lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: OQVLOWLEEHYBJH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at their previously determined Km values (CYP2C8: paclitaxel, 4 μM; CYP2C9: diclofenac, 5 μM; CYP3A4: midazolam, 0.5 μM). Incubations contained 0.1 mg/mL human liver microsomes, 3 mM MgCl2, probe substrate and various concentrations of inhibitor (12-point IC50 curve) in 100 mM potassium phosphate buffer (pH 7.4). Concentrations of organic solvents were kept to <1% (v/v). All incubations were pre-incubated at 37° C. for 5 minutes prior to addition of 1 mM NADPH (final concentration). Incubations were stopped after 5 (CYP3A4) or 15 minutes (CYP2C8 and CYP2C9) with one volume (v/v) of ice-cold acetonitrile containing 0.1 μM tolbutamide as an internal standard. All samples were vortexed and centrifuged prior to LC-MS/MS analysis.
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 332.44, ALogP 5.13, HBA 1, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3ccc(-c4noc(=O)[nH]4)cc3)ccc21
InChIKey: XLEZJKPLVACZAN-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at human RARgamma ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 372.47, ALogP 4.78, HBA 3, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C#Cc3cccc(-c4noc(=O)[nH]4)c3)ccc21
InChIKey: JAXNFXXLIWESFR-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at human RARgamma ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 4.78, HBA 3, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(-c4noc(=O)[nH]4)cc3)ccc21
InChIKey: CYYUVCTYGGLIIB-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at human RARgamma ligand binding domain expressed in COS7 cells co-transfected with Gal4-DBD assessed as transcriptional activation after 16 hrs by Gal4 response element-driven luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 4.63, HBA 4, HBD 2, PSA 87.99, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1
InChIKey: OGQICQVSFDPSEI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.43, HBA 4, HBD 0, PSA 39.19, QED 0.59
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIKey: QULDDKSCVCJTPV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Displacement of 5-(3-(3-(6-amino-8-(6-iodobenzo[d][1,3]dioxol-5-ylthio)-9H-purin-9-yl)propyl)thioureido)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from recombinant HSP90beta (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: FVWXUWAWIYLUJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 212.27, ALogP -0.24, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1ccccc1
InChIKey: SYOVEDOWOXNOJG-SVBPBHIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration required to double the agonist concentration to achieve the original response in mu receptor from mouse vas deferens (MVD)
Measurement: Kd = 0.5623 nM (pChEMBL 9.25)
Descriptors: MW 514.63, ALogP 2.26, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN([C@@H](CCCCN)C(=O)NCc2ccccc2)C1=O
InChIKey: IAPCGFXZQBWWFU-CHQNGUEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked ileum contraction by GPI test
Measurement: IC50 = 3272 nM (pChEMBL 5.489999771118164)
Descriptors: MW 585.75, ALogP 2.76, HBA 6, HBD 5, PSA 150.78, QED 0.21
Compound (SMILES): CC(=O)NC1Cc2ccc(S(=O)(=O)O)cc2C1
InChIKey: YEEWPYLDOKFULS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 255.29, ALogP 0.54, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CNC1=O
InChIKey: QBXKIGHVYCRJPK-OALUTQOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked ileum contraction by GPI test
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.45, ALogP 1.24, HBA 4, HBD 4, PSA 104.45, QED 0.65
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2ccccc2CNC1=O)N(C)C
InChIKey: XNYZNBPSFSIZKH-SFTDATJTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse assessed as inhibition of electrically evoked vas-deferens contraction by MVD test
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 395.5, ALogP 1.84, HBA 4, HBD 3, PSA 81.67, QED 0.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: DGSVUCDQWMCAPS-XCZPVHLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked ileum contraction by GPI test
Measurement: IC50 = 1795 nM (pChEMBL 5.75)
Descriptors: MW 553.66, ALogP 2.75, HBA 5, HBD 5, PSA 140.55, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: DGSVUCDQWMCAPS-XTEPFMGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in Sprague-Dawley rat brain synaptosomal membranes
