lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Cl)cc1
InChIKey: VCQWELBLOBIXGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccccc1
InChIKey: NNBHDRDMPNNEKO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 281.34, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(Cl)c1
InChIKey: CXXYOXYJJIVXSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(NC(=O)C2CN(c3ccccc3)CCN2)cc1
InChIKey: PGJYMBMOPPPBME-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.47, ALogP 1.48, HBA 5, HBD 3, PSA 90.54, QED 0.74
Compound (SMILES): Nc1nc(O)c2c(Sc3ccncc3)c(Cl)ccc2n1
InChIKey: AYMBSJQFXFNWDR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.76, ALogP 3.12, HBA 6, HBD 2, PSA 84.92, QED 0.76
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc(Cl)cc1Cl
InChIKey: OGGSEFOELZZPRD-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonistic activity at Prostanoid EP1 receptor in human was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 307.18, ALogP 4.68, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccccc1B(O)O
InChIKey: ROEQGIFOWRQYHD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 151.96
Compound (SMILES): O=S(=O)(NCCN1CCC(CNC2CCCc3ccc(Cl)cc3C2)CC1)c1cccc2ccccc12
InChIKey: PPVPMIUFXSUMPV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 526.15, ALogP 5.02, HBA 4, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: TWJWHTGPMGTMPW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.56, ALogP 6.42, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Fc1ccc(C(OCC2CCN(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: YVIKPHPWAZNXCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 407.5, ALogP 5.98, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CN(CCO)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: FJHAVJDRZOHMAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 374.24, ALogP 2.96, HBA 6, HBD 2, PSA 74.17, QED 0.72
Compound (SMILES): COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1
InChIKey: DWZAJFZEYZIHPO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.32, ALogP 2.9, HBA 7, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1ccc2nc3ccc(C(=O)O)cn3c(=O)c2c1
InChIKey: PNVRFQIVLRDFMU-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: 50% inhibition of human placental alkaline phosphatase in the presence of 10 mM p-nitrophenyl phosphate as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 270.24, ALogP 1.55, HBA 5, HBD 1, PSA 80.9, QED 0.71
Compound (SMILES): COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O
InChIKey: VJJZJBUCDWKPLC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): N=C(N)c1ccc(CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIKey: XJDVJJDJQXRAOB-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 442.54, ALogP 1.44, HBA 5, HBD 3, PSA 133.42, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)CC(NCC1CN(CCNS(=O)(=O)c3cccc4ccccc34)C1)CCC2
InChIKey: AMQSYOMODAGIDR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Concentration that inhibited 50% of total specific binding of [125I]PYY ligand to human NPY-Y5 receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.67, ALogP 3.9, HBA 4, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): c1ccc(CN2CCC(COC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DBTLGQPWNTVROW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 371.52, ALogP 5.7, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): COc1ccc(OC)c(C#Cc2cccc3nc(N)nc(N)c23)c1
InChIKey: ZWXNKEWDCSTSQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory compound against Wild-type human DHFR.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 320.35, ALogP 2.21, HBA 6, HBD 2, PSA 96.28, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NCc2cccc3nc(N)nc(N)c23)c1
InChIKey: PEPWPBUTUYSCAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory compound against Wild-type human DHFR.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)COc4ccccc4)CC3)cc2)S1
InChIKey: PHWRVDBDMGQAGS-AIBWNMTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.58, ALogP 2.58, HBA 7, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): CN(c1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1O)S(C)(=O)=O
InChIKey: HEFLASZPSAGYOP-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.56, ALogP 1.78, HBA 7, HBD 4, PSA 130.41, QED 0.47
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)Oc4ccc(O)c(NS(=O)(=O)c5ccccc5)c4)CC3)cc2)S1
InChIKey: FIDRIQSPUFCEKZ-SSYAZFEXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 612.73, ALogP 3.04, HBA 10, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)NC(=O)C(Cc1ccccc1)C(N)=O
