lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)C(C)C)ccc1OC
InChIKey: WJVIXGMRBQLYFG-NZQKXSOJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin by fluorescence based FRET assay in presence of plasma
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 603.66, ALogP 3.43, HBA 8, HBD 2, PSA 115.43, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: WPSURGXSNWIBBJ-BJKOFHAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam fluorometric substrate
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 533.69, ALogP 2.67, HBA 7, HBD 2, PSA 106.2, QED 0.36
Compound (SMILES): Oc1ccccc1C(O)/C=C/c1ccccn1
InChIKey: CMCAVJLJULGXKY-CMDGGOBGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 227.26, ALogP 2.53, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): Oc1ccccc1C(O)/C=C/c1ccncc1
InChIKey: BJGSRXODPULPNJ-AATRIKPKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase assessed as inhibition of L-DOPA oxidase activity
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 227.26, ALogP 2.53, HBA 3, HBD 2, PSA 53.35, QED 0.85
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2cc([N+](=O)[O-])ccc2cn1
InChIKey: XIIVDDDMNYXPRO-YSAQZOOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccc([N+](=O)[O-])cc2cn1
InChIKey: VUELFNPAXFTJBB-YSAQZOOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.59, ALogP 3.21, HBA 8, HBD 3, PSA 138.06, QED 0.33
Compound (SMILES): CN(C)c1ccc2cc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)ncc2c1
InChIKey: RKYIVQNLDQEZRZ-VWUFSNCOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 540.66, ALogP 3.37, HBA 7, HBD 3, PSA 98.16, QED 0.46
Compound (SMILES): COc1cc2cnc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2cc1OC
InChIKey: PDQAKNFWMDCGQC-MVEZPGGSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 557.65, ALogP 3.32, HBA 8, HBD 3, PSA 113.38, QED 0.42
Compound (SMILES): CN(C)c1ccc2c(c1)CN(C)C(C(=O)N[C@H]1CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)C2
InChIKey: ZTDNIZYKQQFUSZ-RYGRAZSESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS binding assay
Measurement: Ki = 4.91 nM (pChEMBL 8.3100004196167)
Descriptors: MW 558.72, ALogP 2.56, HBA 7, HBD 3, PSA 88.51, QED 0.52
Compound (SMILES): N#Cc1cccc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1
InChIKey: CWRLFOJCFRYVJX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.91, ALogP 5.32, HBA 5, HBD 0, PSA 70.82, QED 0.46
Compound (SMILES): N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccc(Cl)cc2)c1
InChIKey: UYVOZUXHKOMLBE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in primary E17 rat embryo neuron assessed as ca2+ level by fluo-4/AM assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 428.9, ALogP 5.46, HBA 5, HBD 0, PSA 70.82, QED 0.43
Compound (SMILES): O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: GNANLBVBXSQNJJ-YADHBBJMSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 408.5, ALogP 3.81, HBA 3, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): CC1(C)[C@H](NC(=O)N2CCC(Oc3ccc(CCC(=O)O)cc3)CC2)[C@H]1c1ccccc1
InChIKey: BZPCKWFSLMFLMJ-DNQXCXABSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 436.55, ALogP 4.45, HBA 3, HBD 2, PSA 78.87, QED 0.67
Compound (SMILES): C[C@H]1[C@H](NC(=O)N2CCC(Oc3ccc(CCC(=O)O)cc3)CC2)[C@H]1c1ccccc1
InChIKey: VFIRCZMWVUCUDN-VEYWIMSWSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 422.53, ALogP 4.06, HBA 3, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): C[C@@H]1[C@H](NC(=O)N2CCC(Oc3ccc(CCC(=O)O)cc3)CC2)[C@H]1c1ccccc1
InChIKey: VFIRCZMWVUCUDN-VWMXVWASSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 422.53, ALogP 4.06, HBA 3, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIKey: VQQDJLMIDZHNMF-WLNZHLEZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 484.6, ALogP 5.21, HBA 3, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): O=C(O)CCc1ccc(OC2CCN(C(=O)N[C@@H]3[C@@H](c4ccc(F)cc4)[C@H]3c3ccc(F)cc3)CC2)cc1
InChIKey: JMJDQFUMRJCLNR-WLNZHLEZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 520.58, ALogP 5.48, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): O=C(N[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1)N1CCCCC1
InChIKey: QJLQBBPBISEHGI-PMOLBWCYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 320.44, ALogP 4.13, HBA 1, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CN1CCN(C(=O)N[C@@H]2[C@@H](c3ccccc3)[C@H]2c2ccccc2)CC1
