lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)c2ccncn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: GZPRAHBIWSNPMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 382.81, ALogP 3.64, HBA 5, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): COc1cc(NC(=O)C2CCCCC2)ccc1NC(=O)c1ccccc1Cl
InChIKey: SRWWMRVOWRSOIO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.88, ALogP 5.12, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)c(Cl)c1)c1ccccn1
InChIKey: MTELUFOIWGSEFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.24, ALogP 4.89, HBA 3, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)c(C(F)(F)F)c1)c1ccccn1
InChIKey: VOEOWZAMUAVMLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 419.79, ALogP 5.26, HBA 3, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1ccccn1
InChIKey: VJFWRFGZHPTJHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1605 nM (pChEMBL 5.789999961853027)
Descriptors: MW 351.79, ALogP 4.24, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2Cl)c(F)c1)c1ccccn1
InChIKey: NYDUFWZZLKDRLO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 369.78, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccn2)cc1Cl
InChIKey: XEMDSKDWZPOTOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 365.82, ALogP 4.55, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CCCCC2)c(Cl)c1)c1ccccn1
InChIKey: MOHJKAQWWJTSHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 357.84, ALogP 4.51, HBA 3, HBD 2, PSA 71.09, QED 0.85
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1Cl)c1ccccc1
InChIKey: VFSSAQRKQCJMGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 351.79, ALogP 4.24, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccc(F)cc2Cl)c(Cl)c1)c1ccccn1
InChIKey: IUDNWUABFDZWBF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 404.23, ALogP 5.03, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccccn2)cc1Cl
InChIKey: RYHBADLCPQPWTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 317.78, ALogP 3.58, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2F)c(Cl)c1)c1ccccn1
InChIKey: QZSQUSWYSVWWGC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.78, ALogP 4.38, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(ccn2C(=O)c2ccc(F)cc2Cl)c1)c1ccccn1
InChIKey: AOFDTVQSPBZZNQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.81, ALogP 4.77, HBA 4, HBD 1, PSA 63.99, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)n1ccc2cc(NC(=O)c3ccccn3)ccc21
InChIKey: GQRLDCRWANUDSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells coexpressing Gqi5 assessed as calcium mobilization
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.4, ALogP 3.99, HBA 5, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccccc4)nc4ccccc34)CC2)cc1
InChIKey: LRKSQSVZHOKSFQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 509.61, ALogP 2.46, HBA 7, HBD 1, PSA 126.56, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)NC1CCC[C@H]2[C@@H](Cc3ccccc3)C[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: VDAXJVDOQRUPPG-VWYZBATMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP by FP assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 516.69, ALogP 3.29, HBA 4, HBD 3, PSA 90.54, QED 0.53
Compound (SMILES): CCN1CCN(C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(C(=O)NC(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIKey: ONNYGSDGKIXMFO-QQYHBAQNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of XIAP-Bir3 domain by calorimetric titration assay
Measurement: Kd = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 493.65, ALogP 1.91, HBA 5, HBD 3, PSA 107.77, QED 0.49
Compound (SMILES): N#Cc1cccc(C#Cc2csc(N)n2)c1
InChIKey: JAEKGWCMCXPYLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 225.28, ALogP 2, HBA 4, HBD 1, PSA 62.7, QED 0.7
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(N)n2)c1
InChIKey: XVBCHFJLODWFML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 243.27, ALogP 2.14, HBA 4, HBD 1, PSA 62.7, QED 0.72
Compound (SMILES): N#CCc1cccc(C#Cc2csc(N)n2)c1
InChIKey: BEFJIINYTVCWBW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 239.3, ALogP 2.19, HBA 4, HBD 1, PSA 62.7, QED 0.78
Compound (SMILES): COc1cccc(C#Cc2csc(N)n2)c1
InChIKey: OCQPGQYJOVHPQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 230.29, ALogP 2.13, HBA 4, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): N#Cc1cccc(C#Cc2csc(Cl)n2)c1
InChIKey: STYCIMFVGFCSIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 244.71, ALogP 3.07, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(Cl)n2)c1
InChIKey: PPAQOEIJUZVTEC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 262.7, ALogP 3.21, HBA 3, HBD 0, PSA 36.68, QED 0.68
Compound (SMILES): N#CCc1cccc(C#Cc2csc(Cl)n2)c1
InChIKey: IGXZWWWSIANJPG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 258.73, ALogP 3.26, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): COc1cccc(C#Cc2csc(Cl)n2)c1
InChIKey: NRHYEWJKWIYGMC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 249.72, ALogP 3.2, HBA 3, HBD 0, PSA 22.12, QED 0.72
Compound (SMILES): N#Cc1cccc(C#Cc2csc(Br)n2)c1
InChIKey: LKPBTCBIFRNRAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 289.16, ALogP 3.18, HBA 3, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(Br)n2)c1
InChIKey: ABAUFLMLBRRLAN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 307.15, ALogP 3.32, HBA 3, HBD 0, PSA 36.68, QED 0.7
Compound (SMILES): N#CCc1cccc(C#Cc2csc(Br)n2)c1
InChIKey: MJWJJUAWFGSFMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 303.18, ALogP 3.37, HBA 3, HBD 0, PSA 36.68, QED 0.76
Compound (SMILES): COc1cccc(C#Cc2csc(Br)n2)c1
InChIKey: YZKYDORVASGAFK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 294.17, ALogP 3.31, HBA 3, HBD 0, PSA 22.12, QED 0.75
Compound (SMILES): N#Cc1cccc(C#Cc2csc(I)n2)c1
InChIKey: PSTRMMZYEYJXNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 336.16, ALogP 3.02, HBA 3, HBD 0, PSA 36.68, QED 0.55
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(I)n2)c1
InChIKey: JDLGXXACHMRZQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 354.15, ALogP 3.16, HBA 3, HBD 0, PSA 36.68, QED 0.54
Compound (SMILES): N#CCc1cccc(C#Cc2csc(I)n2)c1
InChIKey: KLVPDDQXDFBDPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 350.18, ALogP 3.21, HBA 3, HBD 0, PSA 36.68, QED 0.59
Compound (SMILES): COc1cccc(C#Cc2csc(I)n2)c1
InChIKey: SABSSZQRRYVNTI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 132.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 341.17, ALogP 3.16, HBA 3, HBD 0, PSA 22.12, QED 0.59
Compound (SMILES): N#Cc1cccc(C#Cc2csc(F)n2)c1
InChIKey: NJODZQDZRIFTHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 228.25, ALogP 2.55, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(F)n2)c1
InChIKey: LVXAMCKZCLWWTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 246.24, ALogP 2.69, HBA 3, HBD 0, PSA 36.68, QED 0.67
Compound (SMILES): N#CCc1cccc(C#Cc2csc(F)n2)c1
InChIKey: SPURXWRBPVNQJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 242.28, ALogP 2.75, HBA 3, HBD 0, PSA 36.68, QED 0.72
Compound (SMILES): COc1cccc(C#Cc2csc(F)n2)c1
InChIKey: VREUDDBRHQFAEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 233.27, ALogP 2.69, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): Fc1nc(C#Cc2ccccc2)cs1
InChIKey: RTSSDOUVTZLNLE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 203.24, ALogP 2.68, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(s/c(=C\c3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-NDENLUEZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIKey: XSQDEOJNULNBPG-UNOMPAQXSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.97, ALogP 2.92, HBA 8, HBD 1, PSA 107.19, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(SC)cc1
InChIKey: RAHUOJTWCHPLKH-MOSHPQCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP expressed in Escherichia coli
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.62, ALogP 2.98, HBA 9, HBD 1, PSA 107.19, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
InChIKey: CTJIZFFMITUMOP-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP expressed in Escherichia coli
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 557.02, ALogP 3.23, HBA 9, HBD 1, PSA 116.42, QED 0.42
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1cccc(OC)c1
InChIKey: CNNXBNAKPOIAQM-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP expressed in Escherichia coli
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 508.55, ALogP 2.27, HBA 9, HBD 1, PSA 116.42, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1c1cccs1
InChIKey: AWUJQOHTFHUCKE-PDGQHHTCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HePTP expressed in Escherichia coli
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.6, ALogP 2.89, HBA 10, HBD 0, PSA 88.35, QED 0.46
Compound (SMILES): NCC1CCP(=O)(O)C1
InChIKey: RETRGCNAQIHBAY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28476
Assay: Antagonist activity at human recombinant GABAc rho-2 receptor expressed in Xenopus laevis oocytes assessed as inhibition of GABA-induced current by two electrode voltage clamp technique
Measurement: IC50 = 57130 nM (pChEMBL 4.239999771118164)
Descriptors: MW 149.13, ALogP 0.24, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): N=C(N)NC1CCP(=O)(O)C1
InChIKey: HIQIZJHIJZMJSJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28476
Assay: Antagonist activity at human recombinant GABAc rho-2 receptor expressed in Xenopus laevis oocytes assessed as inhibition of GABA-induced current by two electrode voltage clamp technique
Measurement: IC50 = 51310 nM (pChEMBL 4.289999961853027)
Descriptors: MW 177.14, ALogP -0.49, HBA 2, HBD 4, PSA 99.2, QED 0.25
Compound (SMILES): Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCCF)CC3
InChIKey: VAURMGBDDSMOJD-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 297.37, ALogP 3.87, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: RONFPASSWXANLI-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.45, ALogP 4.37, HBA 4, HBD 2, PSA 52.93, QED 0.58
Compound (SMILES): CCCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BVBIAGFWBHXIBM-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 357.43, ALogP 3.98, HBA 4, HBD 2, PSA 52.93, QED 0.8
