lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4-c4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XZBLPOKMIVGXML-SSHYCOHZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 490.6, ALogP 5.04, HBA 5, HBD 2, PSA 57.86, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@H]3[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: VECXQDCLXMGFFX-NWLHHKGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity using [3H]diprenorphine as the radioligand against wild-type Opioid receptor mu 1 in COS-7 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 605.74, ALogP 3.93, HBA 7, HBD 4, PSA 101.42, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(Br)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KXQMACNKPIFADJ-UAZYKBCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 493.4, ALogP 4.34, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5c(F)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GKAYFPSXBGBKFN-UAZYKBCHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 432.5, ALogP 3.71, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HTYCDZLDBAZXNO-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.78 nM (pChEMBL 8.010000228881836)
Descriptors: MW 426.52, ALogP 3.64, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@H](C5)[C@]4(O)C3)CCCC2
InChIKey: FFTBXBGJNXJGQT-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 5.76 nM (pChEMBL 8.239999771118164)
Descriptors: MW 432.56, ALogP 3.31, HBA 5, HBD 2, PSA 57.86, QED 0.76
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WGXUQUPBNGMMPM-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 432.5, ALogP 3.71, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): N=C(N)Nc1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: XDKOGAAFSBGLBO-GYHUNEDQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 ~ 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): N=C(N)Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: UYFZXRFRBFUSKY-NVHRKQFISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Effect on binding to wild-type opioid receptor kappa 1 using [3H]diprenorphine in transiently expressed rat HEK293 cells
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](I)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XEXVJJBUTPOPFH-GNUVVZJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vito concentration required to displace [3H]DADLE (Kd = 1.6 nM and concentration is 1.9 nM) from high affinity delta-site in rat brain membranes.
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 453.32, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](I)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XEXVJJBUTPOPFH-LRLHPVAZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vito concentration required to displace [3H]DADLE (Kd = 1.6 nM and concentration is 1.9 nM) from high affinity delta-site in rat brain membranes.
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.32, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](F)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PFHGRTXJSIKXPW-GNUVVZJLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vito concentration required to displace [3H]DADLE (Kd = 1.6 nM and concentration is 1.9 nM) from high affinity delta-site in rat brain membranes.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 345.41, ALogP 2.29, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](Br)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FKIMQZYKFBLWAV-LRLHPVAZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vito concentration required to displace [3H]DADLE (Kd = 1.6 nM and concentration is 1.9 nM) from high affinity delta-site in rat brain membranes.
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 406.32, ALogP 2.72, HBA 4, HBD 2, PSA 52.93, QED 0.74
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4C31CCN(CC1CC1)[C@@H]2C5
InChIKey: OMUSJJBIQWMCAN-DYOOUZMRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The ability of compound to inhibit [35S]GTP-delta-S binding in guinea pig caudate stimulated by SNC80 (Opioid receptor delta 1) antagonist
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 456.59, ALogP 4.79, HBA 4, HBD 2, PSA 57.72, QED 0.59
Compound (SMILES): O=C1[C@@H](Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZLMLSUIQTYFLKF-XKVUGNILSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.53, ALogP 2.99, HBA 5, HBD 2, PSA 70, QED 0.78
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)Oc1ccccc1O4
InChIKey: HJKPRFHQSGEUNO-ZBCONREDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 433.5, ALogP 3.12, HBA 6, HBD 2, PSA 71.39, QED 0.76
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](Nc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SFLCXMVISVDENK-PUKUCHAGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 418.54, ALogP 3.44, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1ccccc1C2
InChIKey: WLGQGKOZUDOESI-NZHOUOPXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound tested for agonistic activity against Opioid receptor delta 1 using [3H]- NT1 as the radioligand.
