lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: UOKRJODYISPCKA-DPJBPYIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 453.62, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CCCCC[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: NVZMDBQREWGWJI-GVOMISRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in Hartley guinea pig membrane
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 481.68, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.51
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CPUKLCWBGATLOH-JOGQASFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 439.6, ALogP 3.63, HBA 5, HBD 2, PSA 62.16, QED 0.73
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LMTDVTKJWAKCOK-WTJDDUERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: MGKSTHKJDMBFHB-SLVFJAEMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.62
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: LDOSBCOWAWYGLV-QWSBQKRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 465.63, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UFQCIXPQGNXIEB-QDVRVZIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@H](O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: CJVVNMVLRRLQPI-FILMBXGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IORJPTSIJDJGHA-WTOXNGCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in Hartley guinea pig membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JENXBMNLMNZGDU-PQBYYLDZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GBZWEJDRTZPHRK-XELDOGJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IPFGLNZEKYZGIT-XELDOGJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 479.66, ALogP 4.56, HBA 5, HBD 2, PSA 62.16, QED 0.65
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: JJRPHYKGPHREMD-JTTXIWGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.59
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: UPZKEWGLPMGEIV-PPMCTTEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.52
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AWASFRPNDANHSX-JTTXIWGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 493.69, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GQUAAJHEELJJGV-PPMCTTEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 507.72, ALogP 5.34, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCC1CCCCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: YYGPGGFPRRXHSI-VTRXWXBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 521.74, ALogP 5.73, HBA 5, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: AGFBWCLIEGGCOZ-PPMCTTEPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 501.67, ALogP 4.61, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GJCIZLCOLGPOTH-VTRXWXBFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 515.69, ALogP 5, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CCC[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: UOKRJODYISPCKA-WTOXNGCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from KOR in Hartley guinea pig membrane
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.62, ALogP 4.17, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CCCCC[C@@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: NVZMDBQREWGWJI-XELDOGJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 481.68, ALogP 4.95, HBA 5, HBD 2, PSA 62.16, QED 0.51
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: IORJPTSIJDJGHA-DPJBPYIISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 453.62, ALogP 4.02, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCN(Cc3ccccc3)CC1)N2
InChIKey: AUOHBTZZTVQXDJ-OYFGVDPJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 448.65, ALogP 6.29, HBA 4, HBD 1, PSA 33.73, QED 0.54
Compound (SMILES): CCCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: ZNNNHMQVUHNXQO-PMOQBDJRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 341.54, ALogP 6.26, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CCCCCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](C1CCCCC1)N2
InChIKey: ZNNNHMQVUHNXQO-WTIAFYNJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.54, ALogP 6.26, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: AFFXEPVBJJJLQC-PMOQBDJRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.54, ALogP 5.95, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](C1CCCCC1)N2
InChIKey: AFFXEPVBJJJLQC-WTIAFYNJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.54, ALogP 5.95, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CC(C)CCOc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](C1CCOCC1)N2
InChIKey: DTQWCHXPSGNTKM-BVYCBKJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.51, ALogP 4.8, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): Clc1cccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)c1
InChIKey: RLEKFRQTEXBWSB-ZTCOLXNVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 397.95, ALogP 6.97, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): Clc1cccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@H](C2CCCCC2)N3)c1
