lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccncc32)c2ccc(Cl)cc2)cc1
InChIKey: DWBXKUWLRDJMQF-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 513.96, ALogP 2.8, HBA 7, HBD 2, PSA 130.06, QED 0.45
Compound (SMILES): CN(C)CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: LWNJDAOBKCPZOY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 556.04, ALogP 2.95, HBA 7, HBD 2, PSA 120.41, QED 0.37
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccs1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: QCIUZJCYSFMRCR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 474.95, ALogP 3.07, HBA 6, HBD 2, PSA 107.94, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: AULHQTICNXXEBN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.51, ALogP 2.53, HBA 6, HBD 2, PSA 131.73, QED 0.53
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)S(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: JXIGIYONGSQKLR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 498.56, ALogP 3.82, HBA 5, HBD 2, PSA 107.94, QED 0.39
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C1\C(=O)Nc2ccccc21
InChIKey: WWKDOYKVFAPFBA-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 468.92, ALogP 3.01, HBA 5, HBD 2, PSA 107.94, QED 0.54
Compound (SMILES): COCCOCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: SYQHKFJZYINWHL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.05, ALogP 3.05, HBA 8, HBD 2, PSA 135.63, QED 0.23
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: LEIJPHABCJFILJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 527, ALogP 3.8, HBA 6, HBD 2, PSA 117.17, QED 0.41
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: SRGYYVFVMRNETP-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 541.03, ALogP 4.19, HBA 6, HBD 2, PSA 117.17, QED 0.3
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BLNZMQLSYBZPRO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 543, ALogP 3.03, HBA 7, HBD 2, PSA 126.4, QED 0.3
Compound (SMILES): CCCc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: BCDJDRUARAADBL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 511, ALogP 3.96, HBA 5, HBD 2, PSA 107.94, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)N/N=C2/C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: IJNSLJVDMQFOPU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 525.03, ALogP 4.31, HBA 5, HBD 2, PSA 107.94, QED 0.47
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1
InChIKey: ICWWEAORXDWNNY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 539.06, ALogP 4.7, HBA 5, HBD 2, PSA 107.94, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(C)cc2)cc1
InChIKey: ZRXFNSDCBBRXNT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.53, ALogP 2.67, HBA 6, HBD 2, PSA 117.17, QED 0.51
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(C)cc2)cc1
InChIKey: WELZXYRRUGRPLI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [125I]OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 506.58, ALogP 3.45, HBA 6, HBD 2, PSA 117.17, QED 0.43
Compound (SMILES): C#CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: RRFLDGUEDAERPR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT expressed in HEK293 cells
Measurement: Ki = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 241.33, ALogP 2.67, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1cc(N2C[C@@H](C)NC[C@@H]2C)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: IYVHFHFBTVDGKU-SJORKVTESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO cell by WC assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 488.51, ALogP 4.65, HBA 6, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): CC1(C)C=C(C(F)(F)F)c2cc(Cl)c(OCCCOc3ccc(CC(C)(C)C(=O)O)cc3)cc2O1
InChIKey: WLJCQVWVVZSGTI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.95, ALogP 6.96, HBA 4, HBD 1, PSA 64.99, QED 0.37
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)CCc1ccccc1
InChIKey: ZGLFHZRPCUXQIP-PMACEKPBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 375.51, ALogP 3.79, HBA 3, HBD 2, PSA 77.84, QED 0.51
Compound (SMILES): [N-]=[N+]=NC[C@H]1S[C@@H](n2cnc3c(Nc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DXCMQCMXFAFGJV-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 510.32, ALogP 2.82, HBA 9, HBD 3, PSA 144.85, QED 0.21
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2)C1
InChIKey: RPACETIDTVHRKQ-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 437.58, ALogP 3.23, HBA 5, HBD 0, PSA 45.25, QED 0.59
Compound (SMILES): CN(C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2)C1
InChIKey: UBNXBSGSHZWMSW-XMMPIXPASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 421.59, ALogP 3.99, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): CC1CCN(C(=O)c2ccc(-c3ccc(OCCCN4CC[C@@H](N(C)C)C4)cc3)cc2)CC1
InChIKey: BIXINFLBBLIPDC-AREMUKBSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human recombinant H3 receptor
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 449.64, ALogP 4.63, HBA 4, HBD 0, PSA 36.02, QED 0.55
Compound (SMILES): O=C(CCc1ccccc1)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: ZSLYFJXAVHQPNI-UKOKCHKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.6, ALogP 3.49, HBA 5, HBD 3, PSA 121.02, QED 0.34