InChIKey: CPEGVGOUYIEOQS-CPPRBDEGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibitory activity for binding of [125I](Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 678.79, ALogP 2.51, HBA 7, HBD 7, PSA 221.81, QED 0.09
Compound (SMILES): CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)CCc1ccccc1
InChIKey: SSPNCKHREPFWME-AYQJTBPPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibitory activity for binding of [125I](Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 691.83, ALogP 3.31, HBA 7, HBD 6, PSA 195.79, QED 0.07
Compound (SMILES): CCCCOC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1
InChIKey: MHGLIIKLKDVRLO-NGDRWEMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibitory activity for binding of [125I](Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 693.8, ALogP 3.49, HBA 8, HBD 6, PSA 205.02, QED 0.07
Compound (SMILES): CCCN(CCC)C1CC=C(C#C[Si](C)(C)C)CC1
InChIKey: VJEWRCWFWRMYOH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on High Affinity Site of Dopamine receptor D2L
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.53
Compound (SMILES): C#CC1=CCC(N(CCC)CCC)CC1
InChIKey: IOUKEEFTYOZOKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity on High Affinity Site of Dopamine receptor D2L
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 205.34, ALogP 3.22, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC[C@@H]1CN(O)C(=O)[C@@H]1N
InChIKey: BQYATOKWTCCLKI-RFZPGFLSSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 144.17, ALogP -0.43, HBA 3, HBD 2, PSA 66.56, QED 0.49
Compound (SMILES): CCC[C@@H]1CNC(=O)[C@@H]1N
InChIKey: JRFVNQIHALEMHY-PHDIDXHHSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 142.2, ALogP -0.14, HBA 2, HBD 2, PSA 55.12, QED 0.56
Compound (SMILES): N[C@H]1C(=O)N(O)C[C@H]1CO
InChIKey: WMRRUWZRBMCOMQ-IUYQGCFVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 146.15, ALogP -1.85, HBA 4, HBD 3, PSA 86.79, QED 0.38
Compound (SMILES): NC(=O)COc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: GZKAVDLSVAHHNK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 328.75, ALogP 3.12, HBA 4, HBD 2, PSA 85.44, QED 0.77
Compound (SMILES): COc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: WQBMZUUTMWCXCL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.73, ALogP 4.27, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Fc1ccc(C(OCC2CCN(CCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VXPFVQWPGOMCSV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 421.53, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CCN(CC)Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: ZVLYIDBICZMRIN-FIRIVFDPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 588.2, ALogP 4.27, HBA 5, HBD 2, PSA 67.92, QED 0.37
Compound (SMILES): O=C1/C(=C/c2cccc3ccccc23)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: LDINXOXSKGHJMD-FOVHUICESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 70, QED 0.55
Compound (SMILES): COc1ccc(OC)c(CCc2cccc3nc(N)nc(N)c23)c1
InChIKey: KGTZKZCCRKDHPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory compound against Wild-type human DHFR.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 324.38, ALogP 2.6, HBA 6, HBD 2, PSA 96.28, QED 0.75
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2cccc3nc(N)nc(N)c23)c1
InChIKey: NVHYXHSWQXQWAQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory compound against Wild-type human DHFR.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): CCCCn1c(=O)c(=O)[nH]c2cc(Cl)c(Cl)cc21
InChIKey: QXJNKPPTIAJXRY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Compound was evaluated for its binding affinity towards strychnine - insensitive glycine site of NMDA receptor in presence of [3H]- Gly
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.15, ALogP 2.8, HBA 3, HBD 1, PSA 54.86, QED 0.88
Compound (SMILES): O=C(O)C(=O)Nc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: PDRYKDAGURAZEQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.74, ALogP 3.28, HBA 4, HBD 3, PSA 99.52, QED 0.62
Compound (SMILES): CC(C)C[C@@H](C(=O)O)C(=O)N[C@H](CS)Cc1ccccc1
InChIKey: IFDBSSIZDWPRKI-UONOGXRCSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 309.43, ALogP 2.39, HBA 3, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): C[C@@H](C(=O)O)C(=O)N[C@H](CS)Cc1ccccc1
InChIKey: KNPYRNCCTABBPX-KOLCDFICSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.54
Compound (SMILES): O=C(O)CC(=O)N[C@H](CS)Cc1ccccc1
InChIKey: REPVVNYZORKKPQ-JTQLQIEISA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 253.32, ALogP 1.12, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2O)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: AZZPCQDTHBVKKH-JWQCQUIFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 519.05, ALogP 3.14, HBA 5, HBD 3, PSA 84.91, QED 0.47