Measurement: Ki = 160.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 553.66, ALogP 2.75, HBA 5, HBD 5, PSA 140.55, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O
InChIKey: CRPZPOFLOPEEFP-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibition of electrically evoked ileum contraction by GPI test
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.52, ALogP 1.51, HBA 5, HBD 5, PSA 148.75, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)O)C1=O)N(C)C
InChIKey: XTEHMRJXZGIECL-UPVQGACJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse assessed as inhibition of electrically evoked vas-deferens contraction by MVD test
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.58, ALogP 2.12, HBA 5, HBD 4, PSA 125.97, QED 0.4
Compound (SMILES): COc1cc(C)c(CCCN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: MYPQGCUDQYBJLG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 491.57, ALogP 4.49, HBA 7, HBD 4, PSA 121.19, QED 0.26
Compound (SMILES): CCCN1CCC(Oc2ccc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c2)CC1
InChIKey: HZGCLKXERMMKEB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 533.61, ALogP 4.94, HBA 8, HBD 4, PSA 130.42, QED 0.23
Compound (SMILES): CCCN1CCC(Oc2cc(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)c(OC)cc2Cl)CC1
InChIKey: GGQTUXCKDZGJDL-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Displacement of BODIPY TR-ADP from GRK5 (unknown origin) preincubated for 10 mins followed by compound addition and measured after 10 to 15 mins by fluorescence polarization displacement assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 568.05, ALogP 5.6, HBA 8, HBD 4, PSA 130.42, QED 0.19
Compound (SMILES): Cc1nc(-c2c(-c3ccc(O)cc3O)noc2C(F)(F)F)cs1
InChIKey: FYZLHMNCPBFJAV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.3, ALogP 4.2, HBA 6, HBD 2, PSA 79.38, QED 0.73
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O
InChIKey: HLSVAMGQMKPXOP-RISCZKNCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.51, ALogP 2.12, HBA 5, HBD 3, PSA 69.64, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: NACGODPXQGEECG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 492.52, ALogP 3.19, HBA 8, HBD 5, PSA 150.29, QED 0.24
Compound (SMILES): COc1cc(C)c(NC(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: IKWHWJFNGWUVIJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 506.54, ALogP 3.5, HBA 8, HBD 5, PSA 150.29, QED 0.23
Compound (SMILES): COc1ccc(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: WLEKHBHSQHEZQU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.54, ALogP 3.22, HBA 8, HBD 4, PSA 141.5, QED 0.27
Compound (SMILES): COc1cc(C)c(N(C)C(=O)CN(C)C)cc1Nc1nc(Nc2cccc(F)c2C(N)=O)c2cc[nH]c2n1
InChIKey: ZUXJDKZUOTZPMQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 520.57, ALogP 3.52, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): CCN(CC)CC(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(N)=O)c4cc[nH]c4n3)cc21
InChIKey: ASLJKKCVGZGUQJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.61, ALogP 3.92, HBA 8, HBD 4, PSA 141.5, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCCC1)CC2
InChIKey: QUMKTRJRHYFANK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 544.59, ALogP 3.68, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCC1)CC2
InChIKey: DUOSEXDXCYSSSZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 530.56, ALogP 3.29, HBA 8, HBD 4, PSA 141.5, QED 0.27
Compound (SMILES): C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-FQZPYLGXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): CCCCCCCCCC(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: SPSWDZHTRIEMAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 366.53, ALogP 3.58, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: DDFGJRFLAQJLCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 380.85, ALogP 1.89, HBA 4, HBD 2, PSA 98.49, QED 0.85
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2C)n1
InChIKey: FJEANKNQOKTYTP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in human Ea.hy926 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.48, ALogP 5.3, HBA 7, HBD 3, PSA 100.64, QED 0.34
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)Cn1ccnc1)CC2
