lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): COc1cc(OC)nc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)n1
InChIKey: DMDOZLAWJSQBRQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.53, ALogP 4.16, HBA 6, HBD 1, PSA 90.41, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-RNFDAIKLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-ORZSEXNPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): Nc1ccc(C2CC(=O)NC2=O)cc1
InChIKey: AFLGSUFOCCZEEZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against Androstenedione at 0.25 uM (Km=55 nM)
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 190.2, ALogP 0.4, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-VCHBTMOCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: OCMQSLHFQZYSMB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki > 3030 nM (pChEMBL 5.519000053405762)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: UWQRPHYOWRTLLO-FBHFSLSBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 456.54, ALogP -2.13, HBA 8, HBD 7, PSA 218.98, QED 0.12
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: LILUJJCOIBEHSU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.42, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: UWQRPHYOWRTLLO-ZROIDTBISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 456.54, ALogP -2.13, HBA 8, HBD 7, PSA 218.98, QED 0.12
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Oc3ncccc32)CC1
InChIKey: XFCSELOAQOHEHG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 294.36, ALogP 2.51, HBA 5, HBD 0, PSA 40.96, QED 0.75
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Sc3ccc(Cl)cc32)CC1
InChIKey: VICVODAUYHWJHA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 344.87, ALogP 3.53, HBA 5, HBD 0, PSA 31.73, QED 0.73
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DVQGHYMQIXFLEX-KOOJSXSQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP -0.95, HBA 7, HBD 7, PSA 196.12, QED 0.18
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1C
InChIKey: VYJSEMNZGPEKAE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 351.45, ALogP 2.96, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: ZNVJBKVJJHNRRV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccccc4)CC3)ccc2N1
InChIKey: CDXSZIGVTVIYPC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 323.4, ALogP 2.34, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): CN1CCN(C2=Nc3cccnc3Oc3ccc(Cl)cc32)CC1
InChIKey: CMKNDZODKSREHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 328.8, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.74
Compound (SMILES): CCCCCCc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1O
InChIKey: XEIIETAXJGZDQU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 355.44, ALogP 4.04, HBA 4, HBD 4, PSA 108.43, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DVQGHYMQIXFLEX-FPNDJTSKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP -0.95, HBA 7, HBD 7, PSA 196.12, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DVQGHYMQIXFLEX-GZPNUTHRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.47, ALogP -0.95, HBA 7, HBD 7, PSA 196.12, QED 0.18
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(Cl)c(Cl)c1)C3
InChIKey: CIMZNQGMRUUJFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human Dihydrofolate reductase
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 375.26, ALogP 3.05, HBA 6, HBD 2, PSA 93.95, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)noc1NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C)cc1
InChIKey: ALXWPYNATJEFMB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 442.54, ALogP 4.83, HBA 6, HBD 1, PSA 98.5, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)c1[N+](=O)[O-]
InChIKey: NRDNRKCJYHXRNQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 415.47, ALogP 4.56, HBA 6, HBD 1, PSA 115.34, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: KOIOXZPPAMBEIL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.42, ALogP 4.07, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(Cl)c1
InChIKey: NFFDUBFVBHVZQY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.85, ALogP 3.04, HBA 5, HBD 2, PSA 111.62, QED 0.43
Compound (SMILES): c1cc2c(cc1OCCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FETCHTUKZYXAPU-DODYBPFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 677.03, ALogP 9.64, HBA 4, HBD 0, PSA 24.94, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCCCCN1CC[C@]24CCCC[C@H]2[C@H]1Cc1ccc(O)cc14)CC3
InChIKey: VPHSDAYKTKNSSR-VMRXFDFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against Opioid receptor delta 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]naltrindole radioligand
