lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccc(Cl)c3)cccc21
InChIKey: ZKSWYOPZGOHBCQ-CCEZHUSRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 531.03, ALogP 5.66, HBA 4, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): CC1C(=O)N(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc21
InChIKey: DTCXOTGYJKUACG-SDNWHVSQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 565.48, ALogP 6.32, HBA 4, HBD 1, PSA 83.55, QED 0.28
Compound (SMILES): CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)cccc21
InChIKey: PGBOUHOHRYNTKF-UXBLZVDNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 551.4, ALogP 5.44, HBA 4, HBD 1, PSA 83.55, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: FBMLUXABXAEURE-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 552.53, ALogP 4.36, HBA 5, HBD 2, PSA 103.78, QED 0.27
Compound (SMILES): O=c1[nH]c(/C=C/c2ccc(Br)cc2)nc2ccccc12
InChIKey: UDWJYEMKNGMDSS-JXMROGBWSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.18, ALogP 3.86, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(C#N)c1
InChIKey: YIQNROYJCYQWIM-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.47, ALogP 3.61, HBA 6, HBD 4, PSA 154.9, QED 0.31
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(Cl)c1
InChIKey: CUPKVALESCTXBT-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.91, ALogP 4.39, HBA 5, HBD 4, PSA 131.11, QED 0.3
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCc2ccc(-c3ccccc3)cc2)c(Br)c1
InChIKey: UOLFBZYNLRKEKZ-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 549.36, ALogP 4.5, HBA 5, HBD 4, PSA 131.11, QED 0.27
Compound (SMILES): Cc1cc(NC(=O)[C@@](C)(N)COP(=O)(O)O)ccc1OCCc1ccc(-c2ccccc2)cc1
InChIKey: UMJJDEOZEVVCOC-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 484.49, ALogP 4.05, HBA 5, HBD 4, PSA 131.11, QED 0.32
Compound (SMILES): CCN(C(=O)c1cnc(-c2ccc(C#N)cc2C)cn1)c1ccc(OC)nc1
InChIKey: ZKKNPTBHTDGIHV-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 3.39, HBA 6, HBD 0, PSA 92, QED 0.68
Compound (SMILES): COCCN(C(=O)c1cnc(-c2ccc(C#N)cc2C)cn1)c1ccc(OC)nc1
InChIKey: WKYGORFDNJDYEA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 3.02, HBA 7, HBD 0, PSA 101.23, QED 0.6
Compound (SMILES): COc1ccc(N(C(=O)c2cnc(-c3cccc(C)c3C)cn2)C(C)C)cn1
InChIKey: OEBYQAZSQJUSMJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.46, ALogP 4.22, HBA 5, HBD 0, PSA 68.21, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)n(-c2ccccc2)n1
InChIKey: UYFZFNBZWUNCQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 533.59, ALogP 6.32, HBA 6, HBD 4, PSA 129.72, QED 0.21
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)cc1
InChIKey: DGDQMZKPMBIFOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activity of test compounds was determined by fluorescence resonance energy transfer (FRET) using synthetic peptides labelled with both donor and acceptor fluorophores (Z-LYTE, Invitrogen). Recombinant, phosphorylated p38 MAPK (MAPK12:Millipore) was diluted in HEPES buffer, mixed with compound at the desired final concentrations and incubated for 2 hr at RT. The FRET peptide (2 uM) and ATP (100 uM) were next added to the enzyme/compound mixture and incubated for 1 hr. Development reagent (protease) was added for 1 hr prior to detection in a fluorescence microplate reader. The site-specific protease only cleaves non-phosphorylated peptide and eliminates the FRET signal. Phosphorylation levels of each reaction were calculated using the ratio of coumarin emission (donor) over fluorescein emission (acceptor) with high ratios indicating high phosphorylation levels and low ratios indicating low phosphorylation levels.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 547.62, ALogP 6.63, HBA 6, HBD 4, PSA 129.72, QED 0.19
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)n(C)c34)c3ccccc23)cc1
InChIKey: JIFZZVZROIFPKB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in baculovirus system
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 561.65, ALogP 6.64, HBA 7, HBD 3, PSA 118.86, QED 0.22
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2Cl)CC1
InChIKey: JFBTWUTWFGXZLY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.3, ALogP 4.39, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3OC)cc2Cl)CC1
InChIKey: WKPWPQPLJKMEQY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.88, ALogP 3.74, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccc(C)cc3)cc2Cl)CC1
InChIKey: UPEXLJSFWIFHBM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO-K1 cells assessed as inhibition of acetylcholine-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.89, ALogP 4.04, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FNVZIUZHHCMTFP-OXJNMPFZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 436.36, ALogP 4.83, HBA 3, HBD 1, PSA 66.06, QED 0.64
Compound (SMILES): CC[C@@H]1c2c[nH]nc2C[C@H](c2ccc(Cl)cc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PUBWZOHDDYWHMC-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.36, ALogP 5.16, HBA 3, HBD 1, PSA 66.06, QED 0.61
Compound (SMILES): CC[C@H]1Cc2n[nH]cc2[C@@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LBUIKNKQOBTCII-BLLLJJGKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assessed as amyloid beta40 level after 2 hrs by ELISA