InChIKey: VTRPSKIFOIGMRA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 7762 nM (pChEMBL 5.110000133514404)
Descriptors: MW 541.55, ALogP 3.48, HBA 9, HBD 4, PSA 156.08, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCOCC1)CC2
InChIKey: VMSXLNMNMRCQPD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 560.59, ALogP 2.91, HBA 9, HBD 4, PSA 150.73, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CN1CCN(C(C)C)CC1)CC2
InChIKey: NYPPEWQPHYILTM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 601.69, ALogP 3.61, HBA 9, HBD 4, PSA 144.74, QED 0.23
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN(C)C)CC2
InChIKey: QSIOQQCLBORXLE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.58, ALogP 3.53, HBA 8, HBD 4, PSA 141.5, QED 0.26
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCOCC1)CC2
InChIKey: VEKQRWMLMKCRSW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 574.62, ALogP 3.3, HBA 9, HBD 4, PSA 150.73, QED 0.24
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(C(=O)CCN1CCN(C(C)C)CC1)CC2
InChIKey: IRAGSKPXCRLVGU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 615.71, ALogP 4, HBA 9, HBD 4, PSA 144.74, QED 0.21
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(N)=O)c3cc[nH]c3n1)N(CCN(C)C)CC2
InChIKey: CMLNDVFPCGBFGS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of phospho IGFR1 by cellular assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 504.57, ALogP 3.62, HBA 8, HBD 4, PSA 124.43, QED 0.27
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N)ncnc12
InChIKey: JZSWBZHJDCDLHK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYK2
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 230.3, ALogP 2.44, HBA 5, HBD 1, PSA 64.69, QED 0.64
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccccc3)cc12
InChIKey: KOEWWBBSRQMABA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 278.34, ALogP 3.49, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): CC(=O)NCCc1cccc2ccc(S(N)(=O)=O)cc12
InChIKey: VUCSLISILBVLDV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 292.36, ALogP 1.17, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)O
InChIKey: AWXMUVBCGJJEFI-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 331.43, ALogP 2.19, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Cl)cc1)C(=O)O
InChIKey: JAZLBAMIOMLJKI-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.89, ALogP 2.71, HBA 4, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)O
InChIKey: ZMXGKCCFGMLSRA-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 392.34, ALogP 2.82, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(I)cc1)C(=O)O
InChIKey: XDWAJBYTDJKAAW-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 439.34, ALogP 2.66, HBA 4, HBD 3, PSA 66.4, QED 0.43
Compound (SMILES): Cc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: JACLNVPWBGMSHO-YPMHNXCESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.47, ALogP 2.36, HBA 4, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: GRJHSZYKCJKCBK-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 381.44, ALogP 3.07, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: GGIPEVUWPMVPNG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 autophosphorylation in human Ea.hy926 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.51, ALogP 6.15, HBA 7, HBD 3, PSA 100.64, QED 0.27
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3ccccc3)c3ccccc23)n1
InChIKey: GOEHHWWOYYPDII-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 462.51, ALogP 6.17, HBA 6, HBD 3, PSA 101.06, QED 0.28
Compound (SMILES): Nc1ncnc2c1sc1ncccc12
InChIKey: IMEJWFYOEAPMPR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 202.24, ALogP 1.82, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCCC5)c4)CC3)cccc2n1
InChIKey: HJKPESIJLFZXDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 443.64, ALogP 5.87, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCOCC5)c4)CC3)cccc2n1
InChIKey: MADMFYSIRLKAHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 445.61, ALogP 4.71, HBA 5, HBD 0, PSA 37.83, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)O[C@@H](C)C5)c4)CC3)cccc2n1
InChIKey: XPWKGSMQZILPKZ-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 473.66, ALogP 5.49, HBA 5, HBD 0, PSA 37.83, QED 0.45
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCN(C)CC5)c4)CC3)cccc2n1