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 568.85, ALogP 7.48, HBA 4, HBD 2, PSA 46.94, QED 0.34
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(O)ccc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: GTYWANZAOHNPBK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 400.5, ALogP 4.66, HBA 5, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): Cc1cccc(-c2ccc(CC(C)C)cc2)c1S(=O)(=O)Nc1onc(C)c1C
InChIKey: YLQYGISCNNGCAI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 398.53, ALogP 5.27, HBA 4, HBD 1, PSA 72.2, QED 0.61
Compound (SMILES): Cc1ccc(C(C)C)c(OC(=O)c2ccc(NC(=N)N)cc2)c1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ZTHIWFDKAXMGCA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.39, ALogP 3.64, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): C=CCc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)c(OC)c1
InChIKey: PLAZRHIWSZYQOZ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human trypsin and the control activity being 7.3 umol/min/mg
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 325.37, ALogP 2.95, HBA 4, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): CS(=O)(=O)NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WMWXMWABKUQJNC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 545.52, ALogP 1.76, HBA 10, HBD 6, PSA 207.76, QED 0.16
Compound (SMILES): O=C(OC[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-LJQANCHMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): O=c1cc[nH]c(=S)[nH]1
InChIKey: ZEMGGZBWXRYJHK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 128.16, ALogP 0.43, HBA 2, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DVQGHYMQIXFLEX-KIXCIYMXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 421.47, ALogP -0.95, HBA 7, HBD 7, PSA 196.12, QED 0.18
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1Cc1ccccc1
InChIKey: YYQONSDMTKAAED-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.53, ALogP 3.97, HBA 5, HBD 2, PSA 111.62, QED 0.27
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BHLXTPHDSZUFHR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.4, ALogP 2.38, HBA 5, HBD 2, PSA 111.62, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(OC)c2C)c(OC)c1C
InChIKey: RGQMYNJWEBXVBB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: In vitro inhibition of human recombinant secretory Phospholipase A2 (group II).
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1135.2
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: CHPZSVIXPWGKFQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at Dopamine receptor D3 in CHO cells by radioligand displacement.
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 353.42, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.91
Compound (SMILES): O=C1COc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
InChIKey: UFFHNEZNXKJHFB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of alpha2B adrenergic receptor (unknown origin)
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 357.84, ALogP 2.99, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIKey: IMGOQYQYSLHFKI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.5, ALogP 4.05, HBA 5, HBD 2, PSA 111.62, QED 0.29
Compound (SMILES): Cc1ccccc1Cn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21
InChIKey: UQSKCAIMRNCJQO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 380.4, ALogP 2.44, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(c4ccc5ccccc5c4)CC1CC3)CO2
InChIKey: JOHWPBIJXSBHPU-VHYCJAOWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity of compound against serotonin transport by HC5-5-HT transporter
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.52, ALogP 5.31, HBA 4, HBD 0, PSA 30.93, QED 0.58
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(CCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: BFEOFCACIIMPHR-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was evaluated to inhibit human secretory pancreatic Phospholipase A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.4, ALogP 2.68, HBA 4, HBD 2, PSA 102.39, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: WXVKATPLQWNUHO-PLXHBALWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: The inhibitory constant was evaluated against Endothelin A receptor
Measurement: IC50 < 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 849, ALogP 1.27, HBA 9, HBD 10, PSA 291.01, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: KHLJXSVWOGJLNX-PLWYTWDASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: The inhibitory constant was evaluated against Endothelin A receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 882.03, ALogP 3.08, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCBr)c1Cl