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: OHQNGRUNZKQPFI-QJHJCNPRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 448.53, ALogP 1.29, HBA 6, HBD 3, PSA 138.09, QED 0.52
Compound (SMILES): Cc1nc2cc(N3C[C@@]4(CN5CCC4CC5)OC3=O)ccc2s1
InChIKey: KWLUVIHGUFALJG-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 329.43, ALogP 3.03, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2occc2c1
InChIKey: TYXXCFWYWQLXHB-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.34, ALogP 2.85, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2ccoc2c1
InChIKey: KEKXYUQHGRWAJR-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.34, ALogP 2.85, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2c(c1)CCO2
InChIKey: KUIRWLGQLSJBBC-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 300.36, ALogP 2.04, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2c(c1)OCC2
InChIKey: DALYGLORISGCQQ-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 300.36, ALogP 2.04, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2sccc2c1
InChIKey: LBFUJDBHOHXJQO-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 314.41, ALogP 3.32, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): Cc1cc2cc(N3C[C@@]4(CN5CCC4CC5)OC3=O)ccc2o1
InChIKey: QPNHEOWYAJUVQH-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCc1c(C)oc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QTSSEISSMCLDCC-HXUWFJFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 340.42, ALogP 3.72, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): Cc1oc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc2c1Br
InChIKey: RIUTXOMDWIYWLZ-GOSISDBHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.26, ALogP 3.92, HBA 4, HBD 0, PSA 45.92, QED 0.74
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2c(c1)OCO2
InChIKey: VYQNRDNWSFGCNC-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.33, ALogP 1.84, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2c(c1)OCCO2
InChIKey: DUCALROLAXWVPR-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-BTX from alpha-7 nAChR in rat hippocampus membrane
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 316.36, ALogP 1.88, HBA 5, HBD 0, PSA 51.24, QED 0.79
Compound (SMILES): Cc1cc2cc(N3C[C@@]4(CN5CCC4CC5)OC3=O)ccc2s1
InChIKey: NUEUHJHIZWQZDV-GOSISDBHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.44, ALogP 3.63, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CCc1cc2cc(N3C[C@@]4(CN5CCC4CC5)OC3=O)ccc2s1
InChIKey: WZLZHMHKCMOOCI-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.46, ALogP 3.88, HBA 4, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2sc(Cl)cc2c1
InChIKey: GVMJSHOZXXHVNB-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.86, ALogP 3.98, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): Cc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QENBLMVKRYFDIR-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.16, HBA 4, HBD 0, PSA 45.92, QED 0.81
Compound (SMILES): CCc1coc2ccc(N3C[C@@]4(CN5CCC4CC5)OC3=O)cc12
InChIKey: QHOMFIOLRGWZDC-LJQANCHMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 326.4, ALogP 3.42, HBA 4, HBD 0, PSA 45.92, QED 0.85
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1
InChIKey: WVVWYADPMHXTDM-NJNXFGOHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 4.18, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1
InChIKey: WVVWYADPMHXTDM-DAFNUICNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 4.18, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2c(Cl)c(Cl)ccc2o1
InChIKey: AGBFMFGHXLRHBP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.33, ALogP 4.22, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): CCCN1C(=O)N2C[C@H](C(C)CC)N=C2c2[nH]c(C34CCC(O)(CC3)CC4)nc21
InChIKey: FSKPIJZBGOJNEI-USCWEWIQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat cerebral cortex
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.54, ALogP 3.57, HBA 4, HBD 2, PSA 84.82, QED 0.79
Compound (SMILES): C[C@@H]1CNc2cc3nc(O)cc(C(F)(F)F)c3cc2[C@@H]1CCC(F)(F)F
InChIKey: MXPHFJGIBXHDIU-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 378.32, ALogP 5.45, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC(C)C[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@@H]1C
InChIKey: MZKUBDLTVNYFCX-WDEREUQCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 338.37, ALogP 5.15, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: QGNXBJNFYAPCJQ-BXKMTCNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.4, ALogP 6.82, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(F)c1
InChIKey: FGJHUABKMGQONH-BXKMTCNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 474.4, ALogP 6.82, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1F
InChIKey: UAQZEOXBFRPEBY-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.4, ALogP 6.82, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccccc1Cl)c1ccccc1
InChIKey: FFALVHGQANUEKB-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.41, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: ZLRSQTMAGSCJBZ-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 489.97, ALogP 7.05, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccc(F)cc1)c1ccccc1
