lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1[C@@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-MZGVDSNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@@H]2CC[C@@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-WTYSZDEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-KMGZYFLFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@@H](c3ccccc3)CN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: RBPDWVPVDMDPMQ-FEWCVYDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1[C@@H]2CCCCN2CC[C@@]1(C)c1cccc(O)c1
InChIKey: QSNKCELEYRXWPD-RRQGHBQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 259.39, ALogP 3.54, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Oc1c(Br)cc(Br)cc1Br
InChIKey: BSWWXRFVMJHFBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.8, ALogP 3.68, HBA 1, HBD 1, PSA 20.23, QED 0.77
Compound (SMILES): BrCC(Br)C1CCC(Br)C(Br)C1
InChIKey: PQRRSJBLKOPVJV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.8, ALogP 4.47, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: SPEFJYZGXZENAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor in cell free system
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 440.37, ALogP 6.12, HBA 3, HBD 1, PSA 46.92, QED 0.42
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: LPEPZZAVFJPLNZ-SFHVURJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogenic activity at estrogen receptor alpha in human Ishikawa cells assessed as induction of alkaline phosphatase activity using p-Nitrophenol phosphate as substrate pretreated for 96 hrs followed by substrate addition measured every 15 secs by scanning spectrophotometric analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 340.38, ALogP 4.02, HBA 5, HBD 3, PSA 86.99, QED 0.73
Compound (SMILES): COc1ccccc1C1CCN(CNC(=O)c2cccc(C)c2)CC1
InChIKey: LAFUMJMKVVCEGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.57, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1cc(C(=O)NCCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: DSRWIKGFKWYMAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 0.523 nM (pChEMBL 9.279999732971191)
Descriptors: MW 534.66, ALogP 4.96, HBA 7, HBD 3, PSA 110.81, QED 0.21
Compound (SMILES): Cc1cccc(C(=O)NCN2CCC(c3ccccn3)CC2)c1
InChIKey: MJWBNONYVUDZCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor in HEK293 cells coexpressing G-alpha-qo5 by FLIPR
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 309.41, ALogP 2.96, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZMEYWYCGMCZGRN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 308.42, ALogP 3.81, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1cc(C(=O)NCCCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: PRXVIQMGMOKJKT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 0.293 nM (pChEMBL 9.529999732971191)
Descriptors: MW 548.68, ALogP 5.35, HBA 7, HBD 3, PSA 110.81, QED 0.18
Compound (SMILES): Oc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: CBDXXUZXRDBOGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 1.99, HBA 5, HBD 2, PSA 68.28, QED 0.77
Compound (SMILES): COc1cc(C(=O)NCCCCCCCCC(=O)NNc2c3c(cc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: XYJPAVSBBNRJDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 561.72, ALogP 6.35, HBA 6, HBD 3, PSA 97.92, QED 0.15
Compound (SMILES): COc1cc(CCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ZIHQIMALTYQRGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.52, ALogP 4.22, HBA 6, HBD 2, PSA 81.71, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: XOPHHKQWDWBCDG-DCSNJQJVSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 729.7, ALogP 3.35, HBA 8, HBD 8, PSA 211.42, QED 0.05
Compound (SMILES): COc1cc(CCC(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: LHUNFEXUROHDNV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.58, ALogP 3.33, HBA 7, HBD 3, PSA 110.81, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1NC(=O)CN1CCC(c2cccc[n+]2[O-])CC1
InChIKey: MYDLUAXWIJFAIL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 2.59, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1
InChIKey: JFCDMGGMCUKHST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.41, ALogP 3.21, HBA 3, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): COc1cc(CCC(=O)NCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: XYQHDYWZDYRZLT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 506.6, ALogP 3.72, HBA 7, HBD 3, PSA 110.81, QED 0.34
Compound (SMILES): Nc1nc2[nH]cnc2c(=O)[nH]1
InChIKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 151.13, ALogP -0.77, HBA 4, HBD 3, PSA 100.45, QED 0.46
Compound (SMILES): O=c1[nH]c(=O)c2nc[nH]c2[nH]1
InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.11, ALogP -1.06, HBA 3, HBD 3, PSA 94.4, QED 0.45
Compound (SMILES): Sc1ncnc2nc[nH]c12
InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 152.18, ALogP 0.64, HBA 4, HBD 2, PSA 54.46, QED 0.43
