lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C)C[C@H]2C)cc1
InChIKey: BNEAXOWTFLKGSP-NTKDMRAZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 409.57, ALogP 4.66, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C(C)[C@H]3[C@H]1C5
InChIKey: IDNRCZFCNAZKHZ-RIAUUXGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 412.53, ALogP 5.18, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C(C)[C@H]3[C@H]1C5
InChIKey: FOABREBCGIGLAE-DYTMKRRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 412.53, ALogP 5.18, HBA 3, HBD 2, PSA 48.49, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(C3CCC(C)(C)CC3)C2)C1
InChIKey: HCNXPYMDAMAEAE-LOSJGSFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-stimulated G-protein/[35S]GTPcS binding in CHO cells expressing human MCH1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 590.76, ALogP 6.68, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1NC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: KHXWGZGVODXABJ-ARNLJNQMSA-N
Target: Cysteine proteinase B (SINGLE PROTEIN), Leishmania mexicana
UniProt: P36400
Assay: Binding affinity against Leishmania mexicana cysteine peptidase B (CPB)
Measurement: Ki = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.63, ALogP 2.94, HBA 5, HBD 2, PSA 98.82, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: XVXGIBWJZKQFOS-ARNLJNQMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity against cathepsin S
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 490.6, ALogP 2.59, HBA 5, HBD 1, PSA 90.03, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: UDPRWQLZVHVIPZ-GSLIJJQTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity against cathepsin S
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 503.64, ALogP 3.82, HBA 4, HBD 1, PSA 86.79, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1OC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: SRHXJKCCOBQAOP-ZDXQCDESSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity against cathepsin S
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 492.58, ALogP 2.13, HBA 6, HBD 1, PSA 99.26, QED 0.64
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N(C(=O)c2ccc(Oc3ccccc3)cc2)c2nc(C(=O)O)cs2)CC1
InChIKey: BJHLUNPROPFOQR-BGYRXZFFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 478.61, ALogP 6.89, HBA 5, HBD 1, PSA 79.73, QED 0.42
Compound (SMILES): C[C@@H]1CCCC[C@H]1N(C(=O)c1ccc(Oc2ccccc2)cc1)c1nc(C(=O)O)cs1
InChIKey: SORWKNICPKNNRF-IIBYNOLFSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 436.53, ALogP 5.86, HBA 5, HBD 1, PSA 79.73, QED 0.52
Compound (SMILES): C[C@H]1CC[C@@H](N(C(=O)c2ccc(Oc3ccccc3)cc2)c2nc(C(=O)O)cs2)CC1
InChIKey: YTKFOIQXUYHGOW-MAEOIBBWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 436.53, ALogP 5.86, HBA 5, HBD 1, PSA 79.73, QED 0.52
Compound (SMILES): CC(C)COC(=O)N[C@H](C(=O)N1CC(OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F)C(C)C
InChIKey: HEPRFYCVWWRMAE-JZHHYDKJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C virus Non structural protein 3 serine protease/Non structural protein 4A serine protease
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 724.75, ALogP 4.05, HBA 7, HBD 4, PSA 163.37, QED 0.18
Compound (SMILES): COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(OC)[C@@H](C2)N(C)CC3
InChIKey: QWWYRGKGEGISFR-NSISKUIASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6]-deltorphin II from delta opioid receptor of rat brain membranes
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 340.42, ALogP 2.53, HBA 5, HBD 1, PSA 65.72, QED 0.9
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)CCC(=O)C3
InChIKey: MCSOAHVAIJXNDN-ZTFGCOKTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of[3H]U69,593 from kappa opioid receptor of rat brain membranes
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 317.39, ALogP 1.38, HBA 5, HBD 2, PSA 70, QED 0.82
Compound (SMILES): COc1ccc2c(c1O)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3
InChIKey: ZMCMSGKSLGXFGS-ATZDWAIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6]-deltorphin II from delta opioid receptor of rat brain membranes
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.4, ALogP 1.87, HBA 5, HBD 2, PSA 76.72, QED 0.82
Compound (SMILES): COc1ccc2c(c1OC)[C@@]13C=C(C#N)CC[C@@]1(O)[C@@H](C2)N(C)CC3
InChIKey: MNCVRVFRFKEAMM-NSISKUIASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6]-deltorphin II from delta opioid receptor of rat brain membranes
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 340.42, ALogP 2.18, HBA 5, HBD 1, PSA 65.72, QED 0.89
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: JIZIIPYPMGBADK-QLBRKBSLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant human DOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 391.47, ALogP 2.97, HBA 5, HBD 1, PSA 59, QED 0.87