InChIKey: YDCTWGDCYUTKLP-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.96, ALogP 6.17, HBA 2, HBD 1, PSA 38.33, QED 0.46
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)c1ccccc1
InChIKey: UNIXCKUMWRLUBV-YADARESESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.97, ALogP 6.03, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: QXLRCSNJDDZHMP-PGRDOPGGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.41, ALogP 6.68, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1cccnc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: ABWAPQAPTFRUHD-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.96, ALogP 5.42, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccncc1)[C@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIKey: IFMIHWYHYXZLKK-MBSDFSHPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]CP-55940 binding to human recombinant CB1 receptor in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 422.96, ALogP 5.42, HBA 3, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: KRJYJDKZZLZNDM-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human cloned glucagon receptor expressed in BHK cells
Measurement: IC50 = 1984 nM (pChEMBL 5.699999809265137)
Descriptors: MW 576.57, ALogP 4.22, HBA 5, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)O)cc(C(=O)O)c2)N2CCCCC2)cc1OC
InChIKey: XTQZNJYCPDZDNA-DIGXQUICSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Antagonist activity against human S1P1 receptor assessed as inhibition of S1P-induced intracellular calcium mobilization in CHO-K1 cells
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 701.93, ALogP 8.08, HBA 7, HBD 3, PSA 154.83, QED 0.05
Compound (SMILES): CC[C@H]1c2cc3c(C(F)(F)F)cc(O)nc3cc2NC[C@H]1C
InChIKey: IAOXLWDRNCVJBE-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity to the human androgen receptor (hAR) in CV-1 cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.32, ALogP 4.51, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): O=C1N[C@@H]2CCCC[C@H]2N1C1CCN(C2CCC3CCCCC3C2)CC1
InChIKey: RVFJUGFEQYVYCP-ZVMPEUKOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 359.56, ALogP 4.15, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCCc1cc(-c2nc3c(s2)CCCC3)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: IAFVOFFJCUHEHP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha by FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 505.68, ALogP 6.99, HBA 5, HBD 1, PSA 68.65, QED 0.28
Compound (SMILES): CC(C)[C@H]1CNC[C@H]2c3cccc(C(F)(F)F)c3C(=O)N12
InChIKey: KXGOSZXOKPHJFK-NEPJUHHUSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B expressed in HEK293E cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 298.31, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: UTNKRZDTQCZJAV-UIMJFUIOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 872.81, ALogP -0.95, HBA 23, HBD 1, PSA 311.89, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CO[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: VRXJCJYEASMQQU-ZESVGKPKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant isozyme CA1 by CO2 hydration method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 578.55, ALogP -4.94, HBA 16, HBD 8, PSA 269.4, QED 0.14
Compound (SMILES): C[C@@H]1C(=O)O[C@@H]2[C@H]1[C@@]13OC4OC(=O)[C@H](O)C45[C@H](C(C)(C)C)[C@@H](O)C(OC1=O)[C@]53[C@H]2O
InChIKey: KDKROYXEHCYLJQ-DDQXZYLESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Activity at human alpha-1GlyR expressed in HEK293 cells by FMP assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 424.4, ALogP -1.51, HBA 10, HBD 3, PSA 148.82, QED 0.31
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@@H]3CO3)[C@@H]1CCC2=O
InChIKey: UJIMEQLZIHUANY-MIBLLKTRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental Cytochrome P450 19A1
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 328.45, ALogP 3.86, HBA 3, HBD 0, PSA 46.67, QED 0.72
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@H]3CO3)[C@@H]1CCC2=O
InChIKey: UJIMEQLZIHUANY-JPRZGNOKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental Cytochrome P450 19A1
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 328.45, ALogP 3.86, HBA 3, HBD 0, PSA 46.67, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(CCOc3nc(NC(=N)N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c3ccccc32)cc1
InChIKey: NUDAONZFDSLTMY-HUBRGWSESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 622.66, ALogP 0.86, HBA 13, HBD 6, PSA 223.72, QED 0.1
Compound (SMILES): N=C(N)Nc1nc(OCCc2c[nH]c3ccccc23)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RDUQRAUYJHCRJD-NVQRDWNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 468.47, ALogP -0.15, HBA 10, HBD 7, PSA 200.44, QED 0.14
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@H]3CS3)[C@@H]1CCC2=O
InChIKey: GUKQEUWOWNEIPA-JPRZGNOKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental Cytochrome P450 19A1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.52, ALogP 4.57, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCN1C(=O)N(C2CCN(C3CCC4CCCCC4C3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: AEGKEQPSPQTHKK-HSJBNPAXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 387.61, ALogP 4.88, HBA 2, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(Cl)c1)c1ccccc1