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 353.88, ALogP 3.54, HBA 3, HBD 1, PSA 66.06, QED 0.91
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCNC(=O)OCc2ccccc2)C(=O)NO)cc1
InChIKey: YAYGKNVDBLFWFW-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM-17 in human SKOV3 cells transfected with luciferase gene assessed as inhibition of EGF-induced sALCAM release incubated for 30 mins prior to EGF induction measured after 18 hrs by ELISA
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 475.52, ALogP 1.56, HBA 7, HBD 4, PSA 143.06, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: MWMRJYLEVAWDDL-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 471.49, ALogP 0.93, HBA 7, HBD 3, PSA 142.11, QED 0.21
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCN2C(=O)c3ccccc3C2=O)C(=O)NO)cc1
InChIKey: WMJKIJLFVOMJDF-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 by fluorometric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.6, ALogP 2.3, HBA 7, HBD 2, PSA 133.32, QED 0.2
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(C5CCOCC5)nc(N5C6CCC5COC6)n4)cc3)cc2)CC1
InChIKey: QUBPQLLMMSZSGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 640.79, ALogP 4.61, HBA 9, HBD 2, PSA 125.05, QED 0.38
Compound (SMILES): CC(=O)N1CCC(c2[nH]nc(-c3ccc(F)cc3)c2-c2ccncc2)CC1
InChIKey: SKZVJZQVXSCUCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp technique
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 364.42, ALogP 4, HBA 3, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCS(=O)(=O)CC6)c(F)c5)c4n3)cn2)CC1
InChIKey: JVJAREODIMVDGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 564.66, ALogP 3.62, HBA 8, HBD 0, PSA 82.53, QED 0.36
Compound (SMILES): Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1
InChIKey: IBPVXAOOVUAOKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST tagged JAK3 protein after 60 mins using FITC-GGEEEEYFELVKKKK-NH2 substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 490.56, ALogP 4.2, HBA 7, HBD 1, PSA 68.1, QED 0.45
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NYFHLMPBJJJPCI-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.42, ALogP 3.35, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: XQRUWZMHPKNIDA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to Kdr by scintillation proximity assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.45, ALogP 3.87, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIKey: BTFCCPKDGZFGPR-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of LPS-induced MK2 phosphorylation in human whole blood treated 30 mins before LPS challenge measured after 45 mins by FACS analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 434.45, ALogP 3.87, HBA 5, HBD 1, PSA 68.92, QED 0.53
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WWMWBLWTLDFTOG-ARFHVFGLSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.83, ALogP 1.28, HBA 8, HBD 2, PSA 115.03, QED 0.68
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)c(Cl)c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WIFKLHLTMFBZJV-ARFHVFGLSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 thymidine kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.27, ALogP 1.93, HBA 8, HBD 2, PSA 115.03, QED 0.64
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccccn4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: KEBQIHFEQIBHOQ-RRFJBIMHSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 370.37, ALogP 0.02, HBA 9, HBD 2, PSA 127.92, QED 0.66
Compound (SMILES): Cc1cc2c(cc1C)C(=O)CC1(CCN(C(=O)c3cc(C)c4[nH]ncc4c3)CC1)O2
InChIKey: PQQBCUZITMWICX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat recombinant ACC1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.48, ALogP 4.13, HBA 4, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): c1ccc(-c2ccc(CCc3nc(CC4CCCC4)c[nH]3)cc2)nc1
InChIKey: SARUJZSBTHIJFH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 331.46, ALogP 4.99, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccccn3)cc2)n1
InChIKey: WVAKRQOMAINQPU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccnc3)cc2)n1
InChIKey: XIDSDIGHYCDNCQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccncc3)cc2)n1
InChIKey: MWYNMVOIARFUJK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 333.48, ALogP 5.24, HBA 2, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C)n3)cc2)n1
InChIKey: VJXWSROEQCKQGJ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 347.51, ALogP 5.54, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1
InChIKey: MHJBZVSGOZTKRH-IZHYLOQSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.5, ALogP 5.36, HBA 3, HBD 2, PSA 41.49, QED 0.41
Compound (SMILES): Cc1cncc(CC2=C(CCN(C)C)Cc3ccccc32)n1
InChIKey: IVVSQFRLZUQKBC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): CCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZSNFEMNRWFDMNU-HOTMZDKISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using isomaltase as substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: DMKMKCDASKTBRN-GBTQTLIESA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 460.29, ALogP 1.68, HBA 8, HBD 2, PSA 115.03, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)cc1/C=C/Br