InChIKey: LHNCHARHQBJEDW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 472.68, ALogP 5.02, HBA 5, HBD 0, PSA 31.84, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1ccc2cccc(CCNC(=O)c3ccco3)c2c1
InChIKey: ZMQJWTSYMGTHFB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.42, ALogP 2.31, HBA 4, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): CSc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: TYFWDOQGHVONSS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor
Measurement: IC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 259.37, ALogP 3.24, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(=O)NCCc1cccc2ccc(S(C)(=O)=O)cc12
InChIKey: MZUIKFQBGPXOJR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 291.37, ALogP 1.92, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): CC(=O)NCCc1cccc2ccc([S+](C)[O-])cc12
InChIKey: VHUITCKFPJTFHR-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity to human MT2 receptor
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 275.37, ALogP 2.26, HBA 2, HBD 1, PSA 52.16, QED 0.87
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: YLUJHHRCHJXUPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 332.4, ALogP 4.59, HBA 4, HBD 0, PSA 38.5, QED 0.54
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: WXOJCIMYUMWKPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 360.46, ALogP 5.37, HBA 4, HBD 0, PSA 38.5, QED 0.44
Compound (SMILES): c1ccc2c(c1)ccc1oc(-c3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: UQBGWNZEDUUJOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.44, ALogP 5.12, HBA 4, HBD 0, PSA 38.5, QED 0.5
Compound (SMILES): c1ccc2c(c1)ccc1oc(-c3ccc(OCCN4CCCCC4)cc3)nc12
InChIKey: XCSSPYSKYQIWHR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 372.47, ALogP 5.51, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): CCCCN(C)CCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: JAYNPQWBDQJHAA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.48, ALogP 5.76, HBA 4, HBD 0, PSA 38.5, QED 0.39
Compound (SMILES): O=C(Cc1ccc(I)cc1)N[C@H]1CCOC1=O
InChIKey: IMJUHEKUNKCNGB-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C6-HSL
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 345.14, ALogP 1.27, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N[C@H]1CCOC1=O
InChIKey: FKWJNVQXRLPCPN-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Aliivibrio fischeri ES114 LuxR after 4 to 8 hrs by luminescence method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 264.24, ALogP 0.57, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: HYPQMBQCQQDGGJ-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C6-HSL
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 287.24, ALogP 1.68, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: DQQAGWYNBSJKIU-RISCZKNCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 341.5, ALogP 2.62, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): CCCc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: ZSKJDRPLOVJZSR-DOMZBBRYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.53, ALogP 3.01, HBA 4, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CC(C)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: VANJHJLXOWKZKA-DOMZBBRYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.53, ALogP 3.18, HBA 4, HBD 3, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIKey: RXMKLFVSZVLRCV-DOMZBBRYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.55, ALogP 3.35, HBA 4, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: ROZIBURWCFZVCR-KDOFPFPSSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 389.54, ALogP 3.72, HBA 4, HBD 3, PSA 66.4, QED 0.57
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C2CCCCC2)cc1)C(=O)O
InChIKey: SVLSVKUAIUBCEK-KDOFPFPSSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.59, ALogP 4.1, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ccccc23)n1
InChIKey: VIHXUAKPZPXVSW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 527.51, ALogP 7.16, HBA 7, HBD 3, PSA 100.64, QED 0.21
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4o3)c3ccccc23)n1
InChIKey: JDNWHCLQTRJTAJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 460.5, ALogP 6.41, HBA 8, HBD 2, PSA 97.99, QED 0.29
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)c3ccccc23)n1
