lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 344.87, ALogP 3.53, HBA 5, HBD 0, PSA 31.73, QED 0.73
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(S(=O)(=O)C(C)C)cc2)c1C
InChIKey: BACQXHYPRKBLQD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.54, ALogP 3.94, HBA 6, HBD 1, PSA 106.34, QED 0.63
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: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.47, ALogP -0.95, HBA 7, HBD 7, PSA 196.12, QED 0.18
Compound (SMILES): COc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(O)cc3)c2c1
InChIKey: JRPZOLMQOSOAAE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.6, ALogP 6.32, HBA 3, HBD 3, PSA 57.28, QED 0.25
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1C
InChIKey: VYJSEMNZGPEKAE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.8, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.74
Compound (SMILES): CC(C)Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc3c2CCCC3)cc1
InChIKey: PNIMKAGRLWRIQD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 410.54, ALogP 5.22, HBA 4, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): CCCCCCc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1O
InChIKey: XEIIETAXJGZDQU-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 99.7 nM (pChEMBL 7)
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: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
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: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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(O[C@@H](C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-ZDUSSCGKSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(Cl)c(Cl)c1)C3
InChIKey: CIMZNQGMRUUJFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli (ec) Dihydrofolate reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 342.42, ALogP 4.07, HBA 4, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): CCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIKey: PCSBUIIMXNYHLA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 470.53, ALogP 4.44, HBA 5, HBD 2, PSA 111.62, QED 0.26
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 chromogenic assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 568.85, ALogP 7.48, HBA 4, HBD 2, PSA 46.94, QED 0.34
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(OC(=O)N4CCN(CC(N)=O)CC4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: CIEKCFNXAVVFGT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 597.76, ALogP 4.91, HBA 6, HBD 4, PSA 123.92, QED 0.17
Compound (SMILES): NC(=O)C(=O)c1cn(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIKey: HUEIPAQYKIDZLT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 380.4, ALogP 2.6, HBA 5, HBD 2, PSA 111.62, QED 0.34
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(N)=O)cccc2n1Cc1ccccc1
InChIKey: HJPAGOZVVSAGKR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 379.42, ALogP 1.78, HBA 5, HBD 2, PSA 117.41, QED 0.46
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(O)ccc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: GTYWANZAOHNPBK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.5, ALogP 4.66, HBA 5, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(OCc3ccccc3)ccc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: GUIBBUSDEQPUPN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.63, ALogP 6.54, HBA 5, HBD 1, PSA 81.43, QED 0.29
Compound (SMILES): Cc1cccc(-c2ccc(CC(C)C)cc2)c1S(=O)(=O)Nc1onc(C)c1C
InChIKey: YLQYGISCNNGCAI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.53, ALogP 5.27, HBA 4, HBD 1, PSA 72.2, QED 0.61
Compound (SMILES): N[C@@H](COc1ccccc1)c1ccccc1
InChIKey: VPMNXCAPTJKWHO-AWEZNQCLSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.28, ALogP 2.77, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): Cc1ccccc1OC[C@H](N)c1ccccc1
InChIKey: LWPPQUIJVVJEKU-AWEZNQCLSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 227.31, ALogP 3.07, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): Cc1cc(Cl)cc(C)c1OC[C@H](N)c1ccccc1
InChIKey: CBPCNTPWANLULL-HNNXBMFYSA-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 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 275.78, ALogP 4.04, HBA 2, HBD 1, PSA 35.25, QED 0.91
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: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of human acrosin and control activity being 11.3 umol/min/mg
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 325.37, ALogP 2.95, HBA 4, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)CCC(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIKey: HRKPGVLUGSEDHY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: In vitro inhibition of rat secretory Phospholipase A2 (group II).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 886.94, ALogP 8.55, HBA 14, HBD 2, PSA 216.72, QED 0.08
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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 chromogenic 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 chromogenic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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), Rattus norvegicus
UniProt: P14423
Assay: In vitro inhibition of rat secretory Phospholipase A2 (group II).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1135.2
Compound (SMILES): COc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: CHPZSVIXPWGKFQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of serotonin 5-HT2 receptor (unknown origin)
Measurement: Ki = 1678 nM (pChEMBL 5.78000020980835)
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 chromogenic 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 chromogenic assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 RB5-5-HT transporter
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