InChIKey: YLYYXIMYACYRSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.12, ALogP 5.17, HBA 2, HBD 2, PSA 41.13, QED 0.68
Compound (SMILES): CCCCCCCCNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: YSXFNZPBPMYXPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.39, ALogP 7.14, HBA 2, HBD 2, PSA 41.13, QED 0.41
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NCCO)c1C
InChIKey: ZEQJICZEBFNYMX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.57, ALogP 4.36, HBA 6, HBD 3, PSA 104.46, QED 0.45
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NC(C)C)c1C
InChIKey: QQJYYSGSVAWMIH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 441.6, ALogP 5.78, HBA 5, HBD 2, PSA 84.23, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)N=C(N1CCN(C)CC1)c1cccnc1O2
InChIKey: NDRLZNWSSNZRJD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.38, ALogP 2.82, HBA 5, HBD 0, PSA 40.96, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(C(C)C)cc2)c1C
InChIKey: URUYBJIXMGUFIG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 370.47, ALogP 4.88, HBA 4, HBD 1, PSA 72.2, QED 0.69
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: FTMQGFFVKGHYEQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.45-1.08
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 342.48, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): Oc1ccc(SCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YZVVGGTZPQAPIC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.49, ALogP 4.44, HBA 3, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): c1ccc(CC2CCN(CCSc3ccccc3)CC2)cc1
InChIKey: YMBNTGAWHCIVEX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 311.49, ALogP 4.73, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): N[C@H]1C[C@@H](C(=O)O)CC1=C(F)F
InChIKey: CBSRETZPFOBWNG-UCORVYFPSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P80147
Assay: Tested for inhibitory activity against gamma-aminobutyric acid aminotransferase from pig brain
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 177.15, ALogP 0.96, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): OCc1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1
InChIKey: IWFROZPQZTWYAB-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 311.35, ALogP 1.44, HBA 7, HBD 1, PSA 78.52, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: DLMXQMKGBYRHOA-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 1822.11
Compound (SMILES): CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: JDXIHEXWMPKRIL-METNDEIASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1836.14
Compound (SMILES): CC(C)Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIKey: IDKZDPXGGWGTFB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 401.92, ALogP 4.8, HBA 4, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: BBNRKSPDJHJZHA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.5, ALogP 4.96, HBA 4, HBD 1, PSA 72.2, QED 0.65
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(C(C)(C)C)cc2)c1C
InChIKey: XIOWPJCHSRNYQG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 384.5, ALogP 5.06, HBA 4, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): COc1ccc(-c2c(-c3cccs3)nc3ncnc(N)c3c2-c2cc(Br)cs2)cc1OC
InChIKey: BRTLQWCNNYBHST-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.45, ALogP 6.51, HBA 8, HBD 1, PSA 83.15, QED 0.28
Compound (SMILES): NC1=NC(OCc2ccc[n+]([O-])c2)c2[nH]cnc2N1
InChIKey: ILANXINFGAEHRK-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 260.26, ALogP 0, HBA 6, HBD 3, PSA 115.26, QED 0.53
Compound (SMILES): NC1=NC(OCc2ccc(Cl)nc2)c2[nH]cnc2N1
InChIKey: OUWXMEZQCVMZDM-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 278.7, ALogP 1.41, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): Clc1ccc(-c2cnc3c(N4CCOCC4)ncnc3n2)cc1
InChIKey: UJDQAFDIEFETRB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase activity in IMR-32 human neuroblastoma cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 327.78, ALogP 2.58, HBA 6, HBD 0, PSA 64.03, QED 0.72
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 0.64-0.89
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(=O)(=O)C(F)(F)F)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: PGZMFZSVWPPODZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 615.63, ALogP 5.25, HBA 9, HBD 1, PSA 117.87, QED 0.22
Compound (SMILES): O=C(OC[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-IBGZPJMESA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccc2ccccc2c1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: CHWIXPJSXKQFCT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 657.65, ALogP 4.34, HBA 10, HBD 6, PSA 207.76, QED 0.09
