lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c(C)c1CCC(=O)O
InChIKey: NCORNUPANAVMRQ-ZSOIEALJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.43, ALogP 1.79, HBA 4, HBD 4, PSA 142.35, QED 0.58
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIKey: AVQJNCBAUVLRRN-ZSOIEALJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.36, ALogP 2.84, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIKey: CQXPYMNBBOWLME-ZSOIEALJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 389.25, ALogP 3.9, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): O=C(CSc1nc2ccccc2o1)c1ccc(O)c(O)c1
InChIKey: ROGGOTIFXXGRQN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 301.32, ALogP 3.21, HBA 6, HBD 2, PSA 83.56, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-QRVCWKQASA-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 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-QAZIYBTRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: STENXUCYNKOBHJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 380.44, ALogP 3.27, HBA 4, HBD 2, PSA 94.55, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIKey: YAHVZVQVATYZMK-NDENLUEZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: HKVPOMHUROEOHN-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 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 323.27, ALogP 3.23, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-BDNLEHRDSA-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 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ZLZOQZBMSGPYPY-UBHOSDFBSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): O=C(CCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JVXOOVJIDALVNR-IVZGDYKBSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 719.02, ALogP 9.08, HBA 6, HBD 0, PSA 59.08, QED 0.18
Compound (SMILES): O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)[C@H]1C[C@H]1C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HFWQBUNFQOLPEO-JBILHQSLSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 717.01, ALogP 8.55, HBA 6, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)c1cccc(C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZCPLENVQYVAAFE-UBHOSDFBSA-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 753.04, ALogP 9.84, HBA 6, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)c1ccc(C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: DCBOGWSKEYOCDF-UBHOSDFBSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 753.04, ALogP 9.84, HBA 6, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(C3CCCCC3)CC1)=Nc1cccnc1N2
InChIKey: YQKVPKZIEDUDMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.94, ALogP 4.82, HBA 5, HBD 1, PSA 43.76, QED 0.75
Compound (SMILES): Clc1cccc(N2CCN(C3=Nc4cccnc4Nc4ccc(Cl)cc43)CC2)c1
InChIKey: XLBAJBOGLLSRLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.33, ALogP 5.35, HBA 5, HBD 1, PSA 43.76, QED 0.57
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(CC(=O)O)cc(C)cc2n1Cc1ccccc1
InChIKey: HESYYGYYOFPVJJ-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 378.43, ALogP 2.86, HBA 4, HBD 2, PSA 102.39, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)C(N1CCCN(C)CC1)=Nc1cccnc1N2
InChIKey: KTRNSFBDHMODHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.43, ALogP 3.16, HBA 5, HBD 1, PSA 43.76, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: OCMWTQCINJDJDB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.53, ALogP 4.39, HBA 5, HBD 1, PSA 43.76, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: MWNAGOUSOIZQAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.5, ALogP 4.34, HBA 5, HBD 1, PSA 43.76, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)C(NCCN1CCOCC1)=Nc1cccnc1N2
InChIKey: SCBFFTBGJFYPAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 2.45, HBA 6, HBD 2, PSA 61.78, QED 0.9
Compound (SMILES): Cc1ccc2c(c1)C(NC1CC3CCC(C1)N3Cc1ccccc1)=Nc1cccnc1N2
InChIKey: LIBNJNRMHRQQCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 423.56, ALogP 5.31, HBA 5, HBD 2, PSA 52.55, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)C(NC1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: ZHPMNMWRUKIBHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 397.53, ALogP 4.78, HBA 5, HBD 2, PSA 52.55, QED 0.67
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CC(=O)O)c2=O)cc1
InChIKey: OEYJNMQHKJFMHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 467.52, ALogP 2.9, HBA 7, HBD 2, PSA 123.65, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccccc1