InChIKey: VQRJYECHVOWPDV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 476.57, ALogP 6.88, HBA 8, HBD 2, PSA 84.85, QED 0.27
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5)c4)CC3)cccc2n1
InChIKey: UQEVOSZWLMVVJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 429.61, ALogP 5.48, HBA 4, HBD 0, PSA 28.6, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCN(C)CC5)c4)CC3)cccc2n1
InChIKey: PFEBJWBMYVVIJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 457.66, ALogP 5.69, HBA 4, HBD 0, PSA 28.6, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(C5CCNCC5)c4)CC3)cccc2n1
InChIKey: YDWJETYFWHGWOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 443.64, ALogP 5.34, HBA 4, HBD 1, PSA 37.39, QED 0.53
Compound (SMILES): CC(=O)N1CCC(c2cccc(CC3CCN(CCOc4cccc5nc(C)ccc45)CC3)c2)CC1
InChIKey: VNCBQAWGECHWAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of 3H]5HT from human 5HT1D receptor expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.67, ALogP 5.6, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)=NS2(=O)=O
InChIKey: GJFBTZJQJXSNKB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 351.84, ALogP 3.72, HBA 4, HBD 0, PSA 63.57, QED 0.77
Compound (SMILES): COc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: IDGYKBNUWJVOHV-MFKMUULPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.47, ALogP 2.06, HBA 5, HBD 3, PSA 75.63, QED 0.6
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIKey: KBMIDQAQIWEGNJ-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.44, ALogP 2.95, HBA 5, HBD 3, PSA 75.63, QED 0.56
Compound (SMILES): CCOc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: MWVRRZHTZSJKSX-RISCZKNCSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 357.5, ALogP 2.45, HBA 5, HBD 3, PSA 75.63, QED 0.56
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: QHGKIXNQIGMTDW-KDOFPFPSSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 405.54, ALogP 3.85, HBA 5, HBD 3, PSA 75.63, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: WUFFJVWURZBZGV-CJNGLKHVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.57, ALogP 2.9, HBA 5, HBD 3, PSA 69.64, QED 0.51
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C#N)cc1)C(=O)O
InChIKey: JYIHSQOKHPXEQO-MFKMUULPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.45, ALogP 1.93, HBA 5, HBD 3, PSA 90.19, QED 0.63
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2c(C)cc(Nc3nc4ccccc4[nH]3)c3ccccc23)n1
InChIKey: JXKDTYDBDDKIPY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 473.54, ALogP 6.45, HBA 7, HBD 3, PSA 100.64, QED 0.26
Compound (SMILES): CN(C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BUKWNCANUKACAQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [125I]OVTA antagonist from rat oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 625.15, ALogP 3.01, HBA 7, HBD 3, PSA 140.28, QED 0.2
Compound (SMILES): COc1ccc(C(=O)C2=NS(=O)(=O)c3cc(C)c(Cl)cc3S2)cc1
InChIKey: QXRMJKXJDJZAIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 381.86, ALogP 3.73, HBA 5, HBD 0, PSA 72.8, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)=NS2(=O)=O
InChIKey: KISWKCXTNCXILQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 386.28, ALogP 4.38, HBA 4, HBD 0, PSA 63.57, QED 0.72
Compound (SMILES): CN(C)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: DAJBZURMACAGTL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.43, ALogP 4.98, HBA 4, HBD 0, PSA 38.5, QED 0.46
Compound (SMILES): CCN(CC)CCCOc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1
InChIKey: DLJQPWBVDBULKI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of of PTP1B assessed as residual enzyme activity in presence of Triton X-100
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.48, ALogP 5.76, HBA 4, HBD 0, PSA 38.5, QED 0.37
Compound (SMILES): O=C(Cc1ccc(SC(F)(F)F)cc1)N[C@H]1CCOC1=O
InChIKey: LCZPJKBOXOQJFX-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Agonist activity at Vibrio fischeri ES114 LuxR receptor by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 319.3, ALogP 2.27, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: LMWXKJGGEYQKHD-SKDRFNHKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 358.44, ALogP 1.96, HBA 6, HBD 3, PSA 109.54, QED 0.35