Compound (SMILES): C=CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YTYSMQUWSIEJSV-XFWGSAIBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]deltorphin II binding to opioid receptor delta from rat brain membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 341.41, ALogP 1.96, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: FCIDDJPMOSRHJG-XFKAJCMBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant human DOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 315.37, ALogP 1.4, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CCO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIKey: YNNFSTLAUJEYHI-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]deltorphin II binding to opioid receptor delta from rat brain membranes
Measurement: Ki = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 433.55, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2cccc3ccccc23)[C@H]1C5
InChIKey: QCOHCCAYFMDVKX-HBMTYJCASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]deltorphin II binding to opioid receptor delta from rat brain membranes
Measurement: Ki = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 441.53, ALogP 4.12, HBA 5, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: BROLKJHQMMXCRO-LJYZBVLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]deltorphin II binding to opioid receptor delta from rat brain membranes
Measurement: Ki = 3.67 nM (pChEMBL 8.4399995803833)
Descriptors: MW 405.49, ALogP 3.36, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2c(Cl)cccc2Cl)[C@H]1C5
InChIKey: WOAFLDTXSHAUKV-QLBRKBSLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H][Ile5,6]deltorphin II binding to opioid receptor delta from rat brain membranes
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.36, ALogP 4.28, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YZUKMCNAQHMHIQ-ORZNUPDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.55, ALogP 4.35, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CC(C)N1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: HWYXZCQCAXCQOR-SXPGVMETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YAIPVGIZVNJFSG-ORZNUPDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.53, ALogP 4.13, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CC(C)CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: BEVXSLFDRXFERL-ORZNUPDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 430.55, ALogP 4.21, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CCCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GOLXYWIDKOWDCQ-HYJYBNJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.6, ALogP 5.13, HBA 4, HBD 3, PSA 68.72, QED 0.45
Compound (SMILES): CCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GTZZJXACLAMRNF-YEHREXKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.52, ALogP 3.96, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCCC1c2c([nH]c3ccccc23)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]13
InChIKey: YLFVOHQBMMEFKC-NDIDVLCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 414.55, ALogP 5.41, HBA 3, HBD 2, PSA 48.49, QED 0.6
Compound (SMILES): C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: ZFMVWAWSKLAVOE-YEHREXKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: UYFOANFUTFLIOV-YEHREXKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 416.52, ALogP 3.82, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): CCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: IWSGNBBJILPDPI-HLJLCZKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 444.58, ALogP 4.74, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YYMLAPSSCTYSTC-LZQXYRQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.47, ALogP 3.18, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PAESXPKWFLPKAY-SXPGVMETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@H]3[C@H]1C5
InChIKey: LGKQZPYRRAWJJB-LSQVQBOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.44, ALogP 3.68, HBA 3, HBD 2, PSA 48.49, QED 0.64
Compound (SMILES): CC1c2c([nH]c3ccccc23)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(C)[C@H](C4)[C@H]13
InChIKey: BKKGVUYVPORNKS-FADUOPEJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 372.47, ALogP 4.24, HBA 3, HBD 2, PSA 48.49, QED 0.62
Compound (SMILES): C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PUQMBDFIIVFHRS-VNYVSCHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: CMBGPDWQQWEAIP-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.57, ALogP 5.42, HBA 3, HBD 3, PSA 107.48, QED 0.24
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-FGZHOGPDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccsc1
InChIKey: JKZSORGVLCRTAY-PMACEKPBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccsc1