InChIKey: LEQRENHIKQQYRF-PMOLBWCYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 335.45, ALogP 2.89, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CS(=O)(=O)N[C@@H]1CCCN(C(=O)N[C@@H]2[C@@H](c3ccccc3)[C@H]2c2ccccc2)C1
InChIKey: ALZCGQNKCYLGMB-CGXNFDGLSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 413.54, ALogP 2.66, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): O=C(N[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1)N1CCC[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: WHPCZTNMANZIAX-BPHNFWMXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of recombinant rat soluble epoxide hydrolase assessed as increase in fluorescence intensity by fluorescence plate reader
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 493.6, ALogP 4.23, HBA 3, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: UMNOHXLPNDJCMM-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 336.44, ALogP 2.13, HBA 3, HBD 2, PSA 52.57, QED 0.9
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C(O)(c1cccs1)c1cccs1
InChIKey: ZJSWMRJWTWJORH-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 348.49, ALogP 2.26, HBA 5, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C(c1cccs1)c1cccs1
InChIKey: MDSAFGBQDVEKGD-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 229.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 332.49, ALogP 3.15, HBA 4, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)[C@](O)(c1cccs1)C1CCCC1
InChIKey: SWLGIXHESZQGPK-MAUKXSAKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 334.49, ALogP 2.34, HBA 4, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): CCC(O)(C(=O)N[C@H]1CN2CCC1CC2)c1cccs1
InChIKey: WOQRTLKHUAYKIA-SFVWDYPZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 476.1 nM (pChEMBL 6.320000171661377)
Descriptors: MW 294.42, ALogP 1.56, HBA 4, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIKey: PSFULERNVNPNAD-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 101.1 nM (pChEMBL 7)
Descriptors: MW 334.42, ALogP 2.11, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: RRBQMQSYNDZVOX-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 347.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 334.42, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1CN2CCC1CC2
InChIKey: GZYGHLOFWVNJOI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 285.9 nM (pChEMBL 6.539999961853027)
Descriptors: MW 348.45, ALogP 3.48, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: ZOQNBZKVHYFHGD-XPTDNKBGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.68, ALogP 4.4, HBA 4, HBD 2, PSA 49.33, QED 0.48
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCc3cccs3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: YZCFWWYSYVLNNC-DVWUEADGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 473.71, ALogP 4.47, HBA 5, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: QTQTVZHMXYTWLO-OUIHKFQYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 469.65, ALogP 3.85, HBA 5, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: HMMFYOXCKMHKFL-JXJWEVJGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 483.68, ALogP 4.24, HBA 5, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1.[Br-]
InChIKey: WVXIGPWCHZXWDZ-JXJWEVJGSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 467.68, ALogP 5.14, HBA 4, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): CN(CCC[N+]12CCC(CC1)[C@@H](NC(=O)C1(O)c3ccccc3-c3ccccc31)C2)c1ccccc1.[Cl-]
InChIKey: OLPZDLPPXQWQNY-STNBFCITSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 804.2 nM (pChEMBL 6.090000152587891)
Descriptors: MW 482.65, ALogP 4.15, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-]
InChIKey: RYPRTVDFRFJHLK-XDVWKIBCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 469.61, ALogP 5.12, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1C[N+]2(CCCn3cccc3)CCC1CC2.[Br-]
InChIKey: NIHSLQJBOAEDMA-ZJKFLMFHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 136.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 456.61, ALogP 4.88, HBA 3, HBD 0, PSA 34.47, QED 0.5
Compound (SMILES): CN(C(=O)C1c2ccccc2Oc2ccccc21)[C@H]1C[N+]2(CCCOc3ccc(-c4ccccc4)cc3)CCC1CC2.[Cl-]
InChIKey: XAOYXWBMNWEHTO-ODDGICHGSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 receptor expressed in CHOK1 cell membranes after 4 hrs by scintillation counting method