InChIKey: MNYPSYJHVXNBMF-CGXZTUQUSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of Drosophila melanogaster multifunctional deoxynucleoside kinase assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 494.73, ALogP 2.34, HBA 8, HBD 2, PSA 115.03, QED 0.56
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(O)n3)cc2)n1
InChIKey: CQGYWEOGNSVKSP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.48, ALogP 4.94, HBA 3, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(N)n3)cc2)n1
InChIKey: CDWIMKPECRQBRI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 348.49, ALogP 4.82, HBA 3, HBD 2, PSA 67.59, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C#N)n3)cc2)n1
InChIKey: MVQMDJWCPZYYJP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 358.49, ALogP 5.11, HBA 3, HBD 1, PSA 65.36, QED 0.64
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: KYTBMJJCUATLFE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 351.47, ALogP 5.37, HBA 2, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3ccns3)cc2)n1
InChIKey: GRCKAQPBPSKRBX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: LOJBBIAOHTVLEF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Leu858Arg mutant by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 368.23, ALogP 4.87, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): CCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: UATWOAYHIISFBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.25, ALogP 5.09, HBA 3, HBD 2, PSA 54.02, QED 0.67
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1
InChIKey: JUOGTZUVNDFPCE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 505.06, ALogP 6.47, HBA 6, HBD 3, PSA 85.33, QED 0.19
Compound (SMILES): Cc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21
InChIKey: LLKGAHXEIBHUNC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): Cc1cnc(CC2=C(CCN(C)C)Cc3ccccc32)cn1
InChIKey: LCEUDZGEEHIOMS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2ccccc21
InChIKey: QKNADAQNYDFJFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccccc2C1
InChIKey: JYRXHQCPLUTCMM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CN(C)CCC1=C(Cc2ncccn2)c2ccccc2C1
InChIKey: SNPICWUEPVAZAM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CNCWFVJLRHKDJX-RMPHRYRLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using isomaltase as substrate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CC(=O)N1CCCC1(Cc1ccc(S(C)(=O)=O)cc1)C(=O)OCc1ccccc1
InChIKey: XFXZWVGQXNFWDE-UHFFFAOYSA-N
Target: Solute carrier family 12 member 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63633
Assay: Antagonist activity of rat KCC2 transporter expressed in human SK-Hep cells assessed as inhibition of N-ethylmaleimide-mediated Rb+ influx after 10 mins by atomic absorption spectroscopy
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.51, ALogP 2.76, HBA 5, HBD 0, PSA 80.75, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)CC1
InChIKey: FBNCSUZBGQASMG-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 478.47, ALogP 1.57, HBA 6, HBD 0, PSA 93.22, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3F)c2n(C)c1=O
InChIKey: GYWNOAVEKDTRBQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity to Lck by scintillation proximity assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.46, ALogP 3.73, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3csnn3)cc2)n1
InChIKey: APZIDMYPKSRDGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 340.5, ALogP 4.69, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnsc3)cc2)n1
InChIKey: WAJFKFSHTYDHTE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 339.51, ALogP 5.3, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cnccn3)cc2)n1
InChIKey: WMYBOXWNDQSHHB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 334.47, ALogP 4.63, HBA 3, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cccn3)cc2)n1
InChIKey: IHPQVRDFFGMWRN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 322.46, ALogP 4.36, HBA 3, HBD 1, PSA 46.5, QED 0.7
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3cncn3)cc2)n1
InChIKey: FUZUDDMIKYZEQI-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ccnn3)cc2)n1
InChIKey: KEVUKBLXWDZLED-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 323.44, ALogP 3.75, HBA 4, HBD 1, PSA 59.39, QED 0.72
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2nccc(Nc3cccc(Br)c3)c2c1
InChIKey: PHFAEZLTGYDQNR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 427.35, ALogP 5.02, HBA 4, HBD 2, PSA 57.26, QED 0.56
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: QKNUBNZRMFTLIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR by HTRF assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 428.33, ALogP 4.42, HBA 5, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: ZQYQKUIFZATHRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 392.46, ALogP 4.01, HBA 6, HBD 1, PSA 61.84, QED 0.42
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCCO)c(N)n2)cc1
InChIKey: PBMMEMHFZBWZEJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 519.09, ALogP 6.86, HBA 6, HBD 3, PSA 85.33, QED 0.17
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2ccccc21