Compound (SMILES): CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChIKey: FAEKWTJYAYMJKF-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.6, ALogP 5.22, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CCCCc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: KOFDUFCOGWCINH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 384.5, ALogP 5.1, HBA 4, HBD 1, PSA 72.2, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: JRFVGOSSKZWBRX-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1822.11
Compound (SMILES): C#CCN(C)C1CCc2ccc(O)cc21
InChIKey: AXIKLEVFYDZYKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.2-0.6
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCN(C(=N)N)CC4)cccc2-3)cc1
InChIKey: SXMLFYVKHGTDIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.51, ALogP 1.75, HBA 6, HBD 4, PSA 140.43, QED 0.26
Compound (SMILES): Cc1cnoc1NS(=O)(=O)c1ccccc1-c1ccc(CC(C)C)cc1
InChIKey: BVBZNVTXDHYSOW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 370.47, ALogP 4.65, HBA 4, HBD 1, PSA 72.2, QED 0.69
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](C)N
InChIKey: VLPIATFUUWWMKC-SNVBAGLBSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of Nav1.4 ion channel assessed as reduction in cumulative sodium current
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OC[C@H](C)N
InChIKey: VLPIATFUUWWMKC-JTQLQIEISA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 179.26, ALogP 2.03, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: VPEJFQOFLQHCIE-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 587.54, ALogP 3.34, HBA 10, HBD 7, PSA 210.92, QED 0.11
Compound (SMILES): C#CCNC1CCc2c(O)cccc21
InChIKey: MQJZMFWAGYASSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.7-1.3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 187.24, ALogP 1.6, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2C(N)=O)c1C
InChIKey: MCLUDZBONQYSJK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.53, ALogP 4.06, HBA 5, HBD 2, PSA 115.29, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2cccc(CC(C)C)c2)c1C
InChIKey: RGMUVVJRXOYNQJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 384.5, ALogP 4.96, HBA 4, HBD 1, PSA 72.2, QED 0.65
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2C(=O)O)c1C
InChIKey: IROSUCRDHRESHL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 428.51, ALogP 4.66, HBA 5, HBD 2, PSA 109.5, QED 0.57
Compound (SMILES): NC1=NC(OCc2cncs2)c2[nH]cnc2N1
InChIKey: CRMDWHGQCMALDE-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 250.29, ALogP 0.82, HBA 7, HBD 3, PSA 101.21, QED 0.75
Compound (SMILES): CCCNc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: AQJXXSDUHOILFS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 441.6, ALogP 5.78, HBA 5, HBD 2, PSA 84.23, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DEJOFTGYMOOOMQ-XHOJCBQOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: The inhibitory constant was evaluated against Endothelin A receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 831.97, ALogP 2.04, HBA 8, HBD 8, PSA 256.2, QED 0.08
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(N(C)C)cc2)c1C
InChIKey: RWQZTLOPSMHBQW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 371.46, ALogP 3.83, HBA 5, HBD 1, PSA 75.44, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(OC(=O)c2ccccc2Nc2c(Cl)ccc(C)c2Cl)cc1
InChIKey: HRSPAUUOMSITMQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.3, ALogP 6.22, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CO)c1C
InChIKey: GZLDUSIMSNVXNL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.53, ALogP 4.45, HBA 5, HBD 2, PSA 92.43, QED 0.6
Compound (SMILES): NC1=NC(OCc2cnsc2)c2[nH]cnc2N1
InChIKey: VTDHOCRXHWVGPM-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 250.29, ALogP 0.82, HBA 7, HBD 3, PSA 101.21, QED 0.75
Compound (SMILES): NC1=NC(OCc2ccncc2)c2[nH]cnc2N1
InChIKey: BQMMFNPBAHKKRR-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 244.26, ALogP 0.76, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): Cc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: ZBRNVMMDLYLTBS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 398.53, ALogP 5.27, HBA 4, HBD 1, PSA 72.2, QED 0.61
Compound (SMILES): CC1=C(/C=C/C#Cc2ccc(C(=O)O)cn2)C(C)(C)CCC1
InChIKey: DSQMLDQMOIVLSY-WEVVVXLNSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of retinoic acid receptor RAR beta
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 295.38, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): NC(=O)Nc1cccc2c1C(=O)c1c(-c3csc(Cl)c3)n[nH]c1-2
InChIKey: AGIIDJZSMZSLJN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 344.78, ALogP 3.49, HBA 4, HBD 3, PSA 100.87, QED 0.52
Compound (SMILES): CC1=C(C#Cc2ccc3cc(C(=O)O)ccc3c2)C(C)(C)CCC1