InChIKey: CQEDUEBRINEBGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: The inhibitory activity against cyclooxygenase Prostaglandin G/H synthase 2 (COX-2) measured as PGE-2 production after blood coagulation using human Whole blood assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 264.31, ALogP 2.25, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)C(NC1CCN(C)CC1)=Nc1cccnc1N2
InChIKey: NKNZUUWFOPEUNZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 2596 nM (pChEMBL 5.590000152587891)
Descriptors: MW 321.43, ALogP 3.21, HBA 5, HBD 2, PSA 52.55, QED 0.85
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CCO)c2=O)cc1
InChIKey: YUKWDLIKAHBTHE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 453.54, ALogP 2.81, HBA 7, HBD 2, PSA 106.58, QED 0.46
Compound (SMILES): N[C@H](CCS(=O)(=O)O)[C@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIKey: VWCXFZYAOLHQOH-QPSCCSFWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 557.63, ALogP -1.83, HBA 10, HBD 8, PSA 250.49, QED 0.09
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: WMFPGJIEXUIPGN-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 352.39, ALogP 2.49, HBA 4, HBD 2, PSA 94.55, QED 0.68
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C3=Nc4cccnc4Nc4ccc(Cl)cc43)CC2)c1
InChIKey: OHLQKXSLNYKMJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.89, ALogP 5.71, HBA 5, HBD 1, PSA 43.76, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: CBPJQFCAFFNICX-IBGZPJMESA-N
Target: Sialin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA2
Assay: Inhibition of human recombinant-Sialin expressed in HEK293 cells assessed as reduction in [3H]Neu5Ac uptake at 30 to 300 uM incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 353.42, ALogP 4.02, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)C[C@@H]1CS
InChIKey: KLCDUNQMSZJEDY-CVEARBPZSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin (TLN)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: SCHVEVJZYJXNRH-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 408.45, ALogP 3.16, HBA 5, HBD 2, PSA 111.62, QED 0.44
Compound (SMILES): COc1ccccc1OC(=O)c1ccc(NC(=N)N)cc1
InChIKey: DPXQMHQTGAAOQB-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 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 285.3, ALogP 2.22, HBA 4, HBD 3, PSA 97.43, QED 0.35
Compound (SMILES): COC(=O)c1ccccc1OC(=O)c1ccc(NC(=N)N)cc1
InChIKey: QFHVTOHRBHBYIA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 313.31, ALogP 2, HBA 5, HBD 3, PSA 114.5, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1
InChIKey: ZEKCBTQHDTUHRJ-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Inhibition of human non pancreatic secretory phospholipase A2 incubated for 30 mins by plate reader analysis
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 309.36, ALogP 3.63, HBA 3, HBD 1, PSA 51.46, QED 0.78
Compound (SMILES): C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
InChIKey: XSBSKEQEUFOSDD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.44, ALogP 2.64, HBA 0, HBD 0, PSA 0, QED 0.49
Compound (SMILES): NCCCS(=O)(=O)O
InChIKey: SNKZJIOFVMKAOJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) aggregation (unknown origin) at 4:1 compound to protein concentration after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 139.18, ALogP -0.78, HBA 3, HBD 2, PSA 80.39, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1
InChIKey: LLCRQHGZDKIAJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 354.46, ALogP 4.13, HBA 5, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): COc1cccc(OC(=O)c2ccc(NC(=N)N)cc2)c1
InChIKey: AZTUARIVGDJWKF-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 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 285.3, ALogP 2.22, HBA 4, HBD 3, PSA 97.43, QED 0.35
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc(-c2ccccc2)c1
InChIKey: CXAFWBHDYGONMZ-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2cccc(OC)c2)c1=O
InChIKey: OLSNNSDAOCWUDV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.57, ALogP 3.93, HBA 7, HBD 1, PSA 95.58, QED 0.43
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2O)cc1
InChIKey: PNHFDVSKDSLUFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 409.49, ALogP 3.76, HBA 6, HBD 2, PSA 97.47, QED 0.56
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCC(=O)O)cc12
InChIKey: LMEUGHUVZLECBH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.31, ALogP 3.72, HBA 4, HBD 2, PSA 94.55, QED 0.49
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccno3)cc2)c1C
InChIKey: YBRONYXWWAUIFR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to CHO cells stably expressing human Endothelin B receptor.