Measurement: IC50 = 140.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 559.73, ALogP 7.13, HBA 3, HBD 0, PSA 38.77, QED 0.17
Compound (SMILES): N#Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)nc1
InChIKey: IWXCTECTOVHQKC-YLDWFPEWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.57, ALogP 2.34, HBA 7, HBD 2, PSA 105.38, QED 0.72
Compound (SMILES): N#Cc1ccc(C2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: IMCJKOCYTHOIMN-CRTMNGTDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 456.59, ALogP 4.01, HBA 5, HBD 2, PSA 89.25, QED 0.73
Compound (SMILES): N#Cc1ccc(C2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)nc1
InChIKey: PVMDFQDHEIDDCS-XUXRVEEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 457.58, ALogP 3.4, HBA 6, HBD 2, PSA 102.14, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCC(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: OVICLMFLCFHCCV-BXBDZFQNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 456.59, ALogP 4.01, HBA 5, HBD 2, PSA 89.25, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCC(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)nc1
InChIKey: NENNJMIHZPOYNW-XUXRVEEOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 457.58, ALogP 3.4, HBA 6, HBD 2, PSA 102.14, QED 0.73
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: HGLBQHRAJDJRGV-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 450.56, ALogP 3.22, HBA 5, HBD 2, PSA 68.7, QED 0.75
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccc(Cl)cc3)CC2)n1
InChIKey: SRZQDUHAUCRSDQ-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 467.01, ALogP 3.73, HBA 5, HBD 2, PSA 68.7, QED 0.72
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)n1
InChIKey: ZHHANMUCTQKMFU-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 500.57, ALogP 4.1, HBA 5, HBD 2, PSA 68.7, QED 0.66
Compound (SMILES): Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: LAVSZVYQGPKDEP-MWQOACSISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 446.6, ALogP 3.39, HBA 5, HBD 2, PSA 68.7, QED 0.75
Compound (SMILES): COc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: NYRVWYFBGAZFJF-CUFZNKPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.59, ALogP 3.09, HBA 6, HBD 2, PSA 77.93, QED 0.71
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n1
InChIKey: OGSHMZAGNJFKSO-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 477.57, ALogP 2.99, HBA 7, HBD 2, PSA 111.84, QED 0.5
Compound (SMILES): Nc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: BXDQWRAXYQGLGJ-VIZDMAECSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 447.58, ALogP 2.66, HBA 6, HBD 3, PSA 94.72, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: RVCXZLTZJNETRZ-CUFZNKPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 510.66, ALogP 2.48, HBA 7, HBD 2, PSA 102.84, QED 0.64
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1
InChIKey: OSHIEZSXXGNCLT-NMJIFRMXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 using microsomal fraction and NADPH assessed as conversion of cortisone to cortisol by biochemical enzyme assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.59, ALogP 2.18, HBA 6, HBD 3, PSA 111.79, QED 0.61
Compound (SMILES): N#Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1F
InChIKey: SFLLSNRVWLTTMW-JBKFWIKZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.57, ALogP 3.09, HBA 6, HBD 2, PSA 92.49, QED 0.71
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)cc1F
InChIKey: VMFSXMKOTZCREE-WWYOLBMNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.58, ALogP 2.32, HBA 6, HBD 3, PSA 111.79, QED 0.59
Compound (SMILES): N#Cc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)c(Cl)c1
InChIKey: CVJJQLKQRPNWMH-CUFZNKPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.02, ALogP 3.6, HBA 6, HBD 2, PSA 92.49, QED 0.68
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)CC2)c(Cl)c1
InChIKey: PYOBUWFTVPSTEV-LFIIODJYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 510.04, ALogP 2.83, HBA 6, HBD 3, PSA 111.79, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: JSIQXWMFUIOAMA-CYUQAOESSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 471.61, ALogP 3.34, HBA 6, HBD 2, PSA 92.49, QED 0.71
Compound (SMILES): C[C@H]1CN(c2ccc(C#N)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: JSIQXWMFUIOAMA-YUPNHKQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 471.61, ALogP 3.34, HBA 6, HBD 2, PSA 92.49, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)[C@H](C)C2)cc1