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 70, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](Nc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SFLCXMVISVDENK-GDHDYFBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding activity against kappa opioid receptor using [3H]U-69593 ligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 418.54, ALogP 3.44, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HKFWFMQRXDJWRR-APKKWQIUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to KOR in guinea pig brain membrane
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 498.62, ALogP 3.97, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DAGJGFYYIBDDIY-JSZJOHKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to KOR in guinea pig brain membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 519.04, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23CC(=O)CC[C@@]2(OC)[C@H]1Cc1cccc(OC)c13
InChIKey: PCHFIFRJLZPVPT-HMXCVIKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 81900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 341.45, ALogP 2.89, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-LMRVLLHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine binding to rat striatal synaptosome dopamine transporter
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@@H](CS)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: XYVFGQVIZOKXTN-KWQFWETISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 265.33, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-VHSZZVNMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioid receptor delta 1
Measurement: IC50 = 30.89 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-TVZXLZGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioid receptor delta 1
Measurement: IC50 = 126.2 nM (pChEMBL 6.900000095367432)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@H]3[C@H]1C5
InChIKey: QLUHBBPMGPGYMW-RXJAJXMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration required for 50% inhibition of antagonism towards opioid receptor delta 1 in [35S]GTP-gamma-S, binding assay in guinea pig caudate
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 475.39, ALogP 5.02, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@H]3[C@H]1C5
InChIKey: GRNLHIJZMLLROK-RXJAJXMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Apparent antagonist activity determined by measuring the ability to inhibit stimulation of [35S]GTP-gamma-S, binding to opioid receptor delta 1 in guinea pig caudate membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 396.49, ALogP 4.26, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: MVNIBXTXVYCLEI-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration required for 50% inhibition of antagonism towards opioid receptor delta 1 in [35S]GTP-gamma-S, binding assay in guinea pig caudate
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.49, ALogP 3.37, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@@]3(O)[C@H]1C5
InChIKey: BMECSLWZPCVUJH-QRKUABHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Apparent antagonist activity determined by measuring the ability to inhibit stimulation of [35S]GTP-gamma-S, binding to opioid receptor delta 1 in guinea pig caudate membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 1.71, HBA 5, HBD 2, PSA 65.82, QED 0.77
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)cc2C[C@H]3[C@H]1C5
InChIKey: UYVJZQXUZSFCBU-OVNNNXKZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory concentration required for 50% inhibition of antagonism towards opioid receptor delta 1 in [35S]GTP-gamma-S, binding assay in guinea pig caudate
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: YMQBQNZSHDBDTL-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity at opioid receptor delta 1 by displacement of [3H]DADLE in rat brain membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 446.93, ALogP 4.03, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4Cl)cc2C[C@H]3[C@H]1C5
InChIKey: YVSJJZSJQLXGBW-YCULYRLHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Apparent antagonist activity determined by measuring the ability to inhibit stimulation of [35S]GTP-gamma-S, binding to opioid receptor delta 1 in guinea pig caudate membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@H]3[C@H]1C5
InChIKey: AYGOLJCOJMGZAR-ILWKUFEGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Apparent antagonist activity determined by measuring the ability to inhibit stimulation of [35S]GTP-gamma-S, binding to opioid receptor delta 1 in guinea pig caudate membranes
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 320.39, ALogP 2.59, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3[C@H]1C5
InChIKey: PFCJBVJVJPUGBT-RXJAJXMTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Apparent antagonist activity determined by measuring the ability to inhibit stimulation of [35S]GTP-gamma-S, binding to opioid receptor delta 1 in guinea pig caudate membranes
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.94, ALogP 4.91, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): C=C(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: AQESDYHCPQZRRJ-LJYZBVLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Antagonist activity of compound on agonist stimulated [35S]GTP-gamma-S binding on mu-opioid receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 400.48, ALogP 3.7, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PUQMBDFIIVFHRS-RNKIXQAJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Antagonist activity of compound on agonist stimulated [35S]GTP-gamma-S binding on mu-opioid receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YYMLAPSSCTYSTC-IBURTVSXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Antagonist activity of compound on DAMGO stimulated [35S]GTP-gamma-S binding to mu-opioid receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.47, ALogP 3.18, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5
InChIKey: DGQGMYGYVZPSDF-CSZVXOJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for the binding affinity towards Opioid receptor kappa 1 in rat brain homogenates using [3H]U-69593 as radioligand
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.56, ALogP 4.57, HBA 4, HBD 2, PSA 57.72, QED 0.58
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SHXTYPBRXDOEOV-IFKAHUTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity at kappa opioid receptor 1 in guinea pig brain by [3H]U-69593 displacement.