Compound (SMILES): COc1cc(C(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: ORHYETPDBZUFJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 407.47, ALogP 3.9, HBA 6, HBD 2, PSA 81.71, QED 0.6
Compound (SMILES): COc1cc(CCC(=O)NCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: IOOCYIJIKUOHFE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 0.226 nM (pChEMBL 9.649999618530273)
Descriptors: MW 520.63, ALogP 4.11, HBA 7, HBD 3, PSA 110.81, QED 0.24
Compound (SMILES): COc1cc(C(=O)NCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: OFCBHLPUPDOGOA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 464.52, ALogP 3.01, HBA 7, HBD 3, PSA 110.81, QED 0.44
Compound (SMILES): COc1cc(CCC(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: UZTWTDUISHKFGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 0.139 nM (pChEMBL 9.859999656677246)
Descriptors: MW 534.66, ALogP 4.5, HBA 7, HBD 3, PSA 110.81, QED 0.22
Compound (SMILES): COc1cc(C(=O)NCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: HHOZIIJUOGFCKO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.55, ALogP 3.4, HBA 7, HBD 3, PSA 110.81, QED 0.4
Compound (SMILES): Nc1nc(O)c2[nH]nnc2n1
InChIKey: LPXQRXLUHJKZIE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 152.12, ALogP -0.96, HBA 6, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): COc1cc(CCC(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: HZEYALYZZKPABJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 0.141 nM (pChEMBL 9.850000381469727)
Descriptors: MW 548.68, ALogP 4.89, HBA 7, HBD 3, PSA 110.81, QED 0.19
Compound (SMILES): Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: PUMMPCXNEPHBNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.2, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)CN2CCC(c3cccc[n+]3[O-])CC2)c1
InChIKey: NJHQEWHCSIFEMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]7-OH-PIPAT from human D2L receptor expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 2.45, HBA 3, HBD 1, PSA 59.28, QED 0.69
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: FGXWKSZFVQUSTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Concentration of compound required to inhibit the binding of radioligand [3H]GR-113808 to 5-hydroxytryptamine 4 receptor in guinea pig striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): O=c1[nH]cnc2nc[nH]c12
InChIKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Binding affinity to calf recombinant PNP expressed in Escherichia coli BL21 (DE3) by isothermal titration calorimetry
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 136.11, ALogP -0.35, HBA 3, HBD 2, PSA 74.43, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: TZODCMWFXOTDNK-FKBYEOEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 655.65, ALogP 3.44, HBA 7, HBD 7, PSA 191.19, QED 0.06
Compound (SMILES): COc1cc(C(=O)NCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: JJFPAWUNOIIHJP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 7.13 nM (pChEMBL 8.149999618530273)
Descriptors: MW 492.58, ALogP 3.79, HBA 7, HBD 3, PSA 110.81, QED 0.29
Compound (SMILES): COc1cc(C(=O)NCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: PJWMHJCVVYVTMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 506.6, ALogP 4.18, HBA 7, HBD 3, PSA 110.81, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: GDQXRMJXFNQXMJ-QYHUGZLJSA-N
Target: Vasoactive intestinal polypeptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41587
Assay: Displacement of [125I]PACAP27 from human VPAC2 receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 3148.65
Compound (SMILES): COc1cc(C(=O)NCCCCCC(=O)NNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OC
InChIKey: JYTGRKGSBZXXDK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE
Measurement: IC50 = 0.969 nM (pChEMBL 9.010000228881836)
Descriptors: MW 520.63, ALogP 4.57, HBA 7, HBD 3, PSA 110.81, QED 0.24
Compound (SMILES): CCC(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: RZXVFVRPSNXVEC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Inhibition of human CXCR1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.4, ALogP 2.03, HBA 6, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): COc1nsnc1OCCCOCCCOCCCOc1nsnc1-c1cccnc1
InChIKey: AKPSMQSQINOOPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.57, ALogP 3.12, HBA 12, HBD 0, PSA 110.6, QED 0.29
Compound (SMILES): COc1nsc(OCCCOCCCOCCCOc2nsnc2-c2cccnc2)n1
InChIKey: NWZNQDANKXXDFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 467.57, ALogP 3.12, HBA 12, HBD 0, PSA 110.6, QED 0.29
Compound (SMILES): CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
InChIKey: GDLBFKVLRPITMI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 230.68, ALogP 1.68, HBA 3, HBD 1, PSA 58.53, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1cccs1
