIBKRKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 236.27, ALogP 2.69, HBA 3, HBD 0, PSA 42.85, QED 0.71
Compound (SMILES): CNC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: SJPBXYWXFIQQJH-XHNVNVPESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.62, ALogP 1.42, HBA 7, HBD 6, PSA 166.09, QED 0.13
Compound (SMILES): CNC(=O)[C@H](CCCNS(=O)(=O)N(C)C)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO
InChIKey: JYIVEWZWGSXEIG-NPPFBWRTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.63, ALogP -0.71, HBA 7, HBD 6, PSA 177.17, QED 0.1
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CUGYBEVFMLOOBH-DVNBGNEZSA-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.72, ALogP 7.58, HBA 2, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): C=C1C(COC(C)=O)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIKey: AJHPEZRVZIKSOA-HAWLGTGDSA-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 390.37, ALogP 0.48, HBA 7, HBD 1, PSA 130.94, QED 0.45
Compound (SMILES): O=C(Oc1cccc2ccccc12)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: OWGPFTZCQJRALJ-UHFFFAOYSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.42, ALogP 4.79, HBA 6, HBD 4, PSA 99.02, QED 0.22
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(C#N)cc1
InChIKey: ROPVCKYKOODEDR-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 634.82, ALogP 7.35, HBA 9, HBD 2, PSA 139.71, QED 0.18
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1cccnc1
InChIKey: UVLIQQCFIBVIJV-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 595.78, ALogP 7.29, HBA 8, HBD 1, PSA 102.79, QED 0.26
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccccn1
InChIKey: YWCOIJGWLAKOJQ-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 595.78, ALogP 7.29, HBA 8, HBD 1, PSA 102.79, QED 0.26
Compound (SMILES): O=C([O-])c1cc2c(Cl)cc(Cl)cc2[nH]1.[Na+]
InChIKey: XNFNGCKLXIRZPX-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 230.05, ALogP 3.17, HBA 1, HBD 2, PSA 53.09, QED 0.79
Compound (SMILES): CCCCNS(N)(=O)=O
InChIKey: SYIVDRTWCRQIBC-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 152.22, ALogP -0.42, HBA 2, HBD 2, PSA 72.19, QED 0.54
Compound (SMILES): c1ccc(C2=NCC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: BJWYIHWMKMZYRS-LJQANCHMSA-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 334.47, ALogP 2.62, HBA 4, HBD 1, PSA 30.87, QED 0.93
Compound (SMILES): COc1ccc(Br)cc1C1=NCC[C@H](CN2CCN(c3ccccc3)CC2)N1
InChIKey: RVBVZFLMCDGFOZ-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 443.39, ALogP 3.39, HBA 5, HBD 1, PSA 40.1, QED 0.77
Compound (SMILES): C=C1C(C)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
InChIKey: GEHPKXPFFMXESA-CWRTUWGJSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 1, PSA 104.64, QED 0.64
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)cc1
InChIKey: CTVPMDSEKDRELN-ZEQRLZLVSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 605.6, ALogP 1.68, HBA 9, HBD 6, PSA 219.35, QED 0.14
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1OS(C)(=O)=O
InChIKey: JJZAAPLCXLNMHS-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 548.72, ALogP 6.17, HBA 8, HBD 2, PSA 110.13, QED 0.38
Compound (SMILES): COC1=C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)OC(CCc2ccc(O)cc2)(C(C)C)C1
InChIKey: KBAOMTHUUATJOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 484.66, ALogP 6.63, HBA 6, HBD 2, PSA 75.99, QED 0.43
Compound (SMILES): COc1cccc(-c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIKey: JOEZGPVMIDNCJZ-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 308.39, ALogP 3.8, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): C[N+](C)(CCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: YIFVXJHLGKKJEJ-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 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 534.7, ALogP 3.68, HBA 4, HBD 0, PSA 74.76, QED 0.21
Compound (SMILES): COc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1
