lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1C#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: ZFBYORDYEFKJHK-VAPLLCTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 507.67, ALogP 5.73, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3C(F)(F)F)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: GGMBHYJNLWEKTL-XEWBGBLESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 561.64, ALogP 6.44, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: QSLOOQBYTWFYSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.56, ALogP 4.53, HBA 4, HBD 0, PSA 24.94, QED 0.64
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: HVNNDZMWORMJPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 396.53, ALogP 3.37, HBA 5, HBD 0, PSA 34.17, QED 0.67
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)CC4)ccc32)cc1
InChIKey: BSDHAHZVUCTDKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 430.54, ALogP 4.77, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCCC(F)(F)C4)ccc32)cc1
InChIKey: DGCHOADTPWCGNV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.54, ALogP 4.77, HBA 4, HBD 0, PSA 24.94, QED 0.59
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(O)CC4)ccc32)cc1
InChIKey: CPILYYRWNUVSHU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 410.56, ALogP 3.5, HBA 5, HBD 1, PSA 45.17, QED 0.71
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(CO)CC4)ccc32)cc1
InChIKey: OHIPOORSUHEFRE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.59, ALogP 3.75, HBA 5, HBD 1, PSA 45.17, QED 0.65
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C#N)CC4)ccc32)cc1
InChIKey: DTYOTXLNOUBXKR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 419.57, ALogP 4.28, HBA 5, HBD 0, PSA 48.73, QED 0.63
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(C(F)(F)F)CC4)ccc32)cc1
InChIKey: STQJDUUWFXFIQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.56, ALogP 5.32, HBA 4, HBD 0, PSA 24.94, QED 0.52
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1
InChIKey: OCIADEXDJJEVOY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 255.23, ALogP 1.9, HBA 4, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1cccc(O)c1
InChIKey: NJZLXWGGEPGTLA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 255.23, ALogP 1.9, HBA 4, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1
InChIKey: JXLGDCHDFPYUFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 444.6, ALogP 2.77, HBA 6, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccc(O)cc1
InChIKey: PHHOJUGXERSDJH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 2.19, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1
InChIKey: ZOQAPWIJYCXCQM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 366.51, ALogP 3.75, HBA 4, HBD 0, PSA 24.94, QED 0.7
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CC(F)(F)C4)ccc32)cc1
InChIKey: AUMQJULFKZREJZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.49, ALogP 3.99, HBA 4, HBD 0, PSA 24.94, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(O)cc3C2=O)cc1
InChIKey: WNVIRFIGWFPBOS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 269.26, ALogP 2.2, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)(F)C4)ccc32)cc1
InChIKey: PMTYUERLXGUADP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.51, ALogP 4.38, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CCNCCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
InChIKey: RBJDHCDYYMNJHT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 354.49, ALogP 3.65, HBA 4, HBD 1, PSA 33.73, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c(OC)c1
InChIKey: LRNVIATYUKYGQQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 299.28, ALogP 2.21, HBA 5, HBD 1, PSA 76.07, QED 0.88
Compound (SMILES): CCN(CC)CCCOc1ccc2c(c1)CN(C)CC2c1ccc(OC)cc1
InChIKey: XVGGLWKPTSTHJU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 382.55, ALogP 4.38, HBA 4, HBD 0, PSA 24.94, QED 0.6
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1cc(O)cc(O)c1
InChIKey: ZOZNYEWSEXTROW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.23, ALogP 1.6, HBA 5, HBD 3, PSA 98.07, QED 0.68
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1[C@H]1CC[C@H](O)CC1
InChIKey: NUHWNOIPDDMNMR-KYZUINATSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.28, ALogP 1.29, HBA 4, HBD 2, PSA 77.84, QED 0.75
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCNC4CC4)ccc32)cc1
InChIKey: CWKGVKHDADMKBI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.51, ALogP 3.79, HBA 4, HBD 1, PSA 33.73, QED 0.72
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1cccc2c(O)cccc12
InChIKey: MNDVGMQESBSTIH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.29, ALogP 3.05, HBA 4, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN(C4CC4)C4CC4)ccc32)cc1
InChIKey: QTAUJHKCILRJMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 406.57, ALogP 4.67, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)c2ccccc12
InChIKey: JLDZTKAOOLXEIR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 305.29, ALogP 3.05, HBA 4, HBD 2, PSA 77.84, QED 0.68