InChIKey: JKZSORGVLCRTAY-VQTJNVASSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.5, ALogP 3.93, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1C[C@H](O)c2ccccc2[C@H]1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-FDFHNCONSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1C[C@@H](O)c2ccccc2[C@@H]1c1ccccc1
InChIKey: LRNNBJBAUXSVMH-FSSWDIPSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity for rat heart muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 378.47, ALogP 3.36, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: KXEMINRANVTICS-WOJBJXKFSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibitory activity against recombinant human PDGFR
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 449.49, ALogP 4.23, HBA 6, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)N(C)CC[C@]314
InChIKey: CEMNPQJBUQZWJA-LDHJJSPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 478.98, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(C)CC[C@]314
InChIKey: SXVUBZDBQVNZMU-LRRKNOCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.56, ALogP 3.19, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1
InChIKey: JRFZMFGBYRTYRZ-MDZANWBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.53, ALogP 2.89, HBA 5, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C5
InChIKey: PMHKQZZWOMGKBX-IAYRCESESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 475.5, ALogP 2.49, HBA 7, HBD 2, PSA 122.01, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(C)CC[C@]314
InChIKey: LCRBGGVXFPUISF-UXWNPHPLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 478.98, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HZDFHSBNWGNVNS-LDHJJSPKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 444.53, ALogP 2.89, HBA 5, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): Cc1ccc(CCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1
InChIKey: PYNREKIOUOZLTH-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 446.55, ALogP 2.81, HBA 5, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(C)CC[C@]314
InChIKey: DXMFOUDANJICCW-BSUKXFEISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTPgammaS binding to human recombinant MOR
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 458.56, ALogP 3.19, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)N1CC[C@]2(CCC(=O)N2)C1=O
InChIKey: AVSGKJVHEXVAHZ-CKJXQJPGSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Effective concentration required to activate TRH-R receptor in AtT-20 mouse pituitary tumor cells
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.46, ALogP -0.04, HBA 4, HBD 2, PSA 112.81, QED 0.72
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N([C@H](C)c1ccccc1)C2
InChIKey: ZWTDOCSTWCEIAL-SGTUBPSTSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 273.38, ALogP 3.16, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CC=C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Br-].[Br-]
InChIKey: IULOHWLFKDQAPI-QHKRVHTNSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 666.91, ALogP 5.67, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): C[N+]12CC[C@@]34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(C)CC[C@]9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Cl-].[Cl-]
InChIKey: WXNSHGPLMBSDIZ-YMIYBRTNSA-L
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 614.83, ALogP 4.56, HBA 4, HBD 0, PSA 24.94, QED 0.32
Compound (SMILES): [O-][N+]1=CC(c2ccc(Oc3ccccc3)cc2)=[N+]([O-])C2CCCCC21
InChIKey: QUQPREFMDUPVMG-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.39, ALogP 3.68, HBA 3, HBD 0, PSA 61.37, QED 0.63
Compound (SMILES): O=C(c1ccccc1)N(O)CCCP(=O)(O)O
InChIKey: IIWMVQGECOWGCK-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.2, ALogP 1.09, HBA 3, HBD 3, PSA 98.07, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(C3CC(C)(C)N([O])C(C)(C)C3)[nH]c2n(CCC)c1=O
InChIKey: ZKGPDIPRRXVHRF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to adenosine A2a receptor
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 390.51, ALogP 2.79, HBA 6, HBD 1, PSA 95.82, QED 0.85
Compound (SMILES): CCCC1C(=O)Nc2nc(-c3ccc(OCC(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)[nH]c2C1=O
InChIKey: GPEFJUIYWKPKIL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to adenosine A2a receptor
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 496.59, ALogP 3.49, HBA 6, HBD 3, PSA 136.32, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(C3=CC(C)(C)N([O])C3(C)C)[nH]c2n(CCC)c1=O
InChIKey: GYMKCPNKUNQKQT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to adenosine A2a receptor
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 374.46, ALogP 2.31, HBA 6, HBD 1, PSA 95.82, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC2=CC(C)(C)N([O])C2(C)C)c1=O
InChIKey: ROQCRPVUAOXGQA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to adenosine A2a receptor