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, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 364.4, ALogP 2.68, HBA 4, HBD 2, PSA 102.39, QED 0.5
Compound (SMILES): COc1cc(OC)c2c(=O)c(OC)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1
InChIKey: CMRBCUQYNLDSKE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 402.4, ALogP 3.51, HBA 8, HBD 0, PSA 85.59, QED 0.59
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), Mus musculus
UniProt: Q61614
Assay: The compound was tested for the binding affinity against eEndothelin A receptor in murine 3T3 cells using [125I]ET1 as a radioligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 441.6, ALogP 5.78, HBA 5, HBD 2, PSA 84.23, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)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: GNRBLKLDFZWDTC-IARNQLOHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 882.03, ALogP 2.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): Cc1ccc2c(c1)N=C(N1CCN(C)CC1)c1cccnc1O2
InChIKey: NDRLZNWSSNZRJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.47, ALogP 4.88, HBA 4, HBD 1, PSA 72.2, QED 0.69
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccs2)c1
InChIKey: ZMNAHKMVEDGEFB-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 498.65, ALogP 3.46, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: FTMQGFFVKGHYEQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 3.69-33.1
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Binding affinity pig brain GABA-AT assessed as inactivation constant using GABA as substrate in presence of NADP+ and alpha-ketoglutarate by SSDH coupled enzyme based UV-Vis spectrophotometry
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 177.15, ALogP 0.96, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): CC(C)CC(CC(=O)N[C@H](CC(=O)O)C(=O)NCCc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: FQGNGRVQQHPGLK-ZFXBIFTJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 649.79, ALogP 3.84, HBA 6, HBD 6, PSA 178.72, QED 0.14
Compound (SMILES): CC(C)CC(CC(=O)N[C@H](CC(=O)O)C(=O)NCc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: MTZRAOFVZUYMGX-XDMDDYCWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 635.76, ALogP 3.8, HBA 6, HBD 6, PSA 178.72, QED 0.15
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 in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 311.35, ALogP 1.44, HBA 7, HBD 1, PSA 78.52, QED 0.78
Compound (SMILES): OCc1nccc(N2CCN(c3nc4ccccc4s3)CC2)n1
InChIKey: GYGQDQAXWOTBQC-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 327.41, ALogP 1.91, HBA 7, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): Nc1cccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)c1
InChIKey: GHKOZFUXJGLMAL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 507.64, ALogP 2.98, HBA 6, HBD 4, PSA 137.65, QED 0.38
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: Ki = 0.06 nM (pChEMBL 10.220000267028809)
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: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1836.14
Compound (SMILES): CC(C)Cc1ccc(-c2ccccc2S(=O)(=O)Nc2ccc(Cl)nn2)cc1
InChIKey: IDKZDPXGGWGTFB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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)cc2)c1Cc1ccccc1
InChIKey: NDZFZLQOTKAJTH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.6, ALogP 6.24, HBA 4, HBD 1, PSA 72.2, QED 0.34
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(C(C)(C)C)cc2)c1C
InChIKey: XIOWPJCHSRNYQG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
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 (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.7, ALogP 1.41, HBA 6, HBD 3, PSA 101.21, QED 0.74
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3cnc4ccccc4n3)CC2)n1
InChIKey: XNPUHTXSHXGWLD-CYBMUJFWSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 336.4, ALogP 1.8, HBA 7, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1
InChIKey: AZLNUGPLKUIHGA-CQSZACIVSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 335.41, ALogP 2.4, HBA 6, HBD 1, PSA 65.38, QED 0.79
Compound (SMILES): Clc1ccc(-c2cnc3c(N4CCOCC4)ncnc3n2)cc1
InChIKey: UJDQAFDIEFETRB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.78, ALogP 2.58, HBA 6, HBD 0, PSA 64.03, QED 0.72
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1
InChIKey: OBYRNXCGKYKCDK-GFCCVEGCSA-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 325.37, ALogP 2, HBA 7, HBD 1, PSA 78.52, QED 0.79
Compound (SMILES): C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.36-4.22
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 384.5, ALogP 5.1, HBA 4, HBD 1, PSA 72.2, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(C)ns2)ccc1O
InChIKey: KXDBQBSFUXZFBZ-HWKANZROSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 247.32, ALogP 3.34, HBA 4, HBD 1, PSA 42.35, QED 0.9
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: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1822.11
Compound (SMILES): Cc1ccc(-c2cncc(C(CC(=O)O)NC(=O)C3CCCN(C(=O)CCC4CCNCC4)C3)c2)cc1
InChIKey: MPFIWYKBZYJEQO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 506.65, ALogP 3.71, HBA 5, HBD 3, PSA 111.63, QED 0.48
Compound (SMILES): C#CCN(C)C1CCc2ccc(O)cc21
InChIKey: AXIKLEVFYDZYKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.014-0.016
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(C)CC(CC(=O)NC(CC(=O)O)C(=O)NCCc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: FQGNGRVQQHPGLK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 649.79, ALogP 3.84, HBA 6, HBD 6, PSA 178.72, QED 0.14
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 370.47, ALogP 4.65, HBA 4, HBD 1, PSA 72.2, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2c[nH]c3ccccc23)c1C
InChIKey: PUAMCBIYRNRGBC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay.
