lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c3c(c(C)[n+](C)c12)CCN3c1ccccc1C.[I-]
InChIKey: IQBCFJJLWYBXSH-UHFFFAOYSA-M
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.43, ALogP 3.98, HBA 2, HBD 0, PSA 16.35, QED 0.66
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(NC[Si](C)(C)c2ccccc2C)c1
InChIKey: MXWIIMICYNSMLT-UKTHLTGXSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: Compound was evaluated for the inhibition of pig liver microsomal squalene epoxidase.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.73
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(=O)CC
InChIKey: UCQSWSSAMLXKRN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.84, ALogP 2.9, HBA 6, HBD 1, PSA 94.47, QED 0.77
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCCC1
InChIKey: MRGFIKKMPYGMGF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OCCOC
InChIKey: XTELADPHRDQWCD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 421.86, ALogP 4.22, HBA 7, HBD 1, PSA 74.73, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
InChIKey: UCSSQROSBFPVKH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro vascular endothelial growth factor receptor 1 inhibitory activity at 2 uM of ATP.
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 393.8, ALogP 3.91, HBA 7, HBD 2, PSA 85.73, QED 0.59
Compound (SMILES): O=C(O)CCCC/C=C(\c1ccc(-c2nc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)co2)cc1)c1cccnc1
InChIKey: VAHRCTHWRYPGTD-GFXGDVFHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro for antagonistic activity against thromboxane synthase receptor
Measurement: Kd = 165.4 nM (pChEMBL 6.78000020980835)
Descriptors: MW 566.03, ALogP 5.59, HBA 7, HBD 2, PSA 139.46, QED 0.22
Compound (SMILES): O=C(NC1CCCC1)OC[C@H]1OC(n2cnc3c(NC4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: YRPWUOMFKIPEQE-DNTSPBFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 448.48, ALogP 0.32, HBA 11, HBD 4, PSA 152.88, QED 0.49
Compound (SMILES): O[C@@H]1[C@@H](CO/C(S)=N/C2CCCC2)OC(n2cnc3c(NC4CCOC4)ncnc32)[C@@H]1O
InChIKey: YRUUGLUKUAGYBH-DNTSPBFFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]CCPA as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 464.55, ALogP 0.89, HBA 11, HBD 4, PSA 136.14, QED 0.28
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c(CN)c1
InChIKey: SBWNTOAALXMENS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 544.56, ALogP 4.68, HBA 7, HBD 2, PSA 116.31, QED 0.35
Compound (SMILES): CCc1ccc(/C=C/S(N)(=O)=O)cc1C(=O)c1ccccc1
InChIKey: IFODKGWTTXTEEP-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 315.39, ALogP 2.74, HBA 3, HBD 1, PSA 77.23, QED 0.86
Compound (SMILES): Cc1ccc(/C=C/S(N)(=O)=O)cc1C(=O)c1ccccc1
InChIKey: UJXJXKNZLMNXGG-MDZDMXLPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of PGE-2 generation by LPS-stimulated monocytes isolated from human blood.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.37, ALogP 2.49, HBA 3, HBD 1, PSA 77.23, QED 0.88
Compound (SMILES): COc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: LDCRJXLYXZVDCM-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 = 19 nM (pChEMBL 7.71999979019165)
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)cccc2n1Cc1c(Cl)cccc1Cl
InChIKey: AXRTZAZDPVBRMQ-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 435.26, ALogP 3.44, HBA 5, HBD 2, PSA 111.62, QED 0.44
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: AYKDMPODBQYOKS-LLVKDONJSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 381.26, ALogP 4.34, HBA 4, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: IAYFRXOMWAZQGV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transfected with cDNA of human Cholecystokinin type B receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 585.66, ALogP 5.42, HBA 4, HBD 2, PSA 105.82, QED 0.25
Compound (SMILES): CCCCOc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: WBLXBGFONZZALG-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 327.38, ALogP 3.39, HBA 4, HBD 3, PSA 97.43, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.N=C(N)Nc1ccc(C(=O)Oc2ccc(Br)cc2)cc1
InChIKey: YOTDBDBXMBKVSY-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 334.17, ALogP 2.97, HBA 3, HBD 3, PSA 88.2, QED 0.35
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1Cl
InChIKey: KZWQCRDNTGUQEL-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through DOC/PC assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 400.82, ALogP 2.78, HBA 5, HBD 2, PSA 111.62, QED 0.47
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1cccc2ccccc12
InChIKey: OCZWKLXXLNWSDH-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.43, ALogP 3.28, HBA 5, HBD 2, PSA 111.62, QED 0.35