InChIKey: RLEKFRQTEXBWSB-OYDLWJJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.95, ALogP 6.97, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): Clc1ccccc1Oc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: WIUYYGQKVGTDQY-GLYQVZKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.95, ALogP 6.97, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): Clc1ccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1Cl
InChIKey: RVVBFSLHYPTUOP-GLYQVZKVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 432.39, ALogP 7.63, HBA 3, HBD 1, PSA 30.49, QED 0.54
Compound (SMILES): c1ccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIKey: VCIAHHQMJRBLID-ZTCOLXNVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.5, ALogP 6.32, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): c1ccc2c(c1)N[C@H](C1CCCCC1)[C@@H]1CCCO[C@H]21
InChIKey: XKVXZBJZZGVSFT-CGTJXYLNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 271.4, ALogP 4.53, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: GXKAWSAMYCHECJ-BWAGFHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 327.51, ALogP 5.87, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CCCCOc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: KMZCCWJZQIMXOB-BWAGFHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 343.51, ALogP 5.71, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Fc1ccc(COc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIKey: FZVLRMVSDATVBF-GPUOULLFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.52, ALogP 6.25, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): c1cc2c(cc1C1CCCCC1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: KHJFMOARCPFDCQ-ZTCOLXNVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.55, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): c1ccc(-c2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIKey: NVPLNHJBYGKMMK-ZTCOLXNVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.5, ALogP 6.2, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: WPCFQWDESUJIEX-WMQCIHAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 392.57, ALogP 4.22, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2)c1ccccc1
InChIKey: XTLJTMJVTYEXLV-ZTCOLXNVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 390.53, ALogP 5.78, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): Clc1ccc(Oc2ccc3c(c2)[C@H]2OCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIKey: IPXMQPOUKUOUBT-PMOQBDJRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.92, ALogP 6.58, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): CCCCCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](C1CCCCC1)N2
InChIKey: PLOUXGVSNIUAMA-BWAGFHJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 327.51, ALogP 5.87, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): Clc1ccc(CCN2CCOCC2)cc1Cl
InChIKey: LAXFJFIZPUSPPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 260.16, ALogP 2.87, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): Clc1ccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIKey: JMUKUGRFMFWFPR-ZTCOLXNVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 397.95, ALogP 6.97, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): Clc1ccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@H](C2CCCCC2)N3)cc1
InChIKey: JMUKUGRFMFWFPR-OYDLWJJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.95, ALogP 6.97, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): O=c1[nH]cc(Cl)cc1O
InChIKey: AJGLCXBDYCEVIE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of DAAO (unknown origin) by cell based assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 145.54, ALogP 0.73, HBA 2, HBD 2, PSA 53.09, QED 0.57
Compound (SMILES): Cc1c[nH]c(=O)c(O)c1
InChIKey: WLNOODYSRMFEDN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant DAAO after 30 mins by plate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 125.13, ALogP 0.39, HBA 2, HBD 2, PSA 53.09, QED 0.53
Compound (SMILES): O=c1[nH]cc(CCc2ccccc2)cc1O
InChIKey: XUXZMSAUXVFNPQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of DAAO (unknown origin) by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 215.25, ALogP 1.87, HBA 2, HBD 2, PSA 53.09, QED 0.82
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2)cc1O
InChIKey: LQVOQKJUHJKVFE-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 216.24, ALogP 1.26, HBA 3, HBD 2, PSA 65.98, QED 0.81
Compound (SMILES): CC(c1ccccc1)c1cc(O)c(=O)[nH]n1
InChIKey: XKZZYQUOKITTMO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 216.24, ALogP 1.63, HBA 3, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=c1[nH]nc(CCCc2ccccc2)cc1O
InChIKey: AYKHZIXAQMKCHB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 230.27, ALogP 1.65, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1cc(CCC2CCCCC2)[nH]nc1O
InChIKey: XOTMJYKZULIBIT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 222.29, ALogP 1.99, HBA 3, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=c1[nH]nc(CCc2ccc(Cl)cc2)cc1O