Compound (SMILES): CCN1CCN(CCCOc2ccc3c(c2)CN(C)CC3c2ccc(OC)cc2)CC1
InChIKey: CCXHRSBOCZSERO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.6, ALogP 3.68, HBA 5, HBD 0, PSA 28.18, QED 0.6
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)C)CC4)ccc32)cc1
InChIKey: SSRXSLUJFGLVJI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 437.63, ALogP 4.07, HBA 5, HBD 0, PSA 28.18, QED 0.58
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(O)cc3C2=O)c([N+](=O)[O-])c1
InChIKey: NQXDZZLJSNDLBJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 314.25, ALogP 2.11, HBA 6, HBD 1, PSA 109.98, QED 0.53
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccc(F)c3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: BFTAKCPEXZAIHH-ZDRBTZMISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.64, ALogP 5.56, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C5CC5)CC4)ccc32)cc1
InChIKey: UESRDXOTUAFPQL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.61, ALogP 3.82, HBA 5, HBD 0, PSA 28.18, QED 0.59
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1[N+](=O)[O-]
InChIKey: MMSSTKJVONRGPX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 300.23, ALogP 1.81, HBA 6, HBD 2, PSA 120.98, QED 0.5
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccccc5O)CC4)ccc32)cc1
InChIKey: JVDZRGDMEHJMLV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 487.64, ALogP 4.57, HBA 6, HBD 1, PSA 48.41, QED 0.47
Compound (SMILES): Cc1cc(O)ccc1N1C(=O)c2ccc(O)cc2C1=O
InChIKey: FURJOGJMQIOPCI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 269.26, ALogP 2.21, HBA 4, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C#N)cc5)CC4)ccc32)cc1
InChIKey: LTHPEUUEWQVVRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 496.66, ALogP 4.74, HBA 6, HBD 0, PSA 51.97, QED 0.42
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)N1c1ccc(O)cc1F
InChIKey: XKWJJULMHVTYOH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 273.22, ALogP 2.04, HBA 4, HBD 2, PSA 77.84, QED 0.78
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccc(Cl)c3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: PUDQYVKZUUIVDC-ZDRBTZMISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 528.09, ALogP 6.08, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): COc1cc(Br)c2c(c1)C(=O)N(c1ccc(O)cc1)C2=O
InChIKey: IJDVICQUYYRRRZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.15, ALogP 2.96, HBA 4, HBD 1, PSA 66.84, QED 0.85
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5nccs5)CC4)ccc32)cc1
InChIKey: WURDXGJSSCNLKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 478.66, ALogP 4.32, HBA 7, HBD 0, PSA 41.07, QED 0.45
Compound (SMILES): O=C1c2cc(O)cc(Br)c2C(=O)N1c1ccc(O)cc1
InChIKey: HGXMNNAYYLSBJO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human LBD of of ERalpha
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 334.12, ALogP 2.66, HBA 4, HBD 2, PSA 77.84, QED 0.79
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccncc5)CC4)ccc32)cc1
InChIKey: NLMXEWVGDSQUMB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 472.63, ALogP 4.26, HBA 6, HBD 0, PSA 41.07, QED 0.46
Compound (SMILES): COc1ccc(CCNc2c([N+](=O)[O-])cc(C(=O)O)cc2S(N)(=O)=O)cc1OC
InChIKey: MVDGTXRZTZNCEM-UHFFFAOYSA-N
Target: Secreted chorismate mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIB9
Assay: Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 425.42, ALogP 1.61, HBA 8, HBD 3, PSA 171.09, QED 0.4
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(c5ccc(C(F)(F)F)cc5)CC4)ccc32)cc1
InChIKey: WLVVWVWAWIFTAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 539.64, ALogP 5.88, HBA 5, HBD 0, PSA 28.18, QED 0.33
Compound (SMILES): COc1cc(/C=C(\C(=O)O)c2ccc(Cl)cc2)c([N+](=O)[O-])cc1OC
InChIKey: GJOOVCUVZFWBJW-QPEQYQDCSA-N
Target: Secreted chorismate mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIB9
Assay: Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain
Measurement: Ki = 17710 nM (pChEMBL 4.75)
Descriptors: MW 363.75, ALogP 3.89, HBA 5, HBD 1, PSA 98.9, QED 0.36
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1
InChIKey: DTDLOHYXZTWBHO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.58, ALogP 3.21, HBA 5, HBD 0, PSA 45.25, QED 0.62
Compound (SMILES): Cc1cccc(C#C[C@]2(O)CC[C@H]3[C@@H]4OCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)C)cc4)C[C@@]32C)c1
InChIKey: XMFQDXHQWXGEHP-VAPLLCTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 507.67, ALogP 5.73, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1
InChIKey: IHQGRRRYHOHPFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 465.64, ALogP 3.84, HBA 5, HBD 0, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)CC(NC(=O)C1CSC(c2ccccc2)N1C(=O)OC(C)(C)C)C(=O)O
InChIKey: PMHNFWJIPVUVTO-UHFFFAOYSA-N
Target: Secreted chorismate mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIB9
Assay: Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain
Measurement: Ki = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 422.55, ALogP 3.65, HBA 5, HBD 2, PSA 95.94, QED 0.73