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)N[C@@H](C)C(=O)O)c1Cl
InChIKey: LOEPGBRKFZEPCZ-JTQLQIEISA-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 367.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: AYKDMPODBQYOKS-NSHDSACASA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.26, ALogP 4.34, HBA 4, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCC(=O)O)c1Cl
InChIKey: QSMQSFSRWWOFAN-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.21, ALogP 3.86, HBA 3, HBD 3, PSA 78.43, QED 0.76
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(c4cccc5cccnc45)CC1CC3)CO2
InChIKey: NDBSQHOHKNHYKI-CBNMVNINSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.5, ALogP 4.7, HBA 5, HBD 0, PSA 43.82, QED 0.62
Compound (SMILES): COc1cccc2c1O[C@@H](CN1[C@@H]3CC[C@H]1C[C@](O)(c1ccccn1)C3)CO2
InChIKey: WFPWGYYPRZNZTA-DVSDUFGPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity of compound towards 5-hydroxytryptamine 1A receptor was evaluated by [35S]GTP-gamma-S, stimulated cAMP assay
Measurement: IC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 382.46, ALogP 2.74, HBA 6, HBD 1, PSA 64.05, QED 0.88
Compound (SMILES): O=C(/C=C/C(=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: AJIAOWVCYKDFGH-KBJNHENKSA-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 702.98, ALogP 8.47, HBA 6, HBD 0, PSA 59.08, QED 0.16
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(O[C@@H](C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: GWHFRTCCSTUDBC-ZDUSSCGKSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 380.4, ALogP 2.52, HBA 5, HBD 2, PSA 111.62, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nccs3)cc2)c1C
InChIKey: KKLQZLPUGNIANZ-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 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 411.51, ALogP 4.88, HBA 6, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(c4ccc(Cl)c(Cl)c4)CC1CC3)CO2
InChIKey: BHOQAPSNFDJZNW-ABHNRTSZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity of compound against serotonin transport by HC5-5-HT transporter
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 432.35, ALogP 5.46, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2O)c1C
InChIKey: PEIJQOZFRKLCAI-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 400.5, ALogP 4.66, HBA 5, HBD 2, PSA 92.43, QED 0.63
Compound (SMILES): COc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: CEQZTVDVWMGLDZ-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 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 414.53, ALogP 4.97, HBA 5, HBD 1, PSA 81.43, QED 0.59
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1-c1ccccc1
InChIKey: KFJOAXDOAYZVOY-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.47, ALogP 3.8, HBA 5, HBD 2, PSA 111.62, QED 0.32
Compound (SMILES): CSc1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1
InChIKey: SOKZUMXDTXODPI-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 322.46, ALogP 5.45, HBA 4, HBD 0, PSA 17.3, QED 0.47
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-n3cccn3)cc2)c1C
InChIKey: FSKHGCPUJBTSRI-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 394.46, ALogP 3.94, HBA 6, HBD 1, PSA 90.02, QED 0.55
Compound (SMILES): CSc1ccc(-c2nc3sccn3c2-c2ccccc2)cc1
InChIKey: LGGOJTFFASIAEW-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 322.46, ALogP 5.45, HBA 4, HBD 0, PSA 17.3, QED 0.47
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FBGWHCFPQBQYNU-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 366.37, ALogP 2.13, HBA 5, HBD 2, PSA 111.62, QED 0.49
Compound (SMILES): CCOC(=O)c1csc2nc(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)n12
InChIKey: DAWMTLYDEHXOQA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.52, ALogP 4.31, HBA 7, HBD 0, PSA 77.74, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)nc3sc4ccccc4n23)cc1
InChIKey: TZEWPOKPSDQKJZ-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): Cc1cn2c(-c3ccccc3)c(-c3ccc(S(C)(=O)=O)cc3)nc2s1
InChIKey: LHHQTSWMKWHJJH-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.48, ALogP 4.44, HBA 5, HBD 0, PSA 51.44, QED 0.54
Compound (SMILES): C1=C(CCN2CCOCC2)c2ccccc2/C1=C\c1cccc2ccccc12
InChIKey: RTRAPBQOJODDGH-NKFKGCMQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]SR-141,716A ligand
Measurement: Ki = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 367.49, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): COc1ccc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc1
InChIKey: DFUWEQVEBOXBPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human Dihydrofolate reductase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 336.4, ALogP 1.76, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3