Compound (SMILES): CCCCCCCCNC(=O)Oc1ccccc1OC(=O)NCCCCCCCC
InChIKey: ZJULVVIDWRIWLF-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Binding affinity against phospholipase A2 of Naja mocambique mocambique
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 420.59, ALogP 6.58, HBA 4, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): CCCCCCCCNC(=O)Oc1ccc(OC(=O)NCCCCCCCC)cc1
InChIKey: CAMCBEDPHQLDAG-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Binding affinity against phospholipase A2 of Naja mocambique mocambique
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.59, ALogP 6.58, HBA 4, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): CCCCCCCCNC(=O)Oc1cccc(OC(=O)NCCCCCCCC)c1
InChIKey: ITXJGAQGOBMOPG-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Binding affinity against phospholipase A2 of Naja mocambique mocambique
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.59, ALogP 6.58, HBA 4, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCCN)C(=O)O)NC1=O
InChIKey: HVMQYPHUUJTRGD-NQPDJVKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1297.58
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWMYGHUEJUXZOJ-XGUZWJOLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1309.59
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: PMJPFGGZUXOYBP-HNXFJGINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 = 3972 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1339.62
Compound (SMILES): COc1cc(N(C)Cc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: RJJKDQLFIKMANF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory compound against Wild-type human DHFR.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 369.43, ALogP 2.46, HBA 8, HBD 2, PSA 108.75, QED 0.68
Compound (SMILES): COc1cc(NCc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: ZHZUQOGDOGCEEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory compound against Wild-type human DHFR.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 355.4, ALogP 2.43, HBA 8, HBD 3, PSA 117.54, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)NCC2CN(c3ccccc3)CCN2)cc1
InChIKey: GIUNEOHGDSNUIQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.49, ALogP 1.27, HBA 5, HBD 3, PSA 90.54, QED 0.69
Compound (SMILES): COc1cccc(N2CCNC(CNC(=O)c3ccc(NS(C)(=O)=O)cc3)C2)c1
InChIKey: HTUZPHQYHWKKIZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.52, ALogP 1.27, HBA 6, HBD 3, PSA 99.77, QED 0.63
Compound (SMILES): CCCCCCCCn1ncn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: VCXBDEQXZPLHBW-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 592.77, ALogP 4.46, HBA 9, HBD 3, PSA 131.14, QED 0.15
Compound (SMILES): CCCCCCCCn1cnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: ZWLKZIOYRNEGOR-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 592.77, ALogP 4.46, HBA 9, HBD 3, PSA 131.14, QED 0.15
Compound (SMILES): CN1CCN(c2cc3c(Nc4cccc(Br)c4)ncnc3cn2)CC1
InChIKey: FTYUEIQBPIWEPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 399.3, ALogP 3.28, HBA 6, HBD 1, PSA 57.18, QED 0.73
Compound (SMILES): CCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SROLEUZTAAWHPK-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity towards Beta-3 adrenergic receptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 551.71, ALogP 4.18, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): CN(C)CCNC(=O)C(=O)Nc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: RFHTWSDKKJXCCZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.88, ALogP 2.88, HBA 5, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): COC(=O)C(=O)Nc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: DITCHBNAFIQQHK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.77, ALogP 3.37, HBA 5, HBD 2, PSA 88.52, QED 0.54
Compound (SMILES): CCOC(=O)Cn1cc2c3c(cccc31)N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccc(C)cc3)cc1)CCC2
InChIKey: TZRBIPIOYRXPEB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human V2 receptors expressed in HEK293 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 571.68, ALogP 7.03, HBA 5, HBD 1, PSA 80.64, QED 0.21
Compound (SMILES): O=C1N=c2cccc(OC[C@@H](O)CNC3CCN(c4ccc(CC5SC(=O)NC5=O)cc4)CC3)c2=N1
InChIKey: CVADJTKHXFHXCN-YMXDCFFPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 509.59, ALogP 0.95, HBA 8, HBD 3, PSA 132.69, QED 0.46
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: UXFNZCRYDMKXGJ-KAYWLYCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 547.1, ALogP 3.83, HBA 5, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): CN(CCO)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: APZJVORBGFQNIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 417.31, ALogP 2.87, HBA 7, HBD 3, PSA 86.2, QED 0.52