Measurement: Ki = 8783 nM (pChEMBL 5.059999942779541)
Descriptors: MW 414.53, ALogP 3.1, HBA 6, HBD 1, PSA 95.82, QED 0.76
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Cl)cc12
InChIKey: JEYKBVBGFCMXAB-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]-LSD binding to 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc12
InChIKey: HJRBYTHOWGFPSH-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]-LSD binding to 5-hydroxytryptamine 7 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12
InChIKey: ZVQLQRWNPNZTMX-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.49, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@H]4CCCN4C)c3c2)cc1
InChIKey: YWZXVSGZOKGKHU-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 399.52, ALogP 3.61, HBA 4, HBD 2, PSA 74.43, QED 0.66
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc12
InChIKey: YUOITHDJQWZYHP-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 437.49, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XHCMMJPZXZJLCC-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 453.49, ALogP 4.5, HBA 4, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1cccc(Cl)c1
InChIKey: XPVDVXZPPBMZSV-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.91, ALogP 3.92, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1)c1ccc(F)cc1F
InChIKey: HVHSZVFAMQRUIS-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective agonist concentration in cAMP release assay in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 391.44, ALogP 3.54, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc12
InChIKey: ZVQLQRWNPNZTMX-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT stimulated cAMP production in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.49, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc12
InChIKey: YUOITHDJQWZYHP-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT stimulated cAMP production in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 437.49, ALogP 4.62, HBA 3, HBD 2, PSA 65.2, QED 0.61
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: XHCMMJPZXZJLCC-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT stimulated cAMP production in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 453.49, ALogP 4.5, HBA 4, HBD 2, PSA 74.43, QED 0.58
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]cc(C[C@@H]4CCCN4C)c3c2)cc1
InChIKey: DFFMMBXYEZXXOU-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT stimulated cAMP production in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.57, ALogP 4.73, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIKey: RIODAMKKYXEOCC-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT stimulated cAMP production in HeLa cells expressing human 5-hydroxytryptamine 6 receptor
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 419.55, ALogP 4.76, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): N#C[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: WNQAJNNTYHSICO-UPJWGTAASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human LNZ308 cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.37, ALogP 1.48, HBA 5, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C(F)(F)F)cc5)C4)n3C)cccc2n1
InChIKey: AWJOAMPQOUEKCN-KDYSTLNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.63, ALogP 6.11, HBA 6, HBD 0, PSA 46.84, QED 0.22
Compound (SMILES): Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccccc1
InChIKey: KPSCTAUZOJQHBV-NZQKXSOJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.55, ALogP 5.26, HBA 5, HBD 0, PSA 33.95, QED 0.36
Compound (SMILES): Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: WHGLFZPJAYDODK-WMZHIEFXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 473.57, ALogP 4.96, HBA 6, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1
InChIKey: OTKZOEOQKWTXMD-GHTZIAJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.53, ALogP 4.05, HBA 7, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C
InChIKey: RZEKPECTALABSH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1
InChIKey: QVNYQMPOJPXEFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetidile from human ERG by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.55, ALogP 3.98, HBA 7, HBD 0, PSA 59.98, QED 0.42
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(C)C(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SIKVQYFPRNFSGT-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.61, ALogP 0.25, HBA 11, HBD 5, PSA 200.9, QED 0.25
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](C(F)F)[C@@H](O)[C@H]1O
InChIKey: YQLJSFYLQCBEKY-TXDDJGQJSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Activity determined in rat liver S-adenosyl-L-homocysteine hydrolase and expressed as Kinactivator values.