Compound (SMILES): CCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WFXYNLKNMYICFR-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 357.43, ALogP 3.98, HBA 4, HBD 2, PSA 52.93, QED 0.63
Compound (SMILES): CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XPFXYWKICZQNES-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 343.4, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.83
Compound (SMILES): CN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: SMRWXTZCUTYMQO-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.59, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): CN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: MMZBXOUZUBNDST-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 329.37, ALogP 3.2, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: FVKWMLJXSQTSBS-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 355.45, ALogP 4.66, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CCCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: SWSVYEJPIAYSGL-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 341.43, ALogP 4.27, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: LODBNYQJHVOXNX-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.43, ALogP 4.27, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CCN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: ZAJYDMAAHSFWGH-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 327.4, ALogP 3.88, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CN1CCc2cc(OCCF)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: FOMVFMMGQCMSQQ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 313.37, ALogP 3.49, HBA 3, HBD 1, PSA 32.7, QED 0.94
Compound (SMILES): Oc1cccc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c1
InChIKey: BQMIYSBHFVDQPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.45, ALogP 3.98, HBA 7, HBD 2, PSA 83.4, QED 0.54
Compound (SMILES): c1cncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c1
InChIKey: DSFFUGFEBSCYPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 384.44, ALogP 3.67, HBA 7, HBD 1, PSA 76.06, QED 0.58
Compound (SMILES): Nc1ccc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: TXJGVISTPOEKKX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.46, ALogP 3.25, HBA 8, HBD 2, PSA 102.08, QED 0.54
Compound (SMILES): c1ccc2ncc(Nc3cc(-c4cnc5n[nH]cc5c4)nc(N4CCOCC4)n3)cc2c1
InChIKey: VEBFTHFELSOFKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 424.47, ALogP 3.54, HBA 8, HBD 2, PSA 104.74, QED 0.45
Compound (SMILES): Oc1cc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)ccn1
InChIKey: ZCZUJISEAXOKOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.44, ALogP 3.37, HBA 8, HBD 2, PSA 96.29, QED 0.54
Compound (SMILES): c1ccc2ncc(Nc3cc(-c4cnccn4)nc(N4CCOCC4)n3)cc2c1
InChIKey: RPVDBMPBQDMVTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.43, ALogP 3.06, HBA 8, HBD 1, PSA 88.95, QED 0.57
Compound (SMILES): Nc1cnc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: GTSVWFMEUUHFOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 400.45, ALogP 2.64, HBA 9, HBD 2, PSA 114.97, QED 0.53
Compound (SMILES): c1ccc2ncc(Nc3cc(-c4cncnc4)nc(N4CCOCC4)n3)cc2c1
InChIKey: GPIDKJCWNJVPJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 385.43, ALogP 3.06, HBA 8, HBD 1, PSA 88.95, QED 0.57
Compound (SMILES): Oc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: PIIRYJPFVYQGQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 401.43, ALogP 2.77, HBA 9, HBD 2, PSA 109.18, QED 0.53
Compound (SMILES): Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: LICCCQJZOPRJSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 400.45, ALogP 2.64, HBA 9, HBD 2, PSA 114.97, QED 0.53
Compound (SMILES): CNc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: JIPRSFBAFUWPLO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.47, ALogP 3.1, HBA 9, HBD 2, PSA 100.98, QED 0.51
Compound (SMILES): CN(C)c1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: SYUPFOJHEFUMGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 428.5, ALogP 3.13, HBA 9, HBD 1, PSA 92.19, QED 0.51
Compound (SMILES): Nc1ncc(-c2cc(Nc3ccc(Oc4ccccc4)nc3)nc(N3CCOCC3)n2)cn1
InChIKey: JCCMMGYLXXXXQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 442.48, ALogP 3.28, HBA 10, HBD 2, PSA 124.2, QED 0.46
Compound (SMILES): CN1CCC(Oc2ccc(Nc3cc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)cn2)CC1
InChIKey: MOESDIGJHZXWDX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 463.55, ALogP 1.96, HBA 11, HBD 2, PSA 127.44, QED 0.56
Compound (SMILES): COc1ccc(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cn1
InChIKey: XZTYTIOLZIKUJR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 380.41, ALogP 1.5, HBA 10, HBD 2, PSA 124.2, QED 0.67
Compound (SMILES): Nc1ncc(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cn1
InChIKey: VSQDJYYVAYRMKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.39, ALogP 0.47, HBA 11, HBD 3, PSA 153.88, QED 0.59