InChIKey: BRUSFAZPHIPJRR-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 308.39, ALogP 3.8, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HSPTWXGPKMKONJ-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its inhibitory activity in cortical cholecystokinin type B receptor in guinea pig
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 678.79, ALogP 2.45, HBA 7, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(Cl)c([N+](=O)[O-])c1.[Na+]
InChIKey: LQAJZPKTZJRKAN-VEELZWTKSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.65, ALogP 5.39, HBA 4, HBD 3, PSA 125.33, QED 0.27
Compound (SMILES): COCCN(CCOC)c1ncnc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: CNGSXYJIBIWWGZ-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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 449.35, ALogP 3.2, HBA 8, HBD 0, PSA 78.19, QED 0.5
Compound (SMILES): Cc1scc2c1N(C(=O)CN1CCN(CCCCCCCCCCN)CC1)c1ccccc1NC2=O
InChIKey: VUKZVSLUNFUKDS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibitory constant by the inhibition of [3H]N-methylscopolamine (NMS) binding to m1 receptor of transfected A9L cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 511.74, ALogP 4.98, HBA 6, HBD 2, PSA 81.91, QED 0.39
Compound (SMILES): O=C(O)CCc1c(C(=O)O)nc2cc(Cl)cc(Cl)c2c1O
InChIKey: XYIDXIDDFVADKI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 uM
Measurement: Ki = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 330.12, ALogP 2.96, HBA 4, HBD 3, PSA 107.72, QED 0.8
Compound (SMILES): O=C(O)Cc1c(C(=O)O)nc2ccccc2c1O
InChIKey: VVGZKEZZXQSMDR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 uM
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 247.21, ALogP 1.27, HBA 4, HBD 3, PSA 107.72, QED 0.75
Compound (SMILES): CCN(CC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: HMHTWDJYLCCPRJ-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 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.33, ALogP 4.25, HBA 6, HBD 0, PSA 59.73, QED 0.64
Compound (SMILES): Cc1nc(N(CCO)CCO)c2nnn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: KWYGJNOSBZLSIX-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 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 435.33, ALogP 2.2, HBA 8, HBD 2, PSA 100.19, QED 0.59
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1ncn2-c1c(C)cc(C)cc1C
InChIKey: CECFPCLEZBZLIT-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 351.5, ALogP 4.68, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1ncn2-c1c(C)cc(C)cc1C
InChIKey: LCDJNUSJTSYHTR-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 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.5, ALogP 3.15, HBA 7, HBD 0, PSA 65.3, QED 0.6
Compound (SMILES): COCCCN(CCOC)c1nc(C)nc2c1ncn2-c1c(Cl)cc(OC)cc1OC
InChIKey: NGTQGJQTVUJPJE-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 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 449.94, ALogP 3.28, HBA 9, HBD 0, PSA 83.76, QED 0.41
Compound (SMILES): CCC(COC)N(C)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: ITXJKAINERXQNZ-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 447.38, ALogP 4.27, HBA 7, HBD 0, PSA 68.96, QED 0.54
Compound (SMILES): 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)cc1.O=C(O)C(F)(F)F
InChIKey: LYBPZNWAAGWRMD-RFPXDPOKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 595.61, ALogP 2.07, HBA 9, HBD 6, PSA 219.35, QED 0.15
Compound (SMILES): CCC(=O)C1C(c2ccc(I)c(Cl)c2)CC2CCC1N2C
InChIKey: RDOXVARXZHCHTF-UHFFFAOYSA-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 = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 417.72, ALogP 4.49, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=c1c(Cl)c(-c2nn[nH]n2)oc2ccccc12
InChIKey: LPKGQHBYVFYNTI-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 248.63, ALogP 1.63, HBA 5, HBD 1, PSA 84.67, QED 0.71
Compound (SMILES): O=C(CN1CCc2ccccc2C1)Nc1cccc2c1CNC2=O
InChIKey: PQOODJIIJNEZBS-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 4.519999980926514)
Descriptors: MW 321.38, ALogP 1.93, HBA 3, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): O=C1N=Cc2ccccc21