InChIKey: CLVSDTWUASDNAN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of retinoic acid receptor RAR beta
Measurement: EC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 318.42, ALogP 5.42, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: JKUCDLNLWFSEAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 533.65, ALogP 4.58, HBA 8, HBD 1, PSA 100.8, QED 0.37
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCCCl)c1Cl
InChIKey: JMRUQNZCPMKHCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 371.7, ALogP 5.4, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: CABBMMXFOOZVMS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transfected with cDNA of human Cholecystokinin type B receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 605.65, ALogP 5.03, HBA 5, HBD 3, PSA 139.36, QED 0.24
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: ZMZJOZFSFHZWRN-FEBBOSPPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: The inhibitory constant was evaluated against Endothelin A receptor in rabbit renal artery tissue
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 888.04, ALogP 1.75, HBA 9, HBD 11, PSA 306.8, QED 0.05
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OCCF)c(N5CCN(C)CC5)c4)cc3)c(C)c2)no1
InChIKey: DUMFBDNWYSCVRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 529.62, ALogP 5.37, HBA 7, HBD 1, PSA 83.73, QED 0.33
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CNC=O)c1C
InChIKey: LVWMKLZIULEXNL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.55, ALogP 4.2, HBA 5, HBD 2, PSA 101.3, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NCC(=O)O)c1C
InChIKey: XYATVKNPIGPVIA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.55, ALogP 4.45, HBA 6, HBD 3, PSA 121.53, QED 0.43
Compound (SMILES): c1ccc(CC2CCN(CCCSc3ccccc3)CC2)cc1
InChIKey: LZAJCBKXRGTZBY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 325.52, ALogP 5.12, HBA 2, HBD 0, PSA 3.24, QED 0.51
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCC)c1
InChIKey: SCCJJYBHVYFWSB-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: In vitro inhibitory concentration against Butyrylcholinesterase of horse serum; value ranges from 13.7-27.8
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 302.42, ALogP 3.02, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(N)=O)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: VFXRXIHKXXMGNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 458.56, ALogP 3.77, HBA 5, HBD 2, PSA 87.9, QED 0.59
Compound (SMILES): CN(C)C(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1
InChIKey: WQSCDMQTCWOCID-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 495.48, ALogP 2.77, HBA 9, HBD 5, PSA 164.83, QED 0.22
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2CN)c1C
InChIKey: HNAMCNKGKKJOKY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 413.54, ALogP 4.42, HBA 5, HBD 2, PSA 98.22, QED 0.6
Compound (SMILES): CNc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: SXJGXXYFAALWIZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.54, ALogP 5, HBA 5, HBD 2, PSA 84.23, QED 0.57
Compound (SMILES): c1ccc(CC2CCN(CCSc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: DPKZEFSLBNRNCR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 351.52, ALogP 4.61, HBA 3, HBD 1, PSA 31.92, QED 0.66
Compound (SMILES): CC1=C(/C=C/C#Cc2ccccc2C(=O)O)C(C)(C)CCC1
InChIKey: XJDWNAKSTIPXAY-NTUHNPAUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of retinoic acid receptor RAR beta; not active
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.82, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C(=N)N)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: LBFHWQWAWLKTEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 457.58, ALogP 3.96, HBA 5, HBD 3, PSA 94.68, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4nnc(C)o4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: QXLNAYIFEMXTDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(OS(C)(=O)=O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
InChIKey: FRSKIBLQHPOBGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 561.66, ALogP 4.36, HBA 9, HBD 1, PSA 117.87, QED 0.33
Compound (SMILES): c1ccc(CC2CCN(CCSc3nc4ccc[nH]c-4n3)CC2)cc1
InChIKey: MFEPIPQYBXEVQH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonistic activity against NR1A/2B receptor in frog oocytes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.51, ALogP 3.96, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC[C@@H](OC(=O)c3cc(O)c(C(=O)c4c(O)cccc4C(=O)O)c(O)c3)[C@H](NC(=O)c3ccc(O)cc3)C2)cc1
InChIKey: HYMQDYSTAVHSCZ-VAVYLYDRSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 704.71, ALogP 3.56, HBA 11, HBD 6, PSA 228.07, QED 0.11