Compound (SMILES): Nc1ncc(-c2cc(NC3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: RNQKMWDKLIRSBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.42, ALogP 0.94, HBA 9, HBD 2, PSA 111.31, QED 0.83
Compound (SMILES): Nc1ncc(-c2ccnc(N3CCOCC3)n2)cn1
InChIKey: WCSNDONKXWSCEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha after 15 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 258.29, ALogP 0.35, HBA 7, HBD 1, PSA 90.05, QED 0.83
Compound (SMILES): CCCC(=O)NO
InChIKey: CCBCHURBDSNSTJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 103.12, ALogP 0.29, HBA 2, HBD 2, PSA 49.33, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIKey: PACYBDDVWCBGOG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Activity in Non-Mutant Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 515.64, ALogP 2.52, HBA 8, HBD 1, PSA 126.56, QED 0.43
Compound (SMILES): O=S(=O)(NCCNc1nc(-c2ccco2)nc2ccccc12)c1ccccc1
InChIKey: BGSKPHXRNDZADJ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 41052.6 nM (pChEMBL 4.389999866485596)
Descriptors: MW 394.46, ALogP 3.28, HBA 6, HBD 2, PSA 97.12, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(C(N)=O)nc4ccccc34)CC2)cc1
InChIKey: SXNIMSBOZZUJEA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 12982 nM (pChEMBL 4.889999866485596)
Descriptors: MW 411.49, ALogP 1.55, HBA 6, HBD 1, PSA 109.49, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4[nH]cnc34)CC2)cc1
InChIKey: ZRVWUUJDOGOYGQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 163433.2 nM (pChEMBL 3.7899999618530273)
Descriptors: MW 440.55, ALogP 2.9, HBA 7, HBD 1, PSA 95.08, QED 0.52
Compound (SMILES): CC(C)(C)Cc1c[nH]c(C(C)(O)Cc2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: WFOBNYAVMIYRCG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from human BRS-3
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.47, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)n1
InChIKey: SQDJZWNPXIGNRP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from human BRS-3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 367.47, ALogP 4.65, HBA 3, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-n3cccn3)cc2)n1
InChIKey: DLQVEFMBHFLTJU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from human BRS-3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.45, ALogP 3.63, HBA 4, HBD 2, PSA 66.73, QED 0.75
Compound (SMILES): CC(O)(Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)c1ccc(-n2cccn2)cc1
InChIKey: CTSDNKLOMIVPNV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from human BRS-3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 390.41, ALogP 3.93, HBA 4, HBD 2, PSA 66.73, QED 0.67
Compound (SMILES): O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
InChIKey: UJINBEQCDMOAHM-SFHVURJKSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from human BRS-3
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 444.38, ALogP 4.47, HBA 4, HBD 2, PSA 66.73, QED 0.55
Compound (SMILES): NC(=O)C[S@+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: YFGHCGITMMYXAQ-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 7640 nM (pChEMBL 5.119999885559082)
Descriptors: MW 273.36, ALogP 2.01, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): NC(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: ZTRHXEXUSPEKPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.34, ALogP 3.27, HBA 2, HBD 1, PSA 43.09, QED 0.92
Compound (SMILES): NC(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: TZBPRPRBMCXUQP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.25, ALogP 4.3, HBA 2, HBD 1, PSA 43.09, QED 0.89
Compound (SMILES): NC(=O)CSC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: VQDHOYFDFLRELQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 415.15, ALogP 4.52, HBA 2, HBD 1, PSA 43.09, QED 0.78
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: YEAQNUMCWMRYMU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 309.34, ALogP 2.29, HBA 2, HBD 1, PSA 66.15, QED 0.86
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ACDRNJRHWLTNFB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 342.25, ALogP 3.32, HBA 2, HBD 1, PSA 66.15, QED 0.85
Compound (SMILES): NC(=O)C[S+]([O-])C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: SPLGURPNEXDJQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 431.15, ALogP 3.54, HBA 2, HBD 1, PSA 66.15, QED 0.74
Compound (SMILES): CN(C)C(=O)CSC(c1ccccc1)c1ccccc1
InChIKey: PXXGBWLSBNBRSS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 285.41, ALogP 3.6, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): CN(C)C(=O)CSC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: NLRWOEZSKHEPLZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 321.39, ALogP 3.88, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(C)C(=O)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MMXMBYOYABEQHL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.3, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN(C)C(=O)CSC(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: YBEMCESPHIGIAC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 443.2, ALogP 5.12, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CN(C)C(=O)C[S+]([O-])C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IERFCPXZLPXEKX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 337.39, ALogP 2.89, HBA 2, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CN(C)C(=O)C[S+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: DCLSCDCSQMQJAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 370.3, ALogP 3.92, HBA 2, HBD 0, PSA 43.37, QED 0.75