InChIKey: YMVVHHYEHBPGNW-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 556.13, ALogP 5.28, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCCC6[C@@H](C7)N(CC6CCC6)CC8)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: HJZFHFVNSCRUMR-UITDNDJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human opioid gamma receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 805.07, ALogP 8.09, HBA 9, HBD 1, PSA 105.61, QED 0.08
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C[C@@H]3CS3)[C@@H]1CCC2=O
InChIKey: GUKQEUWOWNEIPA-MIBLLKTRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental Cytochrome P450 19A1
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 344.52, ALogP 4.57, HBA 3, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCCCCc1cc2c(s1)CC(CCN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: APHGRTIYTKRARV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at rat 5HT2A receptor
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 468.64, ALogP 6.78, HBA 5, HBD 0, PSA 46.34, QED 0.34
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3CC(OC)OC3OC)C[C@]21C
InChIKey: QNTIXTKRQLQUOI-CLADQVCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 496.55, ALogP 2.02, HBA 10, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: AUJWWBGAFLMMKB-SMTRIPRVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat brain
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 434.61, ALogP 5.87, HBA 5, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(Cc1cccc2ccccc12)Cc1c[nH]c2ccccc12
InChIKey: BJCYJTZOIYTVTC-QHCPKHFHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.57, ALogP 3.23, HBA 3, HBD 4, PSA 126.52, QED 0.18
Compound (SMILES): O=Cc1cc2ccc(C(=O)Nc3cccc4c5c([nH]c34)[C@@H]3Oc4c(O)ccc6c4[C@@]34CCN(CC3CC3)[C@H](C6)[C@]4(O)C5)cc2cc1C=O
InChIKey: FAAITYPIDMPBCP-GSMBKCQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from mu opioid receptor expressed in human HEK293 cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 639.71, ALogP 5.6, HBA 7, HBD 4, PSA 131.96, QED 0.18
Compound (SMILES): O=C1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZLDCLRRKTDHPKZ-UNMCSNQZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.45, ALogP 3.7, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CN(CC#Cc2ccc(C#CCN(CC(=O)NCC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
InChIKey: SGUBTKULOQYERO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1148.2
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCN(CC#Cc2cccc(C#CCN(CCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)c2)C(=O)OC(C)(C)C)CC1
InChIKey: WHJGUHYWTPNQOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1176.25
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCN(CC#Cc2ccc(C#CCN(CCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
InChIKey: HNLADUZJMQILRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1176.25
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCN(CC#Cc2cccc(C#CCN(CCCC(=O)NCC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)c2)C(=O)OC(C)(C)C)CC1
InChIKey: KGGFTXYEERXSSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1204.3
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCN(CC#Cc2ccc(C#CCN(CCCC(=O)NCC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
InChIKey: ODZDDUYKYLEJGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1204.3
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CN(CCCc2ccc(CCCN(CC(=O)NCC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
InChIKey: NTLDQOZNAXKKER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1156.26
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCN(CCCc2ccc(CCCN(CCCC(=O)NC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
InChIKey: STILCXPFLFVFPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1184.31
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CCCN(CCCc2cccc(CCCN(CCCC(=O)NCC3CCN(CCOC(=O)c4cc(Cl)c(N)cc4OC)CC3)C(=O)OC(C)(C)C)c2)C(=O)OC(C)(C)C)CC1
InChIKey: QKEYBWNMFDRKSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1212.37
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCN(CCCc2ccc(CCCN(CCCC(=O)NC3CCCCC3)C(=O)OC(C)(C)C)cc2)C(=O)OC(C)(C)C)CC1
InChIKey: BSRMAEQAJPCJKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human 5HT4e receptor expressed in C6 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 955.68, ALogP 8.72, HBA 11, HBD 3, PSA 182.07, QED 0.06
Compound (SMILES): C[C@@H]1CN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)C[C@H](C)N1
InChIKey: RDVNPVSXZAOSBC-ONBPZOJHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 589.81, ALogP 3.86, HBA 6, HBD 4, PSA 102.57, QED 0.25
Compound (SMILES): C[C@@H]1CC[C@H]([C@H](O)C(F)(F)F)N1c1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1
InChIKey: HWLLYFXDDGGHOE-YVILZHTOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor by luciferase reporter gene assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 394.32, ALogP 3.83, HBA 3, HBD 2, PSA 56.33, QED 0.76