InChIKey: JZILLMBFJMBFQR-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 250.69, ALogP 1.91, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(/C=C/c2ccc(Cl)cc2)cc1O
InChIKey: QONXDCNKLRKZKF-ZZXKWVIFSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 248.67, ALogP 2.3, HBA 3, HBD 2, PSA 65.98, QED 0.86
Compound (SMILES): O=c1[nH]nc(C2CCCCC2)cc1O
InChIKey: VVTXBSWKKUAAHP-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 194.23, ALogP 1.52, HBA 3, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): CC(C)(C)CCc1cc(O)c(=O)[nH]n1
InChIKey: KBRQBXFPFHNKIU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 196.25, ALogP 1.45, HBA 3, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): O=c1cc(COc2ccccc2)[nH]nc1O
InChIKey: AMXKLTIAOPZORZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 218.21, ALogP 1.05, HBA 4, HBD 2, PSA 75.21, QED 0.81
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2F)cc1O
InChIKey: MRTSKJFBZYCZPQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccccc2C(F)(F)F)cc1O
InChIKey: KRZDWEDLOFEVQC-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): O=c1[nH]nc(CCc2cccc(F)c2)cc1O
InChIKey: SGRRWLUYJCYTST-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2cccc(C(F)(F)F)c2)cc1O
InChIKey: ZYHBNBNPWBZULJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): COc1cccc(CCc2cc(O)c(=O)[nH]n2)c1
InChIKey: RPPHASUEWQGCLO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 246.27, ALogP 1.27, HBA 4, HBD 2, PSA 75.21, QED 0.85
Compound (SMILES): O=c1[nH]nc(CCc2ccc(F)cc2)cc1O
InChIKey: VXMITFXRZIEUCJ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 234.23, ALogP 1.4, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=c1[nH]nc(CCc2ccc(C(F)(F)F)cc2)cc1O
InChIKey: QBQMUMMSYHUDFM-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.24, ALogP 2.28, HBA 3, HBD 2, PSA 65.98, QED 0.91
Compound (SMILES): COc1ccc(CCc2cc(O)c(=O)[nH]n2)cc1
InChIKey: YDXOZGMGXDPRQB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 246.27, ALogP 1.27, HBA 4, HBD 2, PSA 75.21, QED 0.85
Compound (SMILES): O=c1[nH]nc(CCc2cc(F)cc(F)c2)cc1O
InChIKey: BLEWCUQOJLGDAH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 252.22, ALogP 1.54, HBA 3, HBD 2, PSA 65.98, QED 0.87
Compound (SMILES): O=c1[nH]nc(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1O
InChIKey: JRZSGUBDBHTWCQ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.23, ALogP 3.3, HBA 3, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): COc1cc(CCc2cc(O)c(=O)[nH]n2)cc(OC)c1
InChIKey: ZDHDWGYWUPEHEN-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35078
Assay: Inhibition of rat full length DAAO overexpressed in HEK293 cells after 30 mins by plate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 276.29, ALogP 1.28, HBA 5, HBD 2, PSA 84.44, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DESXQMDTSLQSEU-PUEOQNOSSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9/alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced currents after 300 secs by two-electrode voltage clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1791.99
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WJOOZUVYTVATRM-VWDRRFRJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9/alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced currents after 300 secs by two-electrode voltage clamp assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1831.03
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YUGOSTWGFBCZEA-PIJHVLQJSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9/alpha10 nAChR expressed in Xenopus oocytes assessed as inhibition of acetylcholine-induced currents after 300 secs by two-electrode voltage clamp assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1807.99
Compound (SMILES): CC(C)(C)C(=O)NCCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: GMILTSIKPMSSBB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.55, ALogP 2.95, HBA 6, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: VFTCCJSLGAXIGU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 390.51, ALogP 1.07, HBA 7, HBD 2, PSA 104.45, QED 0.79
Compound (SMILES): CS(=O)(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: BKOWIHMCGFRARN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 383.5, ALogP 0.95, HBA 7, HBD 2, PSA 118.28, QED 0.77
Compound (SMILES): CS(=O)(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: QXTKWWOUIXSBEW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.49, ALogP -0.54, HBA 8, HBD 2, PSA 121.52, QED 0.69
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CN4CCCC4)CC3)c2s1
InChIKey: UQYCPGDIEUPDPU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.47, ALogP 2.1, HBA 6, HBD 1, PSA 75.35, QED 0.92
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CCN4CCCC4)CC3)c2s1
InChIKey: QQSPATQSWSHBGK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 359.5, ALogP 2.49, HBA 6, HBD 1, PSA 75.35, QED 0.89