Compound (SMILES): CN(C)C(=O)C[S+]([O-])C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: JZOQXIFAZOEDKC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 459.2, ALogP 4.14, HBA 2, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): CNC(=O)C[S+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: HYCJMYSQXYRGGS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 356.27, ALogP 3.58, HBA 2, HBD 1, PSA 52.16, QED 0.83
Compound (SMILES): CNC(=O)C[S+]([O-])C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: KUSZYZFKQFZZFL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 445.18, ALogP 3.8, HBA 2, HBD 1, PSA 52.16, QED 0.71
Compound (SMILES): O=C(C[S+]([O-])C(c1ccccc1)c1ccccc1)NCCCc1ccccc1
InChIKey: BHLUMSGEGLIFRF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.54, ALogP 4.27, HBA 2, HBD 1, PSA 52.16, QED 0.44
Compound (SMILES): [O-][S+](CCNCCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: QCMUGORVKCWDCX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 377.55, ALogP 4.75, HBA 2, HBD 1, PSA 35.09, QED 0.41
Compound (SMILES): CN(C)CC[S+]([O-])C(c1ccccc1)c1ccccc1
InChIKey: UPKKELBRAHQLKC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brain membranes
Measurement: Ki = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 287.43, ALogP 3.09, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CN(C)CC[S+]([O-])C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: FYIWAHGCHKFPFG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat brain membranes
Measurement: Ki = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.32, ALogP 4.39, HBA 2, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NHCZEDDUCRWXKT-CJKZIAQFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from GPR54
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 889.02, ALogP -3.85, HBA 12, HBD 13, PSA 383.45, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-RNJMTYCLSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from GPR54
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)cccc12
InChIKey: LMBHTVLWOCQYCS-NUISNXNRSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]kisspeptin-15 from GPR54
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 778.94, ALogP -0.23, HBA 9, HBD 8, PSA 276, QED 0.04
Compound (SMILES): C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCCCN)[C@@H]3C
InChIKey: ODSUJCQODAFZIJ-LRJLKFOKSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from PBR after 1 hr by scintillation counting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 632.85, ALogP 7.96, HBA 5, HBD 4, PSA 129.55, QED 0.16
Compound (SMILES): C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCN)[C@@H]3C
InChIKey: VRSSKHSXNULHCK-INBVONLPSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from PBR after 1 hr by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 576.75, ALogP 6.4, HBA 5, HBD 4, PSA 129.55, QED 0.26
Compound (SMILES): C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCNC(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C
InChIKey: JUCKWTGOYXMTEG-BDWZDMDRSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from PBR after 1 hr by scintillation counting
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 933.89, ALogP 10.69, HBA 6, HBD 4, PSA 145.52, QED 0.08
Compound (SMILES): C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)NCCCCCCNC(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C
InChIKey: PVWCMIJTSJWBGS-LRXCWFLPSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from PBR after 1 hr by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 990, ALogP 12.25, HBA 6, HBD 4, PSA 145.52, QED 0.06
Compound (SMILES): C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(C)CCN(C)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C
InChIKey: OQUTWZMKZVSDQT-NISVZBRWSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from PBR after 1 hr by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 961.95, ALogP 11.37, HBA 6, HBD 2, PSA 127.94, QED 0.13
Compound (SMILES): C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)C4)[C@@H](CCC(=O)N(C)CCCCCCN(C)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1)[C@@H]3C
InChIKey: UPXKCZMYGVKWFJ-WAYDFGFHSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from PBR after 1 hr by scintillation counting
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1018.06
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1
InChIKey: PYUYMBOKENEYDV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]-PK11195 from PBR after 1 hr by scintillation counting
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.32, ALogP 5.38, HBA 2, HBD 0, PSA 33.2, QED 0.51