InChIKey: XNPQHVAEYPMNED-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.47, ALogP 3.06, HBA 7, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccco1
InChIKey: JBJWLRHFBRZPOP-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 assessed as dissociation constant incubated for 6 to 24 hrs by radioligand binding assay
Measurement: Kd = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 383.4, ALogP 2.59, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)s1
InChIKey: FVNZKJFLVPSOMX-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL8 from human CXCR1 expressed in CHO cells by SPA
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 413.5, ALogP 3.37, HBA 7, HBD 3, PSA 98.74, QED 0.41
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: RXIUEIPPLAFSDF-CYBMUJFWSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: HBDSHCUSXQATPO-BGBJRWHRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Inhibition of recombinant recombinant rat GSK3beta using GS-1 peptide as substrate in presence of [gamma-32P]ATP measured after 30 mins incubation by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 277.28, ALogP 2.65, HBA 4, HBD 3, PSA 73.72, QED 0.39
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2CC2)o1
InChIKey: LINCELSOWBPXFG-MRXNPFEDSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 (unknown origin) extracted from HEK293T cell membrane harbouring CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET based competitive binding assay
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 409.44, ALogP 2.9, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)C)o1
InChIKey: QPGNAJBQDXRPEA-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]hCXCL8 from human CXCR1 receptor expressed in BaF3 cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 411.46, ALogP 3.14, HBA 7, HBD 3, PSA 111.88, QED 0.4
Compound (SMILES): Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C(C)(C)C)o1
InChIKey: MYFOCPUZNAPZSE-NRFANRHFSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Antagonist activity at human CCR7 expressed in HEK293T cells assessed as inhibition of CCL19 mediated Galpha-o activation using Nano-glo nanoluciferase as substrate preincubated for 30 mins followed by substrate addition and measured after 3 mins by real-time BRET based assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.49, ALogP 3.53, HBA 7, HBD 3, PSA 111.88, QED 0.41
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: KQHKTHFVDIBYJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487.6, ALogP 1.62, HBA 13, HBD 0, PSA 110.18, QED 0.32
Compound (SMILES): COc1nsnc1OCCOCCOCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: PGDYOGMNQCUWMZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 531.66, ALogP 1.64, HBA 14, HBD 0, PSA 119.41, QED 0.25
Compound (SMILES): COc1nsnc1OCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: IMKYINSUEJXTJZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.5, ALogP 1.59, HBA 11, HBD 0, PSA 91.72, QED 0.55
Compound (SMILES): COc1nsnc1OCCOCCOCCOc1nsnc1C1=CCCN(C)C1
InChIKey: DMFXETUOWLUQID-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.55, ALogP 1.61, HBA 12, HBD 0, PSA 100.95, QED 0.42
Compound (SMILES): CN1CCC=C(c2nsnc2OCCOCCOCCOCCO)C1
InChIKey: ZSNOBCQCTZOWGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.48, ALogP 0.68, HBA 9, HBD 1, PSA 86.17, QED 0.51
Compound (SMILES): COc1nsc(OCCOCCOCCOCCOc2nsnc2C2C=CCCN2C)n1
InChIKey: PUNXWODWMDLZDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.6, ALogP 1.84, HBA 13, HBD 0, PSA 110.18, QED 0.26
Compound (SMILES): CCCCCCCCCCn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: AMSKXPFBGSQUHE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.99, ALogP 7.78, HBA 2, HBD 1, PSA 42.23, QED 0.33
Compound (SMILES): O=C1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: UCFITUSUJMLGAM-KGLIPLIRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 327.3, ALogP 1.65, HBA 5, HBD 1, PSA 103.99, QED 0.51
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QLYKJCMUNUWAGO-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R K192L mutant expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)O)cc32)c(C(C)C)c1
InChIKey: CXUNYDBSYPMDGW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 540.13, ALogP 8.24, HBA 4, HBD 1, PSA 76.37, QED 0.26
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c2ccccc12
InChIKey: NHBIWLQQJPSMNP-CABCVRRESA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat AR transfected in mouse C2C12 cells by luciferase reporter transactivation assay
Measurement: EC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.31, ALogP 1.61, HBA 4, HBD 1, PSA 84.64, QED 0.81