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5cccn5C)CC4)ccc32)cc1
InChIKey: OJNGRQJLBMORTD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 502.66, ALogP 3.84, HBA 6, HBD 0, PSA 50.18, QED 0.44
Compound (SMILES): CNc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIKey: RUJMPEWZLDVEAV-UHFFFAOYSA-N
Target: Secreted chorismate mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIB9
Assay: Inhibition of chorismate mutase in Mycobacterium tuberculosis H37Rv strain
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 210.19, ALogP 1.42, HBA 5, HBD 1, PSA 81.47, QED 0.46
Compound (SMILES): COc1ccc(C2CN(C)Cc3cc(OCCCN4CCN(C(=O)c5ccncc5)CC4)ccc32)cc1
InChIKey: FJZUSTRVJVXQSY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 500.64, ALogP 3.89, HBA 6, HBD 0, PSA 58.14, QED 0.44
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccc(C(F)(F)F)c3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: URLMQCHSGVAQFX-ZDRBTZMISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 561.64, ALogP 6.44, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(F)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: QMITVKPWYUNGDV-ZDRBTZMISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 511.64, ALogP 5.56, HBA 4, HBD 1, PSA 49.77, QED 0.54
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(Cl)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: XURCMPWGZVTZBK-ZDRBTZMISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 528.09, ALogP 6.08, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(Br)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: JHTVFZNYPNXNFK-ZDRBTZMISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 572.54, ALogP 6.19, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): Cc1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4OCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)C)cc4)C[C@@]32C)cc1
InChIKey: PSODPFWPYSEDQZ-VAPLLCTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 507.67, ALogP 5.73, HBA 4, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C(F)(F)F)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: VCZBLRUDKGLJSG-ZDRBTZMISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 561.64, ALogP 6.44, HBA 4, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): COc1ccc(C#C[C@]2(O)CC[C@H]3[C@@H]4OCC5=CC(=O)CCC5=C4[C@@H](c4ccc(N(C)C)cc4)C[C@@]32C)cc1
InChIKey: LAMUPVVILVBHJF-VAPLLCTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 523.67, ALogP 5.43, HBA 5, HBD 1, PSA 59, QED 0.54
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C#N)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: JAOLQNOGMSKATQ-VAPLLCTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 518.66, ALogP 5.3, HBA 5, HBD 1, PSA 73.56, QED 0.55
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(C(C)(C)C)cc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: GTRBALJVIPOIBZ-LHEOBKLGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 549.76, ALogP 6.72, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cc(F)cc(F)c3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: PUBSQRWHEBSORN-ZDRBTZMISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 529.63, ALogP 5.7, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: JPQPVYASXUNYSU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.84, ALogP 3.2, HBA 3, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccn3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: UILYDWPVKDMLCL-AKOOALSVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 494.64, ALogP 4.82, HBA 5, HBD 1, PSA 62.66, QED 0.61
Compound (SMILES): COCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: NSXFONUOONAPEK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.89, ALogP 3.22, HBA 4, HBD 2, PSA 74.43, QED 0.69
Compound (SMILES): CSCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: IJTLZFBLUNVMEM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 419.96, ALogP 3.93, HBA 4, HBD 2, PSA 65.2, QED 0.66
Compound (SMILES): C[S+]([O-])CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: ITZHANABIRXRJA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 435.96, ALogP 2.95, HBA 4, HBD 2, PSA 88.26, QED 0.6
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3cccnc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: SREZEGRENRFSJE-AKOOALSVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 494.64, ALogP 4.82, HBA 5, HBD 1, PSA 62.66, QED 0.61
Compound (SMILES): CS(=O)(=O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: HQLKJCRPDQMTNP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.96, ALogP 2.62, HBA 5, HBD 2, PSA 99.34, QED 0.62
Compound (SMILES): CCC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: PVPNBNMOQZTHJL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 415.9, ALogP 3.55, HBA 4, HBD 2, PSA 82.27, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc21
InChIKey: VZFLYUUKLKQOKA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.29, ALogP 3.31, HBA 4, HBD 3, PSA 102.5, QED 0.58