InChIKey: KNMOJBKUTVKLMX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human Dihydrofolate reductase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 350.38, ALogP 1.88, HBA 7, HBD 2, PSA 120.25, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3sccn3c2-c2ccccc2)cc1
InChIKey: PBVNPUDMDSWVMI-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 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 354.46, ALogP 4.13, HBA 5, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): CC1=C(CCN2CCOCC2)c2ccccc2/C1=C\c1cccc2ccccc12
InChIKey: XVYHROZUQPHJKX-DIBXZPPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]SR-141,716A ligand
Measurement: Ki = 2178 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.52, ALogP 5.89, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NOCc2ccccc2)c1Cl
InChIKey: NTVDNFZZUDOSTQ-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 401.29, ALogP 5.91, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): C[C@@H]1CN(C/C=C/c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-FIHPSEJCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity determined on Opioid receptor delta 1 in Guinea pig brain membranes using radioligand [3H]DADLE
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC1CN(C[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)cc2)CCC1(C)c1cccc(O)c1
InChIKey: SMGWBMWVMICQEZ-NXYCWYFDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membranes using radioligand [3H]U-69593
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 486.66, ALogP 5.06, HBA 4, HBD 3, PSA 72.8, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F
InChIKey: CCVDPDRPPMKLTE-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 318.28, ALogP 3.14, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Oc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: NZGQHKSLKRFZFL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 202.21, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.79
Compound (SMILES): CCCc1ccc(S(N)(=O)=O)cc1
InChIKey: CICCMHNIYTXWRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to GST-fused human carbonic anhydrase-2 expressed in Escherichia coli BL21 codon plus cells assessed as dissociation constant by SPR method
Measurement: Kd = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 199.28, ALogP 1.29, HBA 2, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(Cl)cc1Cl)C3
InChIKey: HDEAPWLQMIYFKW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against recombinant human Dihydrofolate reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.26, ALogP 3.05, HBA 6, HBD 2, PSA 93.95, QED 0.72
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncccn3)cc2)c1C
InChIKey: AZYAXQRVKZNKCU-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.47, ALogP 4.22, HBA 6, HBD 1, PSA 97.98, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cccnc3)cc2)c1C
InChIKey: DUTMOISDZUUDON-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 405.48, ALogP 4.82, HBA 5, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NOC(C)(C)C)c1Cl
InChIKey: WWZFRSNOVPDPTP-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 367.28, ALogP 5.51, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COC(=O)n1c(C(=O)NC2C(=O)N(CC(=O)N(c3ccccc3)C(C)C)c3ccccc3N(c3ccccc3)C2=O)cc2ccccc21
InChIKey: SNVSYPLFUFXAES-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transfected with cDNA of human Cholecystokinin type B receptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 643.7, ALogP 5.51, HBA 7, HBD 1, PSA 121.26, QED 0.23
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(OCC(=O)[O-])c2-c2ccc(CC(C)C)cc2)c1C.[Li+]
InChIKey: FBLYWBXYVRVGBE-UHFFFAOYSA-M
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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.54, ALogP 4.42, HBA 6, HBD 2, PSA 118.73, QED 0.49
Compound (SMILES): Cc1ccc(Oc2ccccc2)c(O)c1
InChIKey: HUPPMDCSGSHZHI-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 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 200.24, ALogP 3.49, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccccc1
InChIKey: ZVTLRRZWZYDDLD-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 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 220.66, ALogP 3.84, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): Oc1ccccc1Oc1ccccc1
InChIKey: KDTZBYPBMTXCSO-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 = 24515 nM (pChEMBL 4.610000133514404)
Descriptors: MW 186.21, ALogP 3.18, HBA 2, HBD 1, PSA 29.46, QED 0.78
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-CBBWQLFWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Binding affinity against aminopeptidase N from pig kidney
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 557.63, ALogP -1.83, HBA 10, HBD 8, PSA 250.49, QED 0.09