Compound (SMILES): CNc1cc2c(Nc3cccc(Cl)c3)ncnc2cn1
InChIKey: KYQINICYADKJGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 285.74, ALogP 3.46, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): O=C1C2NCCC2CN1O
InChIKey: MRXADRBMUOCYNY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 142.16, ALogP -0.8, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)Oc4cccc5nc(O)ccc45)CC3)cc2)S1
InChIKey: CRWDOPXADBGFLN-SYIFMXBLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 508.6, ALogP 2.79, HBA 9, HBD 4, PSA 124.02, QED 0.34
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)c4cccnc4)CC3)cc2)S1
InChIKey: AWMGTFQYJPFJJO-XJDOXCRVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.54, ALogP 2.27, HBA 7, HBD 3, PSA 94.56, QED 0.63
Compound (SMILES): O=C1NC(=O)C(Cc2ccc(N3CCC(NC[C@H](O)c4cccc(Cl)c4)CC3)cc2)S1
InChIKey: WDFPMDURAIDMJI-BGERDNNASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-andrenergic receptor
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 460, ALogP 3.53, HBA 6, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]2SC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: KWCARCTXKURSTI-AJNGGQMLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.52, ALogP 1.55, HBA 5, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): O=C(O)CCNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: ZKLMDMQVDFQTDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.23, ALogP 3.42, HBA 6, HBD 3, PSA 100.03, QED 0.6
Compound (SMILES): CN(CC(=O)O)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: UFGHDYZMVXQBKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 388.23, ALogP 3.05, HBA 6, HBD 2, PSA 91.24, QED 0.69
Compound (SMILES): COc1cc(CCc2cccc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: ICUYNYUOYHOQEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory compound against Wild-type human DHFR.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.41, ALogP 2.61, HBA 7, HBD 2, PSA 105.51, QED 0.7
Compound (SMILES): O=C(O)CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: IGLQVXWYTLQQLP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibit of phosphorylation of a tyrosine/glutamic acid copolymer by epidermal growth factor receptor prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 374.2, ALogP 3.03, HBA 6, HBD 3, PSA 100.03, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(CCOC(=O)N[C@H](CC2CCN(C(=N)N)CC2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)cc1.O=C(O)C(F)(F)F
InChIKey: VCRIAHWGOCIOIE-QRROATJWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 631.73, ALogP -0.6, HBA 9, HBD 8, PSA 249.28, QED 0.08
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2-n2cnnn2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: WCNGOGKCVHFHFY-UTUPBBINSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 633.74, ALogP -2.65, HBA 11, HBD 8, PSA 274.42, QED 0.09
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2cccc(C(=O)O)c2)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: XSEFEJVXAXWARJ-BXIOBRHJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): N=C(N)N1CCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)CC1.O=C(O)C(F)(F)F
InChIKey: PFHBVENWXJZLDP-BXIOBRHJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): CC(C)(C(=O)NC1CCCCC1)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: QSIQDAIODXAVEF-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 475.66, ALogP 5.23, HBA 6, HBD 2, PSA 85.31, QED 0.38
Compound (SMILES): NCCCc1nc(-c2csc3ccccc23)cn2cc(-c3ccccc3)nc12
InChIKey: OZXAASXARKXPPD-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.51, ALogP 5.17, HBA 5, HBD 1, PSA 56.21, QED 0.45
Compound (SMILES): Cc1nc(O)c2c(Sc3ccnc(N(C)C)c3)c(C)ccc2n1
InChIKey: AACJTZPLTQRLEF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human Thymidylate synthase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.43, ALogP 3.56, HBA 6, HBD 1, PSA 62.14, QED 0.79
Compound (SMILES): N=C(N)N1CCCC(C[C@@H](NS(=O)(=O)Cc2ccccc2C(=O)O)C(=O)NCC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1.O=C(O)C(F)(F)F
InChIKey: YKDYVYUTSTUJHL-KTPFQJOXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human Coagulation factor X.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 609.71, ALogP -1.92, HBA 8, HBD 9, PSA 268.12, QED 0.1
Compound (SMILES): O=C1C2CC(CCN2)CN1O
InChIKey: NLHZRQIUZGBVKY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 156.18, ALogP -0.41, HBA 3, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc2ccccc2o1