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc21
InChIKey: CCGBIWYBXDWOOH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.82, ALogP 2.59, HBA 3, HBD 3, PSA 102.5, QED 0.63
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccncc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: AAKKTJVHZGBWLJ-AKOOALSVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 494.64, ALogP 4.82, HBA 5, HBD 1, PSA 62.66, QED 0.61
Compound (SMILES): NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: XAXUXVNWAUEYTR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 402.86, ALogP 2.06, HBA 4, HBD 3, PSA 108.29, QED 0.62
Compound (SMILES): CNC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: IYKXEZDMPFVJID-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.89, ALogP 2.32, HBA 4, HBD 3, PSA 94.3, QED 0.61
Compound (SMILES): CN(C)C(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: BDFSITGJCZCMTL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.92, ALogP 2.66, HBA 4, HBD 2, PSA 85.51, QED 0.67
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccsc3)[C@@H]3OCC4=CC(=O)CCC4=C32)cc1
InChIKey: DSSSZHYCKLIZGW-ZDHFQYEKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor assessed as inhibition of alkaline phosphatase activity in human T47D cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.68, ALogP 5.49, HBA 5, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): CNC(=O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: OWYSKDBZVGPFCE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.92, ALogP 2.71, HBA 4, HBD 3, PSA 94.3, QED 0.58
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NO
InChIKey: LKQFQMHHTDYTJF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 418.86, ALogP 2.08, HBA 5, HBD 4, PSA 114.53, QED 0.38
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO
InChIKey: VUKPNWLGSLOHIF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.92, ALogP 1.68, HBA 5, HBD 4, PSA 114.53, QED 0.46
Compound (SMILES): O=C(NC1Cc2ccccc2N(CC(=O)N2CCC(O)CC2)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: HEXMHSAEGLWGCJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 486.98, ALogP 2.55, HBA 5, HBD 3, PSA 105.74, QED 0.53
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NC(CO)CO
InChIKey: QHFYTBUNXCPOFD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 476.94, ALogP 1.04, HBA 6, HBD 5, PSA 134.76, QED 0.35
Compound (SMILES): O=C(NC1Cc2ccccc2N(CC(=O)N2C[C@@H](O)[C@@H](O)C2)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: AROCOBNDRMAFQI-ZXFUBFMLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.95, ALogP 1.13, HBA 6, HBD 4, PSA 125.97, QED 0.44
Compound (SMILES): CS(=O)(=O)NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: XCWRGDWNXRPTOI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.96, ALogP 1.65, HBA 6, HBD 3, PSA 128.44, QED 0.51
Compound (SMILES): N/C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)=N\O
InChIKey: APLROKHEHOSYBE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 417.88, ALogP 2.32, HBA 5, HBD 4, PSA 123.81, QED 0.22
Compound (SMILES): COC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: JCZOAHKBYUXOQS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.87, ALogP 2.74, HBA 5, HBD 2, PSA 91.5, QED 0.64
Compound (SMILES): N#CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: FBJSJDCYJIMOOH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 384.85, ALogP 3.09, HBA 4, HBD 2, PSA 88.99, QED 0.68
Compound (SMILES): O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: PUWKWOCINPVHOI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.31, ALogP 3.22, HBA 4, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: XJUVOPKVNMAOHD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 389.86, ALogP 2.56, HBA 4, HBD 3, PSA 85.43, QED 0.64
Compound (SMILES): O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: KCMCGGMTGBVPCQ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 383.83, ALogP 2.5, HBA 3, HBD 3, PSA 85.43, QED 0.65
Compound (SMILES): O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: LQDLDRYJCVZYKX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 468.36, ALogP 2.82, HBA 5, HBD 4, PSA 105.66, QED 0.45
Compound (SMILES): O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: YUYUULPQRYMAKE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.92, ALogP 2.17, HBA 5, HBD 4, PSA 105.66, QED 0.48
Compound (SMILES): O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: OJDVPOOGBKNXRM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 427.89, ALogP 2.11, HBA 4, HBD 4, PSA 105.66, QED 0.48
Compound (SMILES): O=C(NC1Cc2ccccc2N(CCCO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: MPSSPROHBINMSR-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.89, ALogP 2.95, HBA 4, HBD 3, PSA 85.43, QED 0.61
Compound (SMILES): CCC(O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21
InChIKey: FMGFUTLVTNZXGA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 417.92, ALogP 3.34, HBA 4, HBD 3, PSA 85.43, QED 0.59