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.52, ALogP 4.01, HBA 4, HBD 2, PSA 57.72, QED 0.66
Compound (SMILES): COc1cccc2c1[C@]13CCN(C)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: FXPIRWWMNVRGSD-BHIYHBOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 315.41, ALogP 2.33, HBA 4, HBD 0, PSA 38.77, QED 0.84
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: VHOJNKFFCXAXME-LJYZBVLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 400.48, ALogP 3.35, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: YCVWSXMAEATMKR-HBMTYJCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 445.56, ALogP 3.96, HBA 5, HBD 1, PSA 59, QED 0.52
Compound (SMILES): COC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(N)cc1)N2C
InChIKey: NFYQZRCMOMKICY-VOFREWHGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration required to inhibit 50% of radioligand binding ([3H]WIN-35428) to the dopamine (DA) transporter in rat
Measurement: IC50 = 9.84 nM (pChEMBL 8.010000228881836)
Descriptors: MW 274.36, ALogP 2.01, HBA 4, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: WZKKHNQPRSDJFT-YIBUMMLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity of Opioid receptor mu 1 by the displacement of mu-selective [3H]DAGO from brain membrane preparations.
Measurement: Ki = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 344.41, ALogP 0.68, HBA 5, HBD 3, PSA 82.03, QED 0.7
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-NFYVFUGESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity of [3H]citalopram for serotonin transporter in monkey
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2C
InChIKey: XSYGBVSQKPLETJ-OSIBBQKWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity of [3H]citalopram for serotonin transporter in monkey
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 401.45, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2CCCN2C(=O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RSZGGZUMSYSTES-HJCKZFGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of binding to human Melanocortin-4 receptor (hMC4R)
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 813.96, ALogP -0.29, HBA 8, HBD 10, PSA 286.59, QED 0.08
Compound (SMILES): Cc1noc(C2C3CC[C@H](C[C@@H]2c2ccccc2)N3C)n1
InChIKey: QSHBOMWRGOGQOF-WXLSXGNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 radioligand from rat brain
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 283.37, ALogP 3.11, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DOONUQVQAZPUIE-GCXHJFECSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 697.8, ALogP -0.36, HBA 7, HBD 8, PSA 259.57, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DOONUQVQAZPUIE-KRCBVYEFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 697.8, ALogP -0.36, HBA 7, HBD 8, PSA 259.57, QED 0.05
Compound (SMILES): CN(C(=O)Cc1ccc2ccccc2c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: KILKAFDVKRZHIX-YADHBBJMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]U-69593 radioligand
Measurement: Ki = 2213 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.51, ALogP 4.25, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CN(C(=O)Cc1cc(Cl)c(Cl)cc1N)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: WRHAGKLNUCUJGJ-MSOLQXFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Affinity of compound towards Opioid receptor kappa 1 was determined in presence of [3H]bremazocine radioligand
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 384.35, ALogP 3.98, HBA 3, HBD 1, PSA 49.57, QED 0.8
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2C[C@@H](N3CC(=O)N4CCC[C@H]4C3=O)C(=O)N12
InChIKey: CKWXMNDKAZLYMW-YSSBGUOXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory constant of compound in presence of Gpp(NH)p calculated for the low affinity components of the [3H]spiroperidol binding to Dopamine receptor D2
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 338.39, ALogP -1.65, HBA 5, HBD 1, PSA 104.02, QED 0.65
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@H]3[C@H]1C5
InChIKey: LGKQZPYRRAWJJB-JOXUJNMQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for mu opioid receptor by displacing DAMGO was determined in [35S]GTP gamma-S binding assay
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.44, ALogP 3.68, HBA 3, HBD 2, PSA 48.49, QED 0.64
Compound (SMILES): CCC[C@H]1C(c2ccc(C)cc2)C[C@H]2CCC1N2C
InChIKey: QCRUGFCHRLZVTK-VEZWFGLTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN1C2CC[C@@H]1CC(c1ccccc1)[C@@H]2c1ccccc1
InChIKey: URXGPOFPBIBVGT-OAHAVBBTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity of compound on dopamine transporters of rat striated membranes using [3H]- mazindol.