Compound (SMILES): O=C(CCC(=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: XZOSATCOBKLHCF-YPMSWROLSA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 705, ALogP 8.69, HBA 6, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCN1CC[C@]24CCCC[C@H]2[C@H]1Cc1ccc(O)cc14)CC3
InChIKey: PNJOCKWLEAAKCR-QTIGFWLISA-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 526.77, ALogP 6.3, HBA 4, HBD 2, PSA 46.94, QED 0.49
Compound (SMILES): c1cc2c(cc1OCCCCCCCCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NDMWWBDABLNMKI-YMWIEQFASA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 761.19, ALogP 11.98, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=C(CCCCCCCCCCC(=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: WFMQFEDXEBTDHZ-NTASORKHSA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 817.21, ALogP 11.82, HBA 6, HBD 0, PSA 59.08, QED 0.09
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(/C=C/C(=O)O)cccc2n1Cc1ccccc1
InChIKey: SJWCGAHRKDSEKC-ZHACJKMWSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: Compound was evaluated to inhibit human secretory pancreatic Phospholipase A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.38, ALogP 2.76, HBA 4, HBD 2, PSA 102.39, QED 0.4
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1C
InChIKey: MEPWUVRGPZZAFY-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 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 350.46, ALogP 4.01, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
InChIKey: NLGSHZDQUKRUEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition affinity against 5-HT-1B receptor in rat frontal cortex using radio binding assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.57, ALogP 4.73, HBA 7, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Br)c1Br
InChIKey: OMYZFHYKAPRFFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 675.58, ALogP 7.47, HBA 3, HBD 2, PSA 49.69, QED 0.26
Compound (SMILES): COC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: IZZWHVDZJOINFQ-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.18, ALogP 4.83, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: XZRBUFDWBARYKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of the human Prostaglandin G/H synthase 2 was determined by thin-layer chromatography assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 309.2, ALogP 4.41, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1c(Br)cc(Br)c(Br)c1O
InChIKey: OBMWDTFRQJRRIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 596.69, ALogP 6.7, HBA 3, HBD 2, PSA 49.69, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2onc(C)c2C)c1-c1ccc(CC(C)C)cc1
InChIKey: WMSWZMPVHFODLW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.53, ALogP 4.97, HBA 5, HBD 1, PSA 81.43, QED 0.59
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(c4cccc5ccccc45)CC1CC3)CO2
InChIKey: ZIQRGFPFGAMDTI-HRTMPFAESA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.52, ALogP 5.31, HBA 4, HBD 0, PSA 30.93, QED 0.58
Compound (SMILES): CCOC(=O)CNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: PJIFNHKMESUGJK-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.26, ALogP 4.34, HBA 4, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): COC(=O)CNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: YMFGAYPNXNJNBI-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.23, ALogP 3.95, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NNCc2ccccc2)c1Cl
InChIKey: RBGFKEUJCNZJPL-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.31, ALogP 5.48, HBA 3, HBD 3, PSA 53.16, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NC=O)c1C
InChIKey: FKVOCBWXIVWZAI-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.53, ALogP 4.53, HBA 5, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): O=C(NCCOC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: AGFZKGRTVAVKSP-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.41, ALogP 2.02, HBA 9, HBD 6, PSA 190.69, QED 0.16
Compound (SMILES): Nc1cc2nc3ccccc3oc-2cc1=O
InChIKey: RDJXPXHQENRCNG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.21, ALogP 1.88, HBA 4, HBD 1, PSA 69.12, QED 0.46
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCc2ccccc2)c1Cl
InChIKey: KQUGWHSHDAHRQE-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.32, ALogP 6.02, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): CNC(=O)Nc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: WXGGHALEIFGNJC-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 456.57, ALogP 4.71, HBA 5, HBD 3, PSA 113.33, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(OCCO)c2-c2ccc(CC(C)C)cc2)c1C