InChIKey: XTBAPWCYTNCZTO-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 4.519999980926514)
Descriptors: MW 131.13, ALogP 1.26, HBA 1, HBD 0, PSA 29.43, QED 0.52
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O
InChIKey: DDFLFKTXUWPNMV-VZZOBAOTSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 537.54, ALogP -1.95, HBA 12, HBD 5, PSA 201.06, QED 0.24
Compound (SMILES): Nc1cccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)c1.[Na+]
InChIKey: IUSJDOBVAHZHGA-FXRZFVDSSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.23, ALogP 4.41, HBA 3, HBD 4, PSA 108.21, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(O)c1)cn2C1CCCC1
InChIKey: BLYRPGBSIKAIAU-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 = 1 nM (pChEMBL 9)
Descriptors: MW 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(O)cc1)cn2C1CCCC1
InChIKey: PXGNDOOTUBVRMA-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 294.36, ALogP 3.5, HBA 5, HBD 2, PSA 76.96, QED 0.76
Compound (SMILES): CCC(=O)C1C(c2ccc(-c3cccn3C)cc2)CC2CCC1N2C/C=C/I
InChIKey: ZOWRKNBGNIPNFB-WLRTZDKTSA-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 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 488.41, ALogP 5.56, HBA 3, HBD 0, PSA 25.24, QED 0.5
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc([N+](=O)[O-])cc1.[Na+]
InChIKey: QPRZDFNMWHQFPM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 420.21, ALogP 4.73, HBA 4, HBD 3, PSA 125.33, QED 0.31
Compound (SMILES): C[C@H]1C2Cc3cc4c(cc3[C@@]1(C)CCN2CC1CC1)[nH]c1ccccc14
InChIKey: KOODECODLWKEAK-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.5, ALogP 5.26, HBA 1, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3cc4cc[nH]c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FNKKDOCWGPFFMB-RIHNOLBDSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 294.44, ALogP 4.1, HBA 1, HBD 1, PSA 19.03, QED 0.88
Compound (SMILES): CCCCN(CC)c1ncnc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: GCLLAKWIGDUDSS-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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 417.36, ALogP 4.72, HBA 6, HBD 0, PSA 59.73, QED 0.56
Compound (SMILES): O=C(OCc1ccccc1)c1cc(=O)c2ccc(O)cc2o1
InChIKey: NUYRHCGZMCNGBW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase (RLAR).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 296.28, ALogP 2.86, HBA 5, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c3)ccc2n1.O=C(O)C(F)(F)F
InChIKey: PGNLNOVZZMPIDB-NSLUPJTDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 599.57, ALogP 1.82, HBA 9, HBD 6, PSA 219.35, QED 0.16
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)ccc2n1.O=C(O)C(F)(F)F
InChIKey: XXZQBSDYTRLNQL-NSLUPJTDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 581.58, ALogP 1.68, HBA 9, HBD 6, PSA 219.35, QED 0.16
Compound (SMILES): NC(=O)c1cccc(NC(=O)CCC(=O)NCC2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: PKTGDJMIZWHIGQ-XDLFXBRMSA-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 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 484.47, ALogP -1.34, HBA 11, HBD 6, PSA 220.6, QED 0.22
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccs1
InChIKey: PVVRVBOTTLOKPO-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 599.84, ALogP 7.99, HBA 7, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: LZHGCJLCKSBXHL-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 618.82, ALogP 7.8, HBA 7, HBD 2, PSA 116.49, QED 0.25
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C#N)c1
InChIKey: DACRHJBQVLQXCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against HIV protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 618.82, ALogP 7.8, HBA 7, HBD 2, PSA 116.49, QED 0.25
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(I)cc1)N2
InChIKey: XSCLLXQHZKNMDH-UHFFFAOYSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 369.25, ALogP 3.49, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: AZGRMFZGDXICGC-DQEYMECFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 619.63, ALogP 2.07, HBA 9, HBD 6, PSA 219.35, QED 0.13