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 395.44, ALogP 4.41, HBA 6, HBD 1, PSA 98.23, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCP(=O)(O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: XBHDLYFGHVKBTL-ZROIDTBISA-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 457.44, ALogP -1.25, HBA 7, HBD 8, PSA 216.35, QED 0.12
Compound (SMILES): Cc1csc2nc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)n12
InChIKey: LSDIWADROFPVND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.48, ALogP 4.44, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): Cc1sc2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2c1C
InChIKey: IXDYSKINGJDHDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.51, ALogP 4.75, HBA 5, HBD 0, PSA 51.44, QED 0.51
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccc(F)cc1
InChIKey: OPKMRNPUBMWWQI-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 384.36, ALogP 2.27, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccc(-c2ccccc2)cc1
InChIKey: VGOLBSXVJJOMNA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: USLXEJHBBSQMLD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 366.42, ALogP 2.74, HBA 4, HBD 2, PSA 94.55, QED 0.64
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-ZROIDTBISA-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): 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-FBHFSLSBSA-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): c1ccc(C(c2ccccc2)c2ccncc2)cc1
InChIKey: ZWLWOTHDIGRTNE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Affinity to displace binding of [3H]WIN-35428 to dopamine transporter
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1ccc(Cc2ccncc2)cc1
InChIKey: DBOLXXRVIFGDTI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake evaluated at the dopamine transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 169.23, ALogP 2.67, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(Cl)cc3)nc3sc(Cl)cn23)cc1
InChIKey: FORAUJOOUWODMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.35, ALogP 5.44, HBA 5, HBD 0, PSA 51.44, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)nc3scc(C(=O)O)n23)cc1
InChIKey: JZHKTSLRQJSESM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.46, ALogP 3.83, HBA 6, HBD 1, PSA 88.74, QED 0.56
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@@H]1CS
InChIKey: YSERSWXWBJFHEC-CABCVRRESA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin (TLN)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCCc2cccc(c2)C[C@H]1CS
InChIKey: KLCDUNQMSZJEDY-HOTGVXAUSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory concentration required to inhibit thermolysin (TLN)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.47, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(C(C)c2ccccc2)c1=O
InChIKey: JPZWIGDPGASOSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 451.57, ALogP 4.48, HBA 6, HBD 1, PSA 86.35, QED 0.46
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCc3ccccc3C(=O)O)ccc2n1Cc1ccccc1
InChIKey: HPYJQHRYCGNSRU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.49, ALogP 4.3, HBA 4, HBD 2, PSA 94.55, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIKey: HQYPCGBWYUSLIP-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 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 322.36, ALogP 2.67, HBA 4, HBD 1, PSA 74.32, QED 0.58
Compound (SMILES): c1cncc(-c2c3ccccc3cc3ccccc23)c1
InChIKey: XVELJKVGYZEBLI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake evaluated at the dopamine transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): c1ccc2c(-c3ccncc3)c3ccccc3cc2c1
InChIKey: YBUFEUDZXKMCFS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake evaluated at the dopamine transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1C(=O)c1ccccc1
InChIKey: JMDSAENGCRNKCV-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 394.38, ALogP 2.02, HBA 6, HBD 2, PSA 128.69, QED 0.47
Compound (SMILES): COc1cc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc(OC)c1
InChIKey: BYYWAHBQTGJBCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human Dihydrofolate reductase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 366.43, ALogP 1.76, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccccc1)C3
InChIKey: VPRHENAYKAVOCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human Dihydrofolate reductase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 1.75, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Cn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: FYKWNKRNOODGMT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.59, ALogP 4.34, HBA 6, HBD 1, PSA 86.35, QED 0.51
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC2CCCCC2)c1=O
InChIKey: NOYDKOIPFXMKRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Cotransfection activity against human Peroxisome proliferator activated receptor alpha
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 443.59, ALogP 4.45, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): CCCCCCCCn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc21
InChIKey: BTAAUCXCDDCOHW-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 388.46, ALogP 3.44, HBA 5, HBD 2, PSA 111.62, QED 0.33
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nnco3)cc2)c1C
InChIKey: UYEFZFPSIRPMNJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to CHO cells stably expressing human Endothelin B receptor.