Compound (SMILES): c1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: FDOUKQXLQIXJFX-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: YHOMDZMYCWJHFA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): N#Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: DHAPEAFRILEWCS-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): COc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): N#Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: LDWPOKRYKSONRV-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): N/C(=N/O)c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: BRFWSJMNTHJXBN-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 247.3, ALogP -0.03, HBA 5, HBD 3, PSA 86.77, QED 0.3
Compound (SMILES): c1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: YKOUMOZMCMIKMG-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): NC(=O)c1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): COc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: IQCDZVRYLPBQRD-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): c1ncc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: XJFDNBHNRYAQBA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 9940 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): c1ncc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(NCCc3ccc(O)cc3)ccc(NCCc3ccc(O)cc3)c21
InChIKey: UUJHFIBEJJLZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 4645.1 nM (pChEMBL 5.329999923706055)
Descriptors: MW 478.55, ALogP 5.18, HBA 6, HBD 4, PSA 98.66, QED 0.25
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-WLSIYKJHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
InChIKey: KFFXNJCFHDAUNV-UHFFFAOYSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of TK2
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.59, ALogP 4.81, HBA 5, HBD 1, PSA 76.98, QED 0.32
Compound (SMILES): C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: XDAOLTSRNUSPPH-XMMPIXPASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.49, ALogP 4.97, HBA 9, HBD 0, PSA 101.12, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(OC)cc1)CCCC3
InChIKey: ZNRGREFWBCWZAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): Brc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): COc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Clc1ccc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): Brc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: VRIYWCYUXQMBTC-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 203.29, ALogP 1.19, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): COc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIKey: IRSCQMHQWWYFCW-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.23, ALogP -1.97, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12
InChIKey: VRZVKIJRJRBQJT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells assessed as induction of MMTV promoter activity by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 476.45, ALogP 4.03, HBA 6, HBD 2, PSA 101.66, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: GIBZLWRPPUSMTC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human recombinant androgen receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 482.43, ALogP 4.24, HBA 6, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIKey: VMANCBCSTYKPPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 314.39, ALogP 4.34, HBA 3, HBD 2, PSA 55.12, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ANUHLKPVOXDYSK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.46, ALogP 6.18, HBA 8, HBD 1, PSA 86.79, QED 0.29
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
InChIKey: YOVNFNXUCOWYSG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 570.61, ALogP 3.84, HBA 12, HBD 2, PSA 155.68, QED 0.25
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity for Adenosine A1 receptor from Guinea pig membranes
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 304.39, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: HEAIGWIZTYAQTC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.37, ALogP 2.97, HBA 3, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): N#Cc1cccnc1N1CCN(CC(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: LTTIAASWMSZBDG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.51, ALogP 2.02, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(Cl)c(Cl)c2)CC(=O)N1
InChIKey: RHTXWIKPNGROHZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.28, ALogP 4.39, HBA 3, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc3ccccc3c2)CC(=O)N1
InChIKey: ODLNBFNBEPOFNC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.45, ALogP 4.23, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC(C2)CC1(O)C3
InChIKey: HDLZHQFBHVJHLK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: PSFYSFYPFBYYCS-VWPUDVFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: PSFYSFYPFBYYCS-JXJPVIIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibitory activity against human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76