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: ZHTZIUSLOIZPHL-KNTDEHBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4C)[C@@H](C2)N(C)CC[C@]315
InChIKey: RIURPOJYJOVIKD-FGNNMPKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 514.67, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4Cl)[C@@H](C2)N(C)CC[C@]315
InChIKey: MZOINCAZOJZJFT-QVUVTZRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 535.08, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(C)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: FLLNTYIXKCHHQH-TXFKFGOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 514.67, ALogP 4.28, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: KODQXFPDEKACDT-WJCIMCJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 535.08, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: PJWLZVHHANRDDX-WJCIMCJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC(=O)/C=C/c4ccccc4[N+](=O)[O-])[C@@H](C2)N(C)CC[C@]315
InChIKey: FMABZRUGTFUOAV-QVUVTZRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 545.64, ALogP 3.88, HBA 7, HBD 1, PSA 103.17, QED 0.32
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIKey: DJZCBLWYODYYBU-NXBHRNTPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@H]2C[C@@]34CC[C@@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(C)[C@@H]4C6)cc1
InChIKey: ULMSSZRDKGYCJJ-DYYWPUJDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.67, ALogP 3.98, HBA 6, HBD 1, PSA 69.26, QED 0.55
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: PRPILDKNAGXNHG-KDNTWPCXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 486.61, ALogP 3.67, HBA 5, HBD 2, PSA 71.03, QED 0.63
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: UTZGXQJYZFJMQA-XLFZSTNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccccc1Cl)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JBOQQMROLOTLHB-QXBRHUNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: HVJSRTWEAYGCPN-QTXVBCKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 500.64, ALogP 3.97, HBA 5, HBD 2, PSA 71.03, QED 0.61
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: ATSAUJUUMADFLJ-ODGCDXHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 521.06, ALogP 4.32, HBA 5, HBD 2, PSA 71.03, QED 0.57
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: JNSXETCCDYBEEE-ODGCDXHBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 531.61, ALogP 3.57, HBA 7, HBD 2, PSA 114.17, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: JLGLWPIHBBGNAU-WOYXWXRWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 486.66, ALogP 4.44, HBA 5, HBD 1, PSA 42.96, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)CC[C@@]5(C[C@@H]4CNC/C=C/c4ccc(Cl)cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: LODHFYXTHWDEIJ-QFYDYFOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 521.1, ALogP 5.1, HBA 5, HBD 1, PSA 42.96, QED 0.51
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: XYKPUZDBFYADTM-BNSXOKBISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 472.63, ALogP 4.14, HBA 5, HBD 2, PSA 53.96, QED 0.62
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1CNC/C=C/c1ccc(Cl)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IPCUROXJWYEEMT-HZLTZPQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 507.07, ALogP 4.79, HBA 5, HBD 2, PSA 53.96, QED 0.55
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccccc5C)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: KMRLAXVKJZMFFJ-LABJTRQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): CO[C@@]12C=C[C@@]3([C@@H]4CN(C(=O)/C=C/c5ccc(C)cc5)C[C@@H]41)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: IQUJPSZZBAYWMS-JBSWOLFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu opioid receptor
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 510.63, ALogP 3.7, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): NC(N)=NCCC[C@H](N)C(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc2ccccc2c1
InChIKey: YMTNCGNKMLTCMT-DEOSSOPVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.59, ALogP 3.27, HBA 3, HBD 4, PSA 126.52, QED 0.17
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCC(C)(C)C2=O)c1C
InChIKey: JNAFKCJWVUJAQU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against human endothelin A receptor expressed in CHO cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 520.61, ALogP 5.17, HBA 7, HBD 1, PSA 118.54, QED 0.36
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NCCN)c(OC)c1
InChIKey: RWMLTVKEJBMKMC-MUUNZHRXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 524.67, ALogP 4.44, HBA 7, HBD 3, PSA 103.01, QED 0.21
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)cc1
InChIKey: DSKXYHYADVMGDR-AJQTZOPKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 587.73, ALogP 5.23, HBA 6, HBD 4, PSA 112.65, QED 0.17
Compound (SMILES): COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2)cc1
InChIKey: DSKXYHYADVMGDR-ROJLCIKYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]His9-ghrelin from human cloned GHS1a receptor expressed in LLC PK1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 587.73, ALogP 5.23, HBA 6, HBD 4, PSA 112.65, QED 0.17