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 396.43, ALogP 3.81, HBA 7, HBD 1, PSA 111.12, QED 0.55
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccccc3)cc2)c1C
InChIKey: OOPZGJDTSUDOLS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to CHO cells stably expressing human Endothelin B receptor.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 5.43, HBA 4, HBD 1, PSA 72.2, QED 0.48
Compound (SMILES): Oc1cccc(-c2nc3ccccc3s2)c1
InChIKey: JIWVTDBBMGSTFI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cnccn3)cc2)c1C
InChIKey: UVYXPSDNXLRANG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to CHO cells stably expressing human Endothelin B receptor.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 406.47, ALogP 4.22, HBA 6, HBD 1, PSA 97.98, QED 0.53
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](CS(=O)(=O)O)C(=O)O
InChIKey: YBXYPMVTWBRFAI-UVOCVTCTSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.58, ALogP -2.12, HBA 9, HBD 7, PSA 230.26, QED 0.11
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](CS(=O)(=O)O)C(=O)O
InChIKey: YBXYPMVTWBRFAI-SAVGLBRCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 493.58, ALogP -2.12, HBA 9, HBD 7, PSA 230.26, QED 0.11
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1OC
InChIKey: MEDOAKSPIIOKFU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)c(F)c3)nc3sccn23)cc1
InChIKey: LPFFZAPRSCUBPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.44, ALogP 4.41, HBA 5, HBD 0, PSA 51.44, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)nc3sccn23)cc1
InChIKey: IXJJAPZCYPSAJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 372.45, ALogP 4.27, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3sc4ccccc4n3c2-c2ccccc2)cc1
InChIKey: FWOVSBHAKXFWMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 5.29, HBA 5, HBD 0, PSA 51.44, QED 0.41
Compound (SMILES): Cc1csc2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n12
InChIKey: VETFJTITJRZTOX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 4.44, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NOCc2ccc([N+](=O)[O-])cc2)c1Cl
InChIKey: RKWMWTYLVQBARR-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 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 446.29, ALogP 5.82, HBA 5, HBD 2, PSA 93.5, QED 0.35
Compound (SMILES): COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN(C)C)cccc2-3)cc1
InChIKey: LBXKLCPOKBPOST-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.4, ALogP 2.89, HBA 5, HBD 3, PSA 99.35, QED 0.48
Compound (SMILES): Oc1cc(F)ccc1Oc1ccccc1
InChIKey: DEMPPYSGPXLMNG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Tight-binding assay: Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20° C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H to NAD(P)+ at 340 nm (Figure US10071965-20180911-P00001=6220 M−1 cm−1). For saFabI, the reaction mixture was identical to that described previously for progress curve experiments (Schiebel et al. (2012). Structure 20:802-13). For ecFabI, the final reaction mixture contained ecFabI (75 nM), trans-2-butenoyl-CoA (800 μM; Sigma and Advent Bio), NADH (300 μM; Sigma), NAD+ (400 μM; Sigma), and inhibitor (2 v/v % DMSO) in 50 mM potassium phosphate, pH 7.5, 150 mM NaCl, 8 v/v % glycerol. For InhA, the final reaction mixture contained InhA (100 nM), trans-2-octenoyl-CoA (200 μM), NADH (250 μM), NAD+ (200 μM), and inhibitor (2 v/v % DMSO) in 30 mM PIPES, pH 6.8, 150 mM NaCl, 1 mM EDTA, 8 v/v % glycerol. The resulting curves were fit to the Morrison and Walsh integrated rate equation (Equation 1) (Morrison et al.
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 204.2, ALogP 3.32, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): c1ccc(C(c2ccccc2)c2ccccn2)cc1
InChIKey: MMXYNKLYVRNTCK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake evaluated at the dopamine transporter
Measurement: Ki = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): c1ccc(C(c2ccccc2)c2cccnc2)cc1
InChIKey: HGVLJGHVYCBNBB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake evaluated at the dopamine transporter
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 245.32, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(SCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: JGHGNOSSDJDNPN-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.47, ALogP 3.1, HBA 5, HBD 2, PSA 102.39, QED 0.35
Compound (SMILES): CN(C)CCC(C#N)(c1ccccc1)c1ccccc1
InChIKey: SZOCKYDZSPRJPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 264.37, ALogP 3.45, HBA 2, HBD 0, PSA 27.03, QED 0.83
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(C)cc3o2)cc1
InChIKey: BSEYWXDBSOCPQP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: MVUVSHXUPTVDBC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 9943 nM (pChEMBL 5)
Descriptors: MW 403.92, ALogP 4.69, HBA 5, HBD 1, PSA 43.76, QED 0.67
Compound (SMILES): Clc1ccc2c(c1)C(NC1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: USKVYSVSXWHTPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 417.94, ALogP 5.12, HBA 5, HBD 2, PSA 52.55, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cccc[n+]3[O-])cc2)c1C
InChIKey: AITOTEQUPDSIJB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to CHO cells stably expressing human Endothelin B receptor.