InChIKey: VNNFGZRIODMCIW-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1nccs1
InChIKey: DTQWVENQVGQFAP-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 298.46, ALogP 4.21, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1csc([C@H](C)C2=C(CCN(C)C)Cc3ccccc32)n1
InChIKey: SQDIKQKCDLMHCF-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: CZXWYWSRENNIBD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 293.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2Cc1cnccn1
InChIKey: VWGHJDXVTAUEQY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 309.41, ALogP 2.99, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(Cl)cc2C1
InChIKey: UUEDQZRCAVWNIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCc1nc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: QMCIWSPCULJWEO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GNRH receptor assessed as inhibition of D-Trp6-GNRH-induced IP accumulation after 1 hr by rapid filtration assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.64, ALogP 5.21, HBA 5, HBD 1, PSA 52.46, QED 0.45
Compound (SMILES): N[C@H](CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-RXMQYKEDSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): NC(CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Agonist activity at rat mGlu8 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular inositol phosphate accumulation after 1 hr by scintillation counting
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CCC(=O)O)C(=O)O
InChIKey: CIOKCIBFBZYLCA-YFKPBYRVSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist activity at mGlu6 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 239.16, ALogP -0.47, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)CC(=O)O)C(=O)O
InChIKey: QNZCMPXFRMGKRU-BYPYZUCNSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 225.14, ALogP -0.86, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: DLVFFQFYLIFWPT-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 305.39, ALogP 3.02, HBA 3, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-n3ncnn3)cc2)n1
InChIKey: GMVHACDFLPWRML-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 324.43, ALogP 3.15, HBA 5, HBD 1, PSA 72.28, QED 0.72
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(N3CCCCC3)cc2)n1
InChIKey: OMPTWLRWWRWONS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293 cells coexpressing AEQ over 10 mins by aequorin bioluminescence assay relative to D-Tyr6-betaAla11-Phe13-Nle14-bombesin
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 339.53, ALogP 5.16, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): C#Cc1cccc(Nc2ccnc3cc(OC)c(OC)cc23)c1
InChIKey: WMAOMQUWVSXRPR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 304.35, ALogP 3.98, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccc(F)cc2C1
InChIKey: UHPLDFSEISHDBD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(Cl)ccc21
InChIKey: NRNPLYWFPSCQAF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.86, ALogP 3.64, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1nccnc1CC1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: HPVUAGMZZRSSHI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 327.4, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(Cl)cc2C1
InChIKey: RJAXVZUSTIFVGP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 313.83, ALogP 3.63, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CN(C)CCC1=C(Cc2cccnn2)c2ccc(F)cc2C1
InChIKey: YVEWHDHDFNFTCD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.38, ALogP 3.12, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: OWMBYQVIMDTSAW-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 307.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCn1cnc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c1C
InChIKey: XOVVOPXYEWLASI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GNRH receptor assessed as inhibition of D-Trp6-GNRH-induced IP accumulation after 1 hr by rapid filtration assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.64, ALogP 5.15, HBA 6, HBD 0, PSA 41.6, QED 0.42
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIKey: HNKMZOVFZLBOBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor in HEK293 cells assessed as inhibition of alpha-ME-5-HT-induced cAMP accumulation pretreated for 15 secs before alphaME-5-HT addition by Fura-2AM dye based spectrofluorimetry
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 345.45, ALogP 2.77, HBA 6, HBD 0, PSA 64.33, QED 0.68
Compound (SMILES): CSc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: GALCAARNDAQXPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins
Measurement: Ki = 0.549 nM (pChEMBL 9.260000228881836)
Descriptors: MW 359.48, ALogP 3.16, HBA 6, HBD 0, PSA 64.33, QED 0.67
Compound (SMILES): CSc1nn2cc3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: LVYXOTAIHBHCBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Competitive Binding Assay: Determination of tested compounds binding with 5-HT6 receptors was carried out according to the method described in [Monsma F J Jr, Shen Y, Ward R P, Hamblin M W and Sibley D R, Cloning and expression of a novel serotonin receptor with high affinity for tricyclic psychotropic drugs. Mol. Pharmacol. 43:320-327, 1993].