InChIKey: MREAACATPHJTCH-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.55, ALogP 4.33, HBA 6, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)c(-c2ccc(CC(C)C)cc2)c1
InChIKey: STXYWCUVVCJPIR-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 441.55, ALogP 4.92, HBA 5, HBD 2, PSA 101.3, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: SNFVIMYTLXUEIE-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.52, ALogP 4.54, HBA 5, HBD 2, PSA 98.22, QED 0.59
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(N(C)C(C)C)cc2)c1C
InChIKey: JMOKQTVZMIQIBR-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.52, ALogP 4.6, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2onc(C)c2C)c(-c2ccc(CC(C)C)cc2)c1
InChIKey: BQSXQTQIKFVINS-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 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 414.53, ALogP 4.97, HBA 5, HBD 1, PSA 81.43, QED 0.59
Compound (SMILES): CC(CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: TXVBBLNFLUZGIT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Evaluated against recombinant human Protein kinase C beta 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.25
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(NC(C)C)cc2)c1C
InChIKey: BKAUHGLDNGNVCA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.49, ALogP 4.58, HBA 5, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(OCc3ccccc3)cc2)c1C
InChIKey: ZYLOLYHYEVOCLC-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 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 434.52, ALogP 5.34, HBA 5, HBD 1, PSA 81.43, QED 0.42
Compound (SMILES): CCCc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: PTGBBGYJNDIZFK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.47, ALogP 4.71, HBA 4, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): COCCCNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: ZMMGBIJMLCNSOV-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 367.28, ALogP 4.81, HBA 3, HBD 2, PSA 50.36, QED 0.69
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
InChIKey: CBUNQTSLJBKXPU-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 415.32, ALogP 5.85, HBA 3, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CN)cc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: PXNZUHVECWMTOA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 456.57, ALogP 3.85, HBA 6, HBD 3, PSA 127.32, QED 0.47
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NCC(=O)O)cc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: UPBVUQPHGQJPJX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.55, ALogP 4.45, HBA 6, HBD 3, PSA 121.53, QED 0.43
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1
InChIKey: XUSZOVSAUPFWTP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 328.8, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.74
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2cc3ccccc3[nH]2)c1C
InChIKey: DDHYLTHTVGYIBP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to inhibit ET-1 induced contractions in rabbit carotid artery rings (Endothelin B receptor) was determined in an in vitro functional assay.
Measurement: Ki = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 367.43, ALogP 4.24, HBA 4, HBD 2, PSA 87.99, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: NMMUPISIPKSYHD-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.25, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CCC(C)C)cc2)c1C
InChIKey: GFTLLUJPMHVZEC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cerebellum (Endothelin B receptor)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 398.53, ALogP 5.35, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)(C)C)cc2)c1C
InChIKey: KQHAPBNZGYGMEI-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 398.53, ALogP 5.35, HBA 4, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)n(Cc2ccccc2)c2cccc(OCC(=O)O)c12
InChIKey: UWZIPJAIHVSDQU-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 392.41, ALogP 2.7, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): COc1ccc(Oc2ccc(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: DVXQBCRUUBQFJH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 1087.14
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: DTOHVNJSMVBCGT-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 503.62, ALogP 6.21, HBA 5, HBD 2, PSA 101.3, QED 0.3
Compound (SMILES): CN1C(=O)CC(c2ccc(N)cc2)C1=O
InChIKey: QMQMEAAIWVAXHW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 204.23, ALogP 0.74, HBA 3, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): CC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: MAUIJSRGENXQBY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 204.23, ALogP 0.57, HBA 3, HBD 2, PSA 72.19, QED 0.52