InChIKey: QEUUTZRJSPEIHG-ORJPJIMZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 476.62, ALogP 3.47, HBA 6, HBD 2, PSA 77.93, QED 0.69
Compound (SMILES): COc1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)[C@@H](C)C2)cc1
InChIKey: QEUUTZRJSPEIHG-MAEUPYBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 476.62, ALogP 3.47, HBA 6, HBD 2, PSA 77.93, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: AKFNADJKXYYHSU-ORJPJIMZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 524.69, ALogP 2.87, HBA 7, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): C[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: AKFNADJKXYYHSU-MAEUPYBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 524.69, ALogP 2.87, HBA 7, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(C(N)=O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: NPBACIHCJPTJHG-UCZFLWPBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 489.62, ALogP 2.57, HBA 6, HBD 3, PSA 111.79, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(N2CCN(c3cccc(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)n3)[C@H](C)C2)cc1
InChIKey: NFDSSHSMSUYGFI-UPWAMXOQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 503.65, ALogP 2.83, HBA 6, HBD 3, PSA 97.8, QED 0.58
Compound (SMILES): C[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1cccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)n1
InChIKey: MFRDWNHZMWWHID-HXJLLXCMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells using NADPH assessed as conversion of cortisone to cortisol by cell-based assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 504.68, ALogP 3.69, HBA 6, HBD 3, PSA 88.93, QED 0.58
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(OCc3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: LCGNELSSXGIQNV-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519.59, ALogP 5.18, HBA 6, HBD 2, PSA 105.53, QED 0.28
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(/C=C/c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: COQHJBPMCKLGJJ-SAPNQHFASA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 515.61, ALogP 5.78, HBA 5, HBD 2, PSA 96.3, QED 0.22
Compound (SMILES): O=C(O)CCCN1CC(C(=O)O)Oc2c(CCc3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: VPFOHIYIIWYFQD-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.62, ALogP 5.39, HBA 5, HBD 2, PSA 96.3, QED 0.28
Compound (SMILES): O=C(O)CCCN1CC(c2nnn[nH]2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: ODBOCKWNRNDVQH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 556.62, ALogP 4.66, HBA 8, HBD 3, PSA 142.56, QED 0.2
Compound (SMILES): CS(=O)(=O)NC(=O)C1CN(CCCC(=O)O)c2cccc(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)c2O1
InChIKey: XFDWMOIFWMJDPH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 609.7, ALogP 3.85, HBA 8, HBD 3, PSA 151.34, QED 0.23
Compound (SMILES): O=C(O)CCCN1CC(C(=O)NS(=O)(=O)c2ccccc2)Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: LONMDBXVFTVIML-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 671.77, ALogP 5.28, HBA 8, HBD 3, PSA 151.34, QED 0.14
Compound (SMILES): O=C(O)CCCN1CCOc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21
InChIKey: ARUCJFURQFDXML-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.58, ALogP 5.4, HBA 5, HBD 2, PSA 88.1, QED 0.33
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCCCCCO)ccc3OCC)nc12
InChIKey: NWAWSQQMTQQBGL-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A1 (unknown origin) using fluorescently labeled cAMP substrate by fluorescence polarization assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 491.61, ALogP 2.51, HBA 8, HBD 3, PSA 139.2, QED 0.31
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: WVYGCYJTGGCNTL-QWJUGSESSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 708.64, ALogP 6.34, HBA 8, HBD 1, PSA 126.69, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: RYQDANONZXIWFO-QWJUGSESSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 698.09, ALogP 7.09, HBA 6, HBD 1, PSA 83.55, QED 0.16
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: XZEBFHCFALOIHZ-ZNBSHBAVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 743.08, ALogP 7, HBA 8, HBD 1, PSA 126.69, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: GJNNQNGEIJNCML-ZNBSHBAVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 753.63, ALogP 6.25, HBA 10, HBD 1, PSA 169.83, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIKey: MBJDUEXPIYPSAL-FQDLFVGUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 598.77, ALogP 5.98, HBA 6, HBD 1, PSA 83.55, QED 0.2