Measurement: Ki = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCC[C@H]1C(c2ccc(C)cc2)C[C@H]2CCC1N2C
InChIKey: BGNPBRDPWFXAKX-SMVLHYPJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 271.45, ALogP 4.75, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COC(=O)[C@H]1C(c2ccccc2)C[C@H]2CCC1N2C
InChIKey: OMBOXYLBBHNWHL-URGYJCLVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CCC[C@H]1C(c2ccc(F)cc2)C[C@H]2CCC1N2C
InChIKey: RRYKNJJWPDGZLY-XNIRIUNOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 261.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCC[C@H]1C(c2ccccc2)C[C@H]2CCC1N2C
InChIKey: ZWPCJQABQGIZIQ-XNIRIUNOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC([C@H]2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-UEKLYDJUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 2.87 nM (pChEMBL 8.539999961853027)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O
InChIKey: JXFPKICARFQMQZ-YGPDHOBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 = 1558 nM (pChEMBL 5.809999942779541)
Descriptors: MW 555.64, ALogP 2.52, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: XLVQVCOZHAPLOB-JHVJFLLYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 47.1 nM (pChEMBL 7.329999923706055)
Descriptors: MW 438.53, ALogP 0.82, HBA 5, HBD 4, PSA 138.75, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1nc2ccccc2[nH]1
InChIKey: DANFDLDCLSODGV-IGKIAQTJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptosomes
Measurement: Ki = 5.49 nM (pChEMBL 8.260000228881836)
Descriptors: MW 511.63, ALogP 3.07, HBA 5, HBD 4, PSA 124.34, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1
InChIKey: BSHPERRUISLIDL-SZJUTTIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 511.63, ALogP 3.59, HBA 5, HBD 4, PSA 124.34, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: GKMIMMIVGJGXPV-ACRUOGEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 482.54, ALogP 0.28, HBA 6, HBD 5, PSA 176.05, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: XLVQVCOZHAPLOB-NQERJWCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 438.53, ALogP 0.82, HBA 5, HBD 4, PSA 138.75, QED 0.53
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: PVNQCTDTZFGLFA-ACRUOGEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against deltorphin in mouse vas deferens assay
Measurement: Kd = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 482.54, ALogP 0.28, HBA 6, HBD 5, PSA 176.05, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1
InChIKey: BSHPERRUISLIDL-WMEMMNBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against electrically evoked contractions of guinea pig ileum (GPI)
Measurement: IC50 = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 511.63, ALogP 3.59, HBA 5, HBD 4, PSA 124.34, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1c1nc2ccccc2[nH]1
InChIKey: CMBIVIIMBVYXLE-DHLKQENFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Negative logarithm of the molar concentration required to double the agonist concentration to achieve the original response in mouse vas deferens (MVD)
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 440.55, ALogP 4.08, HBA 4, HBD 3, PSA 95.24, QED 0.45
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2C)[C@H]4O5
InChIKey: ASOVJVGZJDVADR-UCDXVGGRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity using [3H]diprenorphine as the radioligand against E297A mutant Opioid receptor kappa 1 in COS-7 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 581.67, ALogP 2.26, HBA 8, HBD 5, PSA 121.65, QED 0.27
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(C3CCC(C)(C)CC3)C2)C1
InChIKey: HCNXPYMDAMAEAE-LOSJGSFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human Melanin-concentrating hormone 1 (MCH1) receptor modified for optimal expression in HEK293 cells
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 590.76, ALogP 6.68, HBA 4, HBD 0, PSA 47.1, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1NC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: KHXWGZGVODXABJ-ARNLJNQMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity against cathepsin S
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 504.63, ALogP 2.94, HBA 5, HBD 2, PSA 98.82, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: XVXGIBWJZKQFOS-ARNLJNQMSA-N
Target: Cysteine proteinase B (SINGLE PROTEIN), Leishmania mexicana
UniProt: P36400
Assay: Binding affinity against Leishmania mexicana cysteine peptidase B (CPB)