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 421.48, ALogP 4.06, HBA 5, HBD 1, PSA 99.14, QED 0.39
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ccccn3)cc2)c1C
InChIKey: DGNMDJFSXFSHGR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to CHO cells stably expressing human Endothelin B receptor.
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.48, ALogP 4.82, HBA 5, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): Cc1sc2nc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)n2c1C
InChIKey: RMMFNLCTUOLYOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 382.51, ALogP 4.75, HBA 5, HBD 0, PSA 51.44, QED 0.51
Compound (SMILES): Cc1cn2c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)nc2s1
InChIKey: OHQNIGDRIIRUFS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 368.48, ALogP 4.44, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): COc1cc(OC)nc(-c2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: PBQXMKQAIAUNQN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity to CHO cells stably expressing human Endothelin B receptor.
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 466.52, ALogP 4.23, HBA 8, HBD 1, PSA 116.44, QED 0.43
Compound (SMILES): CCOc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: OYFXUFAPLNTDRA-BKUYFWCQSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.48, ALogP 4.9, HBA 3, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(Cc4c(C)c(C(=O)Oc5c(C)c(C)c(C(=O)Oc6c(C)c(C)c(C(=O)O)c(OC)c6C)c(OC)c5C)c(O)c(C)c4O)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIKey: JTCPZOPVHBLBQO-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 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 1131.19
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: BHPFUCZWSRDHAY-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 336.44, ALogP 3.71, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIKey: UROZVASCLWFZOW-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 350.46, ALogP 4.01, HBA 3, HBD 1, PSA 41.57, QED 0.91
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-ZRVQFKMMSA-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): 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-JCRMPLGGSA-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): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: FTYXAWPLQFJPBB-ZSOIEALJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 326.35, ALogP 2.84, HBA 3, HBD 3, PSA 91.42, QED 0.74
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(S(N)(=O)=O)cc21
InChIKey: YLOCIDYFMMJTMC-QPEQYQDCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against Fibroblast growth factor receptor 1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.41, ALogP 1.48, HBA 4, HBD 4, PSA 142.35, QED 0.59
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccccc21
InChIKey: XZLCDAKBNFQCMU-JYRVWZFOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 296.33, ALogP 2.83, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): Cc1nc2ccc(NCCN(C)C)c3c(=O)c4ccccc4n1c23
InChIKey: WTFFYWWTDRXKDI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 320.4, ALogP 2.72, HBA 5, HBD 1, PSA 49.64, QED 0.59
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-KJRVMOAMSA-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): NC(=O)C(=O)c1c(C2CC2)n(Cc2ccccc2-c2ccccc2)c2cccc(OCC(=O)O)c12
InChIKey: YWJZXUKVOVNLBZ-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 468.51, ALogP 4.37, HBA 5, HBD 2, PSA 111.62, QED 0.28
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2cc(Cl)c(OCCCC(=O)O)cc12
InChIKey: NFMOLPUQIOKZFB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against human pancreatic Phospholipase A2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 479.76, ALogP 4.38, HBA 4, HBD 2, PSA 94.55, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.N#Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: SINMLQVMMNBPNF-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 280.29, ALogP 2.08, HBA 4, HBD 3, PSA 111.99, QED 0.34
Compound (SMILES): CN(C)CCNc1ccc2ncn3c4ccccc4c(=O)c1c23
InChIKey: ZRCXWSWJMWWTFD-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 306.37, ALogP 2.41, HBA 5, HBD 1, PSA 49.64, QED 0.59
Compound (SMILES): O=C1COc2ccc(CN3CCN(c4ccccc4)CC3)cc2N1
InChIKey: NFRIERLNKMVOKN-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 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.4, ALogP 2.34, HBA 4, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): COC1(c2cccc(COc3ccc4ccccc4c3)c2)CCOCC1
InChIKey: ICZDCNYKCROKCL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.64
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(O)c2-c2ccc(CC(C)C)cc2)c1C
InChIKey: UJGJYUSBWCIBJG-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 400.5, ALogP 4.66, HBA 5, HBD 2, PSA 92.43, QED 0.63