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.43, ALogP 4.24, HBA 4, HBD 2, PSA 87.99, QED 0.56
Compound (SMILES): Cc1cccc(C)c1OC[C@@H](C)N
InChIKey: VLPIATFUUWWMKC-SNVBAGLBSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 > 1000000 nM (pChEMBL 3)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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 alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 587.54, ALogP 3.34, HBA 10, HBD 7, PSA 210.92, QED 0.11
Compound (SMILES): Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n(C)n1
InChIKey: CNGLADDBNIYYRC-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.48, ALogP 5.2, HBA 3, HBD 1, PSA 38.05, QED 0.82
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)[C@@H](O)C(=O)O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: GKOZTPMILPOVDI-KCZVDYSFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 445.56, ALogP 1.18, HBA 5, HBD 4, PSA 118.97, QED 0.45
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3noc4ccccc34)CC2)n1
InChIKey: CDOGNUKJWSSTBV-GFCCVEGCSA-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 325.37, ALogP 2, HBA 7, HBD 1, PSA 78.52, QED 0.79
Compound (SMILES): CC(C)C[C@@H](CC(=O)NC(CC(=O)O)C(=O)NCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: MTZRAOFVZUYMGX-LSSUXWNUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I]-(Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 635.76, ALogP 3.8, HBA 6, HBD 6, PSA 178.72, QED 0.15
Compound (SMILES): C#CCNC1CCc2c(O)cccc21
InChIKey: MQJZMFWAGYASSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.5-1.6
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 427.53, ALogP 4.06, HBA 5, HBD 2, PSA 115.29, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(C(=O)O)cc2)c1C
InChIKey: WBMHDTWVFLHFRA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 372.4, ALogP 3.46, HBA 5, HBD 2, PSA 109.5, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2C(C)C)c1C
InChIKey: CWRJTQCWQJJTPF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 294.38, ALogP 3.22, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): COc1cc(/C=C/c2cc(C)ns2)cc(C(C)(C)C)c1O
InChIKey: IMJRQKSIHQYDGS-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 303.43, ALogP 4.63, HBA 4, HBD 1, PSA 42.35, QED 0.9
Compound (SMILES): COc1cc(/C=C/c2cc(C)ns2)cc(OC)c1O
InChIKey: DDIYJTMTWYDVHR-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 277.35, ALogP 3.34, HBA 5, HBD 1, PSA 51.58, QED 0.93
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2cccc(CC(C)C)c2)c1C
InChIKey: RGMUVVJRXOYNQJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 (Concentration of inactivator required to produce 50% reduction in ATPase activity) 
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 250.29, ALogP 0.82, HBA 7, HBD 3, PSA 101.21, QED 0.75
Compound (SMILES): OCc1nccc(N2CCN(c3ncnc4ccccc34)CC2)n1
InChIKey: JSBUGUHXQOIJTL-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition in sheep liver sorbitol dehydrogenase (s-SDH)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.37, ALogP 1.24, HBA 7, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): CCCNc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: AQJXXSDUHOILFS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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](CCc1ccccc1)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: ITBLEVAKYQPLEL-ZFXQIIMLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 896.06, ALogP 3.17, HBA 8, HBD 9, PSA 264.99, QED 0.05