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCN(CCN4CCCC4)CC3)c2s1
InChIKey: TUPOUUWFQWSCOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.49, ALogP 1.01, HBA 7, HBD 1, PSA 78.59, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)oc23)CC1
InChIKey: IGMPDCGJVCVHFH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 373.46, ALogP 2.09, HBA 6, HBD 2, PSA 114.35, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ccnc3cc(C(N)=O)sc23)CC1
InChIKey: PADFWVDPPOPSCS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.54, ALogP 3.16, HBA 5, HBD 2, PSA 88.32, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2nccc3cc(C(N)=O)sc23)CC1
InChIKey: QAYWRJFDCIJVSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 388.54, ALogP 3.16, HBA 5, HBD 2, PSA 88.32, QED 0.82
Compound (SMILES): Cc1c(C(N)=O)sc2c(N3CCC(CCNC(=O)C(C)(C)C)CC3)ncnc12
InChIKey: NVZUKEJLRYCMHJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.55, ALogP 2.87, HBA 6, HBD 2, PSA 101.21, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(=O)O)sc23)CC1
InChIKey: LNUHGARTZKDJOD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.51, ALogP 3.16, HBA 6, HBD 2, PSA 95.42, QED 0.81
Compound (SMILES): CNC(=O)c1cc2ncnc(N3CCC(CCNC(=O)C(C)(C)C)CC3)c2s1
InChIKey: ZOLKSSQGYNJJHD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 403.55, ALogP 2.82, HBA 6, HBD 2, PSA 87.22, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3ccsc23)CC1
InChIKey: JGOJNINFLAGXME-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human His-tagged SIRT3 (102 to 399) expressed in Escherichia coli BL21(DE3) assessed as inhibition of deacetylation of Ac-RHKKAcW-NH2 substrate preincubated for 20 mins measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.5, ALogP 3.46, HBA 5, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIKey: RMPBELBATFIZNT-AUWJEWJLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 428.32, ALogP 4.93, HBA 5, HBD 1, PSA 70.75, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2cccc(Cl)n2)nn(C)c1-c1ccc(F)cc1
InChIKey: CEXONXJNISGFPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 344.78, ALogP 3.84, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2cccc(C(F)(F)F)n2)nn(C)c1-c1ccc(F)cc1
InChIKey: XEOUHKRCFUTCQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.33, ALogP 4.2, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)ccc1F
InChIKey: BCMXQWFCCMIMID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.35, ALogP 3.63, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1c(C(=O)Nc2cc(Cl)ccn2)nn(C)c1-c1ccc(F)cc1
InChIKey: YPYRUNYMDILNQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 344.78, ALogP 3.84, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1c(C(=O)Nc2ccc(F)cn2)nn(C)c1-c1ccc(F)cc1
InChIKey: RSJMPFBXAJJTAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 328.32, ALogP 3.32, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Cl)cn2)nn(C)c1-c1ccc(F)cc1
InChIKey: CFPBXYUWXALJIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 344.78, ALogP 3.84, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): Cc1c(C(=O)Nc2ccncc2)nn(C)c1-c1ccc(F)cc1
InChIKey: ZAJNXWBAJTVQLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 300.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.33, ALogP 3.18, HBA 4, HBD 1, PSA 59.81, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)ccn1
InChIKey: STVUDYCSQHUKDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 94.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 324.36, ALogP 3.49, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1c(C(=O)Nc2ccnc(Cl)c2)nn(C)c1-c1ccc(F)cc1
InChIKey: HHQNDKZHVIQITA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 344.78, ALogP 3.84, HBA 4, HBD 1, PSA 59.81, QED 0.73
Compound (SMILES): Cc1c(C(=O)Nc2ccnc(F)c2)nn(C)c1-c1ccc(F)cc1
InChIKey: XATJWBSAQYSZGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 328.32, ALogP 3.32, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2ccnc(Cl)n2)nn(C)c1-c1ccc(F)cc1
InChIKey: TWPFFXACUSHVTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 345.76, ALogP 3.23, HBA 5, HBD 1, PSA 72.7, QED 0.74
Compound (SMILES): Cc1csc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)n1
InChIKey: RGRWZXHDRHFXDI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 330.39, ALogP 3.55, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1cnc(NC(=O)c2nn(C)c(-c3ccc(F)cc3)c2C)s1
InChIKey: RFQANKNFJBQQGX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.39, ALogP 3.55, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1csc(C#Cc2cccnc2)n1
InChIKey: ZTOHOXCKSPKZEM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(F)cc3)c2C)n1
InChIKey: YQFYIHPLHNEXNE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 324.36, ALogP 3.58, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)n(-c3ccc(Cl)c(Cl)c3)c2C)n1
InChIKey: IZARPTGZMISRHJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 375.26, ALogP 4.75, HBA 4, HBD 1, PSA 59.81, QED 0.72