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 359.48, ALogP 3.16, HBA 6, HBD 0, PSA 64.33, QED 0.67
Compound (SMILES): CSc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: NQIHLPFBLRKBRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5HT6 receptor in humanHeLa cells after 120 mins
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 373.5, ALogP 3.47, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): CSc1nn2c(C)c3c(nc2c1S(=O)(=O)c1ccccc1)CCCC3
InChIKey: WKNMEUSGOJIXHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor in HEK293 cells assessed as inhibition of alpha-ME-5-HT-induced cAMP accumulation pretreated for 15 secs before alphaME-5-HT addition by Fura-2AM dye based spectrofluorimetry
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.5, ALogP 3.47, HBA 6, HBD 0, PSA 64.33, QED 0.66
Compound (SMILES): N[C@@H](CCP(=O)(O)CCCC(=O)O)C(=O)O
InChIKey: UWTAKVXESRYQRN-LURJTMIESA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 253.19, ALogP -0.08, HBA 4, HBD 4, PSA 137.92, QED 0.44
Compound (SMILES): N[C@@H](CCP(=O)(O)/C=C/C(=O)O)C(=O)O
InChIKey: YSSZPJMQTGZZCC-FYTLMZHYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6 receptor expressed in HEK293 cells co-transfected with G-protein alpha and EAAC1 assessed as increase in intracellular calcium level after 1 hr by fluorescence microplate reader
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 237.15, ALogP -0.34, HBA 4, HBD 4, PSA 137.92, QED 0.37
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(CCC2CCN(C(=O)c3ccccc3)CC2)C1
InChIKey: MCEPAFGIBULHLP-XMMPIXPASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2B receptor expressed in HEK293 cells assessed as inhibition of MCP1-induced increase in intracellular calcium level
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.59, ALogP 3.57, HBA 4, HBD 2, PSA 81.75, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1cnccn1
InChIKey: PIHREWZGYZJCNQ-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 323.44, ALogP 3.55, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(C)ccc21
InChIKey: LHYWGVZKOTTYSZ-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 337.47, ALogP 3.86, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccnc1OC
InChIKey: AIGMIQVSRPRWAQ-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.47, ALogP 3.56, HBA 5, HBD 0, PSA 47.48, QED 0.76
Compound (SMILES): COc1nccnc1[C@H](C)C1=C(CCN(C)C)Cc2cc(F)ccc21
InChIKey: ABDWUBPDHWDFCV-CYBMUJFWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 341.43, ALogP 3.69, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2cc(F)ccc21)c1nccs1
InChIKey: IBILQKIYEWGQDQ-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 4.35, HBA 3, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1ccc2c(c1)CC(CCN(C)C)=C2[C@@H](C)c1nccs1
InChIKey: PKONXOYDGGORHO-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.48, ALogP 4.52, HBA 3, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5c[nH]c(=O)[nH]c5=O)CC4)c3n2)cc1
InChIKey: XURGKEWTAREMQZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GNRH receptor assessed as inhibition of D-Trp6-GNRH-induced IP accumulation after 1 hr by rapid filtration assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.57, ALogP 3, HBA 6, HBD 2, PSA 89.5, QED 0.49
Compound (SMILES): CCn1cc(CN2CCN(c3cccn4cc(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(=O)[nH]c1=O
InChIKey: AFAITHRNRONGKR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GNRH receptor assessed as inhibition of D-Trp6-GNRH-induced IP accumulation after 1 hr by rapid filtration assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.62, ALogP 3.49, HBA 7, HBD 1, PSA 78.64, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(-c2cn3cccc(N4CCN(Cc5cnc6ccccc6n5)CC4)c3n2)cc1
InChIKey: WOAMDMFWAMZNGK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GNRH receptor assessed as inhibition of D-Trp6-GNRH-induced IP accumulation after 1 hr by rapid filtration assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.63, ALogP 5.56, HBA 6, HBD 0, PSA 49.56, QED 0.34