Compound (SMILES): O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: OZBWIUILLXYRCQ-RWANSRKNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 454.33, ALogP 2.58, HBA 5, HBD 4, PSA 105.66, QED 0.48
Compound (SMILES): O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: UICNBXVDHCBKCE-PUODRLBUSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.89, ALogP 1.92, HBA 5, HBD 4, PSA 105.66, QED 0.51
Compound (SMILES): O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: BANRVMJUSXDIBF-NNJIEVJOSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.86, ALogP 1.86, HBA 4, HBD 4, PSA 105.66, QED 0.51
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: UICNBXVDHCBKCE-TZMCWYRMSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.89, ALogP 1.92, HBA 5, HBD 4, PSA 105.66, QED 0.51
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: UICNBXVDHCBKCE-OCCSQVGLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 419.89, ALogP 1.92, HBA 5, HBD 4, PSA 105.66, QED 0.51
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2N(C[C@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: UICNBXVDHCBKCE-GXTWGEPZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.89, ALogP 1.92, HBA 5, HBD 4, PSA 105.66, QED 0.51
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2N(C[C@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: UICNBXVDHCBKCE-JSGCOSHPSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human hepatic recombinant glycogen phosphorylase by multienzyme coupled assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.89, ALogP 1.92, HBA 5, HBD 4, PSA 105.66, QED 0.51
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCNC1
InChIKey: AZUPVGFTZXWNOW-IRXDYDNUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 457.99, ALogP 3.44, HBA 6, HBD 1, PSA 70.47, QED 0.65
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CCCc2ccccc2)C1
InChIKey: JPJXVZBGYBEWQN-UIOOFZCWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 576.17, ALogP 5.78, HBA 6, HBD 0, PSA 61.68, QED 0.28
Compound (SMILES): CN1CC[C@H](N(C)C(=O)N2CC[C@H](n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)C2)C1
InChIKey: JBZGTCHTLDTIHZ-ROUUACIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 472.01, ALogP 3.78, HBA 6, HBD 0, PSA 61.68, QED 0.58
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCCC1
InChIKey: ZNEJOQYHVKBESN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 300.45, ALogP 3.64, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CC(C)N1CC[C@H](N(C)C(=O)N2CC[C@H](n3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)C2)C1
InChIKey: RHEIAZQERJIKFS-PMACEKPBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 500.07, ALogP 4.56, HBA 6, HBD 0, PSA 61.68, QED 0.53
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCCCC1
InChIKey: YSPSUCSBUBWFID-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 314.48, ALogP 4.03, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3O)nc3ccccc23)CC1
InChIKey: AAHWTMBAENYAAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.4, ALogP 2.75, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: ZRPGGNHMOAWEPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.5, ALogP 4.42, HBA 4, HBD 0, PSA 32.26, QED 0.82
Compound (SMILES): CCN1CCN(c2nc(-c3ccncc3)nc3ccccc23)CC1
InChIKey: VKRCCXYLSZWAHX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCC2)C1
InChIKey: UOCKASIVRXARLO-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 512.08, ALogP 4.7, HBA 6, HBD 0, PSA 61.68, QED 0.51
Compound (SMILES): CN(C)CCOc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIKey: SWFVWROOFHMFAB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.39, ALogP 3.98, HBA 5, HBD 0, PSA 51.39, QED 0.55
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCCC2)C1
InChIKey: XLEBNXXELANZQW-VXKWHMMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 526.11, ALogP 5.09, HBA 6, HBD 0, PSA 61.68, QED 0.48
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(C2CCC(C)(C)CC2)C1
InChIKey: INEACRKPYDPVAY-ZEQRLZLVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 568.19, ALogP 6.12, HBA 6, HBD 0, PSA 61.68, QED 0.38
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)C1
InChIKey: CUUIZNGDJFGLAX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.45, ALogP 3.5, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(C)(C)C1
InChIKey: NCOBSULCEGPDAP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 314.48, ALogP 3.89, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): Cc1c(N2CCCCCC2)nc(C2CC2)nc1N1CC(O)C1
InChIKey: LOFIKFNSIYDUDB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human recombinant M3 muscarinic receptor expressed in CHO cell membrane
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.42, ALogP 2.22, HBA 5, HBD 1, PSA 52.49, QED 0.93
Compound (SMILES): CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CCN(CC2CC2)C1
InChIKey: RFBOPCUCOYYXLV-SFTDATJTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCHR1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.08, ALogP 4.56, HBA 6, HBD 0, PSA 61.68, QED 0.5