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 490.6, ALogP 2.59, HBA 5, HBD 1, PSA 90.03, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: UDPRWQLZVHVIPZ-GSLIJJQTSA-N
Target: Cysteine proteinase B (SINGLE PROTEIN), Leishmania mexicana
UniProt: P36400
Assay: Binding affinity against Leishmania mexicana cysteine peptidase B (CPB)
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 503.64, ALogP 3.82, HBA 4, HBD 1, PSA 86.79, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1OC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIKey: SRHXJKCCOBQAOP-ZDXQCDESSA-N
Target: Cysteine proteinase B (SINGLE PROTEIN), Leishmania mexicana
UniProt: P36400
Assay: Binding affinity against Leishmania mexicana cysteine peptidase B (CPB)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 492.58, ALogP 2.13, HBA 6, HBD 1, PSA 99.26, QED 0.64
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: JIZIIPYPMGBADK-QLBRKBSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at recombinant human MOR expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 391.47, ALogP 2.97, HBA 5, HBD 1, PSA 59, QED 0.87
Compound (SMILES): C=CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: YTYSMQUWSIEJSV-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro agonistic activity against opioid receptor mu of guinea pig ileum
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 341.41, ALogP 1.96, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: FCIDDJPMOSRHJG-XFKAJCMBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at recombinant human MOR expressed in CHO cell membranes after 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 315.37, ALogP 1.4, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CCO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
InChIKey: YNNFSTLAUJEYHI-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro agonistic activity against opioid receptor mu of guinea pig ileum
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 433.55, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2cccc3ccccc23)[C@H]1C5
InChIKey: QCOHCCAYFMDVKX-HBMTYJCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro agonistic activity against opioid receptor mu of guinea pig ileum
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 441.53, ALogP 4.12, HBA 5, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)CC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: BROLKJHQMMXCRO-LJYZBVLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro agonistic activity against opioid receptor mu of guinea pig ileum
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 405.49, ALogP 3.36, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCc2c(Cl)cccc2Cl)[C@H]1C5
InChIKey: WOAFLDTXSHAUKV-QLBRKBSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro agonistic activity against opioid receptor mu of guinea pig ileum
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.36, ALogP 4.28, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: ZFMVWAWSKLAVOE-YEHREXKJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity against opioid receptor delta 1 in rat brain membranes determined in a competitive binding assay using [3H]DADLE as competitive ligand (Compound 62)
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: CMBGPDWQQWEAIP-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 467.57, ALogP 5.42, HBA 3, HBD 3, PSA 107.48, QED 0.24
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at muscarinic M3 receptor (unknown origin)
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccc(N2Cc3cnc(Nc4ccc(F)cc4)nc3N([C@@H]3CC[C@@H](O)C3)C2=O)cc1
InChIKey: KXEMINRANVTICS-WOJBJXKFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant human EGFR
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 449.49, ALogP 4.23, HBA 6, HBD 2, PSA 90.82, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)N(C)CC[C@]314
InChIKey: CEMNPQJBUQZWJA-LDHJJSPKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 478.98, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(C)CC[C@]314
InChIKey: SXVUBZDBQVNZMU-LRRKNOCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 458.56, ALogP 3.19, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C5
InChIKey: PMHKQZZWOMGKBX-IAYRCESESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 475.5, ALogP 2.49, HBA 7, HBD 2, PSA 122.01, QED 0.4
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(C)CC[C@]314
InChIKey: LCRBGGVXFPUISF-UXWNPHPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTPgammaS binding to human recombinant MOR