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c3)c(C)cc2n1.O=C(O)C(F)(F)F
InChIKey: JGPSRGILKMSMTQ-NSLUPJTDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of Thymidylate synthase activity in L1210 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 613.6, ALogP 2.13, HBA 9, HBD 6, PSA 219.35, QED 0.15
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: DUOINMAEZBCFIG-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.56, ALogP 4.37, HBA 6, HBD 0, PSA 52.41, QED 0.55
Compound (SMILES): Cc1cc(C)c(-n2c(C)c(C)c3c(N4CCOCC4)nc(C)nc32)c(C)c1
InChIKey: SDVZUFDPOLTVRN-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 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.49, ALogP 4.11, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1N(C)C
InChIKey: YQVKGBQHNVZCFM-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 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 494.39, ALogP 2.46, HBA 10, HBD 0, PSA 90.66, QED 0.42
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1c(Br)cc(OC)cc1OC
InChIKey: YQGHYHRNHBZEED-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 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.35, ALogP 2.4, HBA 10, HBD 0, PSA 96.65, QED 0.43
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: CMMMTJCZUUSEPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for binding affinity against protease
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 661.81, ALogP 8.95, HBA 6, HBD 2, PSA 92.7, QED 0.24
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(O)cc1.[Na+]
InChIKey: CLCCEIRVKDAGSR-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.21, ALogP 4.53, HBA 3, HBD 4, PSA 102.42, QED 0.39
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(Nc2ccccc2)cc1.[Na+]
InChIKey: WVHDJGKZOYWLQN-ASTDGNLGSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.32, ALogP 6.57, HBA 3, HBD 4, PSA 94.22, QED 0.24
Compound (SMILES): COc1ccc(CC(CO)n2cc(-c3cccc(O)c3)c3c(N)ncnc32)cc1
InChIKey: RLICCWOKSVSSOF-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.44, ALogP 3.17, HBA 7, HBD 3, PSA 106.42, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.[Na+]
InChIKey: HPSWRDLKZQCCMD-FXRZFVDSSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.2, ALogP 4.53, HBA 3, HBD 2, PSA 79.39, QED 0.63
Compound (SMILES): COCCN(CCO)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: ZVNZDEPWKMSKGI-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 449.35, ALogP 2.85, HBA 8, HBD 1, PSA 89.19, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C1=NCCO1
InChIKey: VRPSNECULJISJO-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 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 500.6, ALogP 2.07, HBA 7, HBD 2, PSA 126.4, QED 0.51
Compound (SMILES): CCCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: DKFOZDMJEAPJFB-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 431.38, ALogP 5.4, HBA 6, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CCC(CC)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: RBEYRVOSQXMBNK-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 417.36, ALogP 5.01, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nccn1C
InChIKey: RMTNLSUJPMQRAE-FKBYEOEOSA-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 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 511.62, ALogP 2.69, HBA 7, HBD 2, PSA 122.63, QED 0.47
Compound (SMILES): O=C(O)c1ccc2nc3cc(O)ccc3c(=O)n2c1
InChIKey: UXWVQJJCKMIRCB-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.22, ALogP 1.25, HBA 5, HBD 2, PSA 91.9, QED 0.64
Compound (SMILES): CCOc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1.[Na+]
InChIKey: KQAVOSLDEDZINC-USRGLUTNSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.26, ALogP 5.22, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): CN(C)c1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1.[Na+]
InChIKey: FQAWDPTWJMHBMJ-USRGLUTNSA-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 418.28, ALogP 4.89, HBA 3, HBD 3, PSA 85.43, QED 0.52