Compound (SMILES): Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nnn[nH]4)n3)c2c1
InChIKey: GUZDKGKFDUYPQP-SBBZOCNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.43, ALogP 3.2, HBA 7, HBD 3, PSA 120.95, QED 0.46
Compound (SMILES): O=P(O)(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UXVRWSBRRRIFQG-SBBZOCNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.37, ALogP 3.44, HBA 5, HBD 4, PSA 124.02, QED 0.46
Compound (SMILES): O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: YQXSREGMIKNZEU-TZQPCPOVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 463.43, ALogP 4.08, HBA 5, HBD 4, PSA 124.02, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: DMGXNXJIKAWOHP-JJIXEQETSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.45, ALogP 2.66, HBA 8, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1
InChIKey: DFYXXJJSVFEUQI-DJZCKWSOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: ACXVCLUGFVYVMQ-DFYNNNJYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 476.51, ALogP 2.73, HBA 7, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)on1
InChIKey: JYDWJFDOWRSYSW-DJZCKWSOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): O=c1nc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]o1
InChIKey: YQHXFSMWBWXLGR-SBBZOCNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.43, ALogP 3.36, HBA 7, HBD 3, PSA 125.38, QED 0.45
Compound (SMILES): NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: BZIKSZZVJAQWMC-SBBZOCNPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 434.47, ALogP 2.56, HBA 6, HBD 3, PSA 126.65, QED 0.58
Compound (SMILES): OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: VAPOMSIOLKMAIW-DBPFDUESSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.44, ALogP 2.87, HBA 6, HBD 4, PSA 106.95, QED 0.51
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]n1
InChIKey: NHGXNIGDTNEHGJ-DJZCKWSOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.45, ALogP 4.11, HBA 6, HBD 4, PSA 115.4, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: FQAOJJZIGINGIO-VOGSPBGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.44, ALogP 3.26, HBA 5, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): CC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UVHNIMCYDWMRAE-LOTSEXGMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.45, ALogP 3.9, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Cc1noc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)n1
InChIKey: IYFIEJRWVMLGOG-DFYNNNJYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): Cc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: WIMOLDAKNKMBFB-DFYNNNJYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): CS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: PMGPBZHUTBKGCZ-VOGSPBGVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 433.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.63, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: QINCGEHGODCBKZ-CPIVAVRXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2370.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN1CC=CC1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: FEZFGMCUZVOLAU-DZIDTWKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2306.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN1CC=CCC1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: WFJKFXKVDBBRRM-SDODRVGOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2320.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: YSUBHVWOMXDGQI-CPIVAVRXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2370.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN1CC=CC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: DXKPZNAIXHJDMS-DZIDTWKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2306.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN1CC=CCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: PEBZIKCSRGTWSC-SDODRVGOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA using (4S)-4,5-dihydro-2-(6-hydroxybenzothiazolyl)-4-thiazolecarboxylic acid substrate incubated for 60 mins by luciferin detection based chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2320.74