InChIKey: PBECZJTWMSIKFE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 197.22, ALogP 1.08, HBA 3, HBD 1, PSA 73.3, QED 0.74
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc2ccccc12)c1ccccc1
InChIKey: ISBIFFGNOZDAIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 324.38, ALogP 5.15, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2SC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: KWCARCTXKURSTI-ZQDZILKHSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 394.52, ALogP 1.55, HBA 5, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2SCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: HSNXSUNHPADRNW-YHUYYLMFSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): Cc1ccc(N2CCNCC2)cc1
InChIKey: ONEYFZXGNFNRJH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for Beta-1 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine ventricular muscle in the presence of 1 uM zinterol
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 176.26, ALogP 1.4, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): N[C@H]1CC[C@H](CC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)CC1
InChIKey: MWWWCVRGBAZEPY-MDKPJZGXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 53.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 463.6, ALogP 1.76, HBA 6, HBD 2, PSA 118.8, QED 0.64
Compound (SMILES): Cc1nc(N)ccc1CC(=O)CN1CCCC[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1=O
InChIKey: PPPVZDLBHIHSNX-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.57, ALogP 1.38, HBA 7, HBD 2, PSA 131.69, QED 0.62
Compound (SMILES): Cc1nc(N)ccc1CC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: OCCWKTJASUENNR-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 444.56, ALogP 1.58, HBA 6, HBD 2, PSA 122.46, QED 0.64
Compound (SMILES): Cc1nc(N)ccc1CC(=O)CN1CCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
InChIKey: MQZDCBQJBIAPFM-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki > 397 nM (pChEMBL 6.401000022888184)
Descriptors: MW 430.53, ALogP 1.19, HBA 6, HBD 2, PSA 122.46, QED 0.65
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N[C@H]2CCCCN(CC(=O)Cc3ccc(C(=N)N)cc3)C2=O)c1
InChIKey: BSLKSADIJSFASQ-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.59, ALogP 1.46, HBA 7, HBD 3, PSA 151.88, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc2cc3c(cc2[nH]1)OCO3
InChIKey: DZNHFNWDWYBKBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 240.24, ALogP 0.54, HBA 4, HBD 2, PSA 94.41, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: HCAKSCQUNWRYRV-GCOXHJDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1356.65
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: HQFJNDAJGQZSOD-OPIHQTCISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of mu-selective antagonist binding to opioid receptor of guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1353.65
Compound (SMILES): O=C1C2CC(CN2)CN1O
InChIKey: MNFGGTHYHXZMPO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 142.16, ALogP -0.8, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): COC(=O)COc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: ABVJPTKPDXVKOP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.77, ALogP 3.81, HBA 5, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): COc1ccc2cc(S(N)(=O)=O)[nH]c2c1
InChIKey: WGJXVQVMOKCESQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 226.26, ALogP 0.82, HBA 3, HBD 2, PSA 85.18, QED 0.79
Compound (SMILES): COc1ccc2[nH]c(S(N)(=O)=O)cc2c1
InChIKey: ZRYYCTSRCVQELV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 226.26, ALogP 0.82, HBA 3, HBD 2, PSA 85.18, QED 0.79
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)NCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: WOJLZPBPKJJLAG-KWXIBIRDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibitory activity for binding of [125I](Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 636.75, ALogP 3.7, HBA 6, HBD 7, PSA 190.75, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)NC(=O)CCc1ccccc1
InChIKey: UUAAQZIRHCAOGJ-UPRLRBBYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibitory activity for binding of [125I](Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 635.76, ALogP 3.8, HBA 6, HBD 6, PSA 178.72, QED 0.14
Compound (SMILES): O=C(N[C@H]1CCC[C@H]2SC[C@@H](C(=O)O)N2C1=O)[C@@H](CS)Cc1ccccc1
InChIKey: ASDIXJNGUORFBI-FXUDXRNXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 408.55, ALogP 1.8, HBA 5, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc2ccccc2[nH]1
InChIKey: RYMYQAMZUWJAEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of human carbonic anhydrase II (0.1 nM).