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 478.98, ALogP 3.54, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HZDFHSBNWGNVNS-LDHJJSPKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Stimulation of [35S]GTPgammaS binding to human recombinant MOR
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 444.53, ALogP 2.89, HBA 5, HBD 2, PSA 78.87, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(C)CC[C@]314
InChIKey: DXMFOUDANJICCW-BSUKXFEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 458.56, ALogP 3.19, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): [O-][N+]1=CC(c2ccc(Oc3ccccc3)cc2)=[N+]([O-])C2CCCCC21
InChIKey: QUQPREFMDUPVMG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.39, ALogP 3.68, HBA 3, HBD 0, PSA 61.37, QED 0.63
Compound (SMILES): CCCn1c(=O)c2nc(C3CC(C)(C)N([O])C(C)(C)C3)[nH]c2n(CCC)c1=O
InChIKey: ZKGPDIPRRXVHRF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to adenosine A3 receptor
Measurement: Ki ~ 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 2.79, HBA 6, HBD 1, PSA 95.82, QED 0.85
Compound (SMILES): CCCC1C(=O)Nc2nc(-c3ccc(OCC(=O)NC4CC(C)(C)N([O])C(C)(C)C4)cc3)[nH]c2C1=O
InChIKey: GPEFJUIYWKPKIL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to adenosine A3 receptor
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 496.59, ALogP 3.49, HBA 6, HBD 3, PSA 136.32, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(C3=CC(C)(C)N([O])C3(C)C)[nH]c2n(CCC)c1=O
InChIKey: GYMKCPNKUNQKQT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to adenosine A3 receptor
Measurement: Ki ~ 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 2.31, HBA 6, HBD 1, PSA 95.82, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC2=CC(C)(C)N([O])C2(C)C)c1=O
InChIKey: ROQCRPVUAOXGQA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to adenosine A3 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.53, ALogP 3.1, HBA 6, HBD 1, PSA 95.82, QED 0.76
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccccc3Cl)cc12
InChIKey: JEYKBVBGFCMXAB-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc12
InChIKey: HJRBYTHOWGFPSH-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to human dopamine receptor D3 expressed in CHO-K1 cells
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.94, ALogP 4.26, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): N#C[C@@H]1CS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: WNQAJNNTYHSICO-UPJWGTAASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase in human HCEC cell extracts assessed as blockade of Z-Gly-Pro-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.37, ALogP 1.48, HBA 5, HBD 1, PSA 82.43, QED 0.91
Compound (SMILES): Cc1ncccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: WHGLFZPJAYDODK-WMZHIEFXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [125I]7OH-PIPAT from dopamine D2 receptor from rat brain homogenate
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 473.57, ALogP 4.96, HBA 6, HBD 0, PSA 46.84, QED 0.36
Compound (SMILES): Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccnnc1
InChIKey: OTKZOEOQKWTXMD-GHTZIAJQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [125I]7OH-PIPAT from dopamine D2 receptor from rat brain homogenate
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.53, ALogP 4.05, HBA 7, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3cc(F)cc(C(F)(F)F)c3)C2)n1C
InChIKey: RZEKPECTALABSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 481.52, ALogP 4.69, HBA 7, HBD 0, PSA 59.98, QED 0.28
Compound (SMILES): Cc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)c(F)c1
InChIKey: QVNYQMPOJPXEFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPgammaS binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.55, ALogP 3.98, HBA 7, HBD 0, PSA 59.98, QED 0.42
Compound (SMILES): CC[n+]1ccccc1/C=C1\Sc2ccc(C)cc2N1C.[I-]
InChIKey: UNSCTEHABQTZJS-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.42, ALogP 3.84, HBA 2, HBD 0, PSA 7.12, QED 0.77
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-].[I-].[I-]
InChIKey: TZTXTTSMOXNBKH-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=8.0
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 755.06, ALogP 8.51, HBA 6, HBD 0, PSA 126.9, QED 0.04
Compound (SMILES): CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-AJWVYOOVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human D1 dopamine receptor was determined by using [3H]-SCH- 23390 as radioligand
Measurement: Ki = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7