Compound (SMILES): CSc1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIKey: GUVQXFFNMGCNPF-MFKMUULPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 359.54, ALogP 2.78, HBA 5, HBD 3, PSA 66.4, QED 0.47
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIKey: FDBOBPZULQKKBC-MFKMUULPSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Cavia porcellus
UniProt: P19602
Assay: Inhibition of LTA4 hydrolase in guinea pig lung assessed as inhibition of LTB4 production
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.54, ALogP 1.46, HBA 6, HBD 3, PSA 100.54, QED 0.55
Compound (SMILES): COc1ccc(N(Cc2ccc(-c3ccccc3C)cn2)S(=O)(=O)c2cn(C)c(C)n2)cn1
InChIKey: GNURBBYUBWBREM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity to human recombinant oxytocin receptor expressed in CHO cells by fluorescence polarization assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 463.56, ALogP 3.9, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1cc(Cl)cc2c1S(=O)(=O)N=C(C(=O)c1ccc3ccccc3c1)S2
InChIKey: GTCHDDIKOTUWIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 401.9, ALogP 4.88, HBA 4, HBD 0, PSA 63.57, QED 0.57
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc(Cl)cc1
InChIKey: UIOWAMBHSUSHIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 372.25, ALogP 4.07, HBA 4, HBD 0, PSA 63.57, QED 0.75
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc(Cl)c(Cl)c1
InChIKey: BLWVFDOGVHTGIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant strand transfer activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.7, ALogP 4.72, HBA 4, HBD 0, PSA 63.57, QED 0.68
Compound (SMILES): O=C(C1=NS(=O)(=O)c2ccc(Cl)cc2S1)c1ccc2ccccc2c1
InChIKey: SYLBPRPLMKKTLJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.87, ALogP 4.57, HBA 4, HBD 0, PSA 63.57, QED 0.6
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccccc1)NS2(=O)=O
InChIKey: SKNLYQOSTABMNF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.85, ALogP 3.24, HBA 4, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): Cc1cc2c(cc1Cl)SC(C(=O)c1ccc(Cl)cc1)NS2(=O)=O
InChIKey: XCFXWUWIGFYESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase Y99S mutant 3'-end processing activity
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 388.3, ALogP 3.89, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): O=C(CO)NCCO
InChIKey: NAOVCEBACWAEDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 119.12, ALogP -1.91, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2cccc3ncccc23)c2cc[nH]c2n1
InChIKey: PEPOAPKYASCEKL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.63, ALogP 5.53, HBA 8, HBD 3, PSA 94.23, QED 0.26
Compound (SMILES): C=Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: XNVZMIQGQHRIQL-OKIGDJELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.51, ALogP 3.64, HBA 8, HBD 0, PSA 109.11, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-KWMFLVSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)O)C[C@]21C
InChIKey: YXEJHRMHRUGJGC-JCFRPGQJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.42, ALogP 1.12, HBA 8, HBD 1, PSA 133.27, QED 0.54
Compound (SMILES): CC(=O)NCCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: BJBCSGQLZQGGIQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.8, ALogP 4.16, HBA 4, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: FRPJSHKMZHWJBE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.67, ALogP 2.9, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CCCC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: QIZPCEVRKTWHIE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 238.29, ALogP 3.7, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(N2CCCC2=O)nc(-n2nc(C)cc2C)n1
InChIKey: XKIKFDDSMFZYHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor assessed as inhibition of CGS-21680-stimulated cAMP production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.35, ALogP 1.36, HBA 6, HBD 1, PSA 93.01, QED 0.92
Compound (SMILES): COC[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: TYRZXHSNFSEFIW-CEFSSPBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.46, ALogP 1.68, HBA 8, HBD 0, PSA 105.2, QED 0.51
Compound (SMILES): CCOC[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CQXGRDFAMBLQBY-VOVNARLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity to rat MOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.49, ALogP 2.07, HBA 8, HBD 0, PSA 105.2, QED 0.49