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 196.23, ALogP 0.82, HBA 2, HBD 2, PSA 75.95, QED 0.71
Compound (SMILES): N[C@H]1CC[C@H](CC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)CC1
InChIKey: WQGBFTYZEGFCHP-CUWPLCDZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin (FIIa) determined in vitro
Measurement: Ki = 195.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 435.59, ALogP 1.96, HBA 5, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccccc1O
InChIKey: JSMYHXFFKXKZRN-SBMIAAHKSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]-AMPA from AMPA in rat synaptic membrane
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 265.26, ALogP 0.62, HBA 4, HBD 4, PSA 106.86, QED 0.64
Compound (SMILES): CC(C)(C(=O)NCCc1c[nH]c2ccccc12)c1cn2cc(-c3csc4ccccc34)nc(CCCN)c2n1
InChIKey: VHGLCYBZRVEKLC-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibitory constant on human Somatostatin receptor type 1
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 536.71, ALogP 5.62, HBA 6, HBD 3, PSA 101.1, QED 0.22
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: DVOIJAPNWLCYFS-OWFWTTMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined in a crude membrane preparation from guinea pig brain by displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.61, ALogP 4.89, HBA 5, HBD 2, PSA 70, QED 0.49
Compound (SMILES): CCC(=O)N(Cc1ccccc1OC)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: UCXXGXCXFDKLAY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 567.73, ALogP 4.46, HBA 5, HBD 2, PSA 80.91, QED 0.26
Compound (SMILES): COc1ccccc1CN(C=O)CC(Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: CUZLMXOITHIQRF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 539.68, ALogP 3.68, HBA 5, HBD 2, PSA 80.91, QED 0.27
Compound (SMILES): CC1=CC(N)C(O)C(O)C1O
InChIKey: WZWBJSCSPMLHKQ-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: The compound was tested for the inhibitory activity against alpha-L-Fucosidase in bovine kidney
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 159.19, ALogP -1.64, HBA 4, HBD 4, PSA 86.71, QED 0.32
Compound (SMILES): CS(=O)(=O)NCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: MFZPPYXSYVAHSD-VSGBNLITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 610.18, ALogP 2.48, HBA 6, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): C[C@@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: HBZDOJHKUXRMEL-KPGYKUMBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 547.1, ALogP 3.48, HBA 5, HBD 3, PSA 84.91, QED 0.42
Compound (SMILES): C[C@H](O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: HBZDOJHKUXRMEL-GJJMEYSYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH as a radioligand in HEK293 cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 547.1, ALogP 3.48, HBA 5, HBD 3, PSA 84.91, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2ccccn2)cs1
InChIKey: SDGJJDKFCDDMKK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical membrane
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 296.36, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CCCN1CCc2ccc(Cl)c(Cl)c2C1
InChIKey: SAJGAHMNHVAXSQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibition of rabbit adrenal phenylethanolamine N-methyl-transferase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.16, ALogP 3.76, HBA 1, HBD 0, PSA 3.24, QED 0.77