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 287.23, ALogP -0.71, HBA 8, HBD 3, PSA 119.31, QED 0.67
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(C(F)(F)F)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ILBCDRCMAKDQGR-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 495.42, ALogP 1.24, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4cccc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GSAPQWYTYADBOD-CDJKEZFESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from cloned rat Adenosine A3 receptor in stably transfected CHO cells
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 495.42, ALogP 1.24, HBA 9, HBD 5, PSA 163.52, QED 0.35
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CCCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UWISFKOCNMHOGN-YSPQCQSRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 574.62, ALogP 0.4, HBA 11, HBD 5, PSA 200.9, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC56CC7CC(CC(C7)C5)C6)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OUMPAQRQUCOGHW-UVJUEXBPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 640.72, ALogP 1.47, HBA 11, HBD 6, PSA 209.69, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CCCl)CCCl)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DONIJSNWGHAIHE-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 631.5, ALogP 0.69, HBA 11, HBD 5, PSA 200.9, QED 0.19
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OOHIOTPBUUPYRI-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 576.59, ALogP -0.75, HBA 12, HBD 5, PSA 210.13, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)Nc5ccc(OC)cc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FNEKIXGYOZPREV-UZNLOIBPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 612.63, ALogP 1.03, HBA 12, HBD 6, PSA 218.92, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC5CCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LVISRGLHFQGQFH-YSPQCQSRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 574.62, ALogP 0.45, HBA 11, HBD 6, PSA 209.69, QED 0.22
Compound (SMILES): CCCCCNS(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: XVWBGEPJQXMTFC-YSPQCQSRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 576.64, ALogP 0.69, HBA 11, HBD 6, PSA 209.69, QED 0.18
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: LAJROYQOKUALFD-BITNSZHFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 534.56, ALogP -0.48, HBA 11, HBD 6, PSA 209.69, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(CC)CC)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NNAFGTHUVTVGBZ-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 562.61, ALogP 0.26, HBA 11, HBD 5, PSA 200.9, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NCc5ccccc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CWOFCLDTHQQLNI-UZNLOIBPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 596.63, ALogP 0.7, HBA 11, HBD 6, PSA 209.69, QED 0.16
Compound (SMILES): C=CCN(C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: UXZTXTGBYVLFLC-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 560.59, ALogP 0.03, HBA 11, HBD 5, PSA 200.9, QED 0.22
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC5CCCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DGSYKWLOYSOBQK-PHTWQSKTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 588.65, ALogP 0.84, HBA 11, HBD 6, PSA 209.69, QED 0.22
Compound (SMILES): CCCNS(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: SDQKYEZFWVBNCI-VDXVPGQCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 548.58, ALogP -0.09, HBA 11, HBD 6, PSA 209.69, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)NC(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NMRKWFWLSWYRCH-VDXVPGQCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 562.61, ALogP 0.3, HBA 11, HBD 6, PSA 209.69, QED 0.23
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OBANGDGIURMRFI-BITNSZHFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 534.56, ALogP -0.52, HBA 11, HBD 5, PSA 200.9, QED 0.26
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CC=CC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZEMSZLYGSLKYJV-OFRRTHGGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to Adenosine A2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 558.58, ALogP -0.21, HBA 11, HBD 5, PSA 200.9, QED 0.24
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: XSBIOWQBSLLZLW-PHTWQSKTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 586.63, ALogP 0.59, HBA 11, HBD 5, PSA 200.9, QED 0.2
Compound (SMILES): CCNC(=O)[C@H]1OC(n2cnc3c(NC(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: KHYJLPTZAVFTQO-OFRRTHGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 560.59, ALogP 0.01, HBA 11, HBD 5, PSA 200.9, QED 0.26
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)Nc2ncnc3c2ncn3C2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)cc1
InChIKey: YMMCGFOMYASSRW-PHTWQSKTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 590.66, ALogP 1.04, HBA 11, HBD 5, PSA 200.9, QED 0.21
Compound (SMILES): CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C.[I-]
InChIKey: UNSCTEHABQTZJS-UHFFFAOYSA-M
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 283.42, ALogP 3.84, HBA 2, HBD 0, PSA 7.12, QED 0.77
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-].[I-].[I-]
InChIKey: TZTXTTSMOXNBKH-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=7.0
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 755.06, ALogP 8.51, HBA 6, HBD 0, PSA 126.9, QED 0.04
Compound (SMILES): Cc1ccc(NCCCN)c([N+](=O)[O-])c1
InChIKey: FKZUPMCBVURANR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-tagged PCAF bromodomain (719 to 832 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Biotin-GISYGR-AcK-KKRRQRRRP as substrate incubated for 12 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 209.25, ALogP 1.66, HBA 4, HBD 2, PSA 81.19, QED 0.44
Compound (SMILES): CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-AJWVYOOVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor was determined by using [3H]mesulergine as radioligand
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-DIERRCTGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human D3 dopamine receptor was determined by using [3H]YM-09151-2 as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7