lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2c(c1-c1cn[nH]c1)CCC2c1ncc[nH]1
InChIKey: JMAPPYYTLHLIJH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 3.53, HBA 2, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cccc2c1CCC2c1ncc[nH]1
InChIKey: QAFWYWHBAHTELS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.35, ALogP 1.86, HBA 3, HBD 2, PSA 74.85, QED 0.9
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCC2c1ncc[nH]1
InChIKey: VHKRHCDBRNOWND-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 2.25, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CCCS(=O)(=O)Nc1cccc2c1CCC2c1ncc[nH]1
InChIKey: OMYKQBBXHBDIND-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.89
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: ACZMLOPMXAUHFP-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.41, ALogP 2.04, HBA 3, HBD 1, PSA 55.56, QED 0.78
Compound (SMILES): c1ccc2c(c1)CCCC2c1ncc[nH]1
InChIKey: BLXFHJKHZWXNDP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 198.27, ALogP 2.88, HBA 1, HBD 1, PSA 28.68, QED 0.75
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)CCCC(F)(F)F)ccc2n1CC1CCOCC1
InChIKey: GNCYNJOQKXCFFG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 446.54, ALogP 4.88, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
InChIKey: UKGCAEYEQULSSN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of FMS-mediated proliferation in CSF1-stimulated bone marrow-derived mouse macrophages assessed as inhibition of incorporation of bromodeoxyuridine into the DNA after 30 hrs by ELISA
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 417.51, ALogP 4.22, HBA 4, HBD 2, PSA 101.88, QED 0.78
Compound (SMILES): CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1OC
InChIKey: YJNSSHGTSILZGM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 348.83, ALogP 3.56, HBA 4, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): COc1cc(N2CCOCC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: RAFFLDOJXQAJPF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of wild-type human partial length IRAK4 (M1 to S460 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.42, ALogP 2.57, HBA 6, HBD 2, PSA 92.37, QED 0.71
Compound (SMILES): CCOc1ccccc1C[C@H](c1ccccc1)N1CCNCC1
InChIKey: CVFBVSUFNWOPLD-LJQANCHMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): Clc1ccc2c(c1-c1ccn[nH]1)CCC2c1ncc[nH]1
InChIKey: QFWHXAUYMHHEEF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.75, ALogP 3.53, HBA 2, HBD 2, PSA 57.36, QED 0.76
Compound (SMILES): Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O
InChIKey: FOYWMEJSRSBQGB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.8, ALogP 1.4, HBA 5, HBD 2, PSA 79.79, QED 0.86
Compound (SMILES): c1ccc2c(c1)CCC2c1ncc[nH]1
InChIKey: FSOUVFKZLYLZCE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.24, ALogP 2.49, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: KHDOKCLXCQAKEX-MAUKXSAKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 1.87, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): C=CCN(CCC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: YZLURQAUJPJHIZ-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.43, ALogP 2.26, HBA 3, HBD 1, PSA 55.56, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4ccccc4)cc23)ccc2[nH]ccc12
InChIKey: VKLQFIYLAKBNIW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Lyn
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 380.48, ALogP 6.37, HBA 4, HBD 2, PSA 64.5, QED 0.38
Compound (SMILES): Cc1cc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1
InChIKey: VMAKIACTLSBBIY-BOPFTXTBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Activation of human alpha-7 nAChR expressed in Xenopus oocytes assessed as modulation of nicotine-induced current by two-electrode voltage-clamp method
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.25, ALogP 5.38, HBA 4, HBD 2, PSA 67.16, QED 0.58
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: IMHXBNROFRDAND-HNAYVOBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.41, ALogP 1.87, HBA 4, HBD 1, PSA 64.79, QED 0.78
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: GRFLLIUZAGYUSO-HNAYVOBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 0.77, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3occc3c2)C[C@H]1CN
InChIKey: YKZNMHWYVVPEPW-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.38, ALogP 2.52, HBA 3, HBD 1, PSA 59.47, QED 0.92
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: OXXNPMVLHAHIKP-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.39, ALogP 1.71, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): C#CCN(CC(=C)F)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: IWUJCJJESBVFNA-HNAYVOBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 1.62, HBA 4, HBD 1, PSA 64.79, QED 0.8
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2cccc(F)c2)C[C@H]1CN
InChIKey: RSWULBWZZJNURY-SWLSCSKDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.34, ALogP 1.91, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3sccc3c2)C[C@H]1CN
InChIKey: PDGMXEUBNYMTST-WMLDXEAASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.44, ALogP 2.99, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WCWRTGJHBXDPMB-HTXNQAPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 501.67, ALogP 6.41, HBA 5, HBD 3, PSA 83.48, QED 0.19
Compound (SMILES): C=C(F)CN(C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: VQHFZGHDNLRMRZ-SUMWQHHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.36, ALogP 1.62, HBA 4, HBD 1, PSA 64.79, QED 0.9
Compound (SMILES): C=CCN(CC(=C)F)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: OYNDMWYYCBLSSM-HNAYVOBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 346.4, ALogP 2.17, HBA 4, HBD 1, PSA 64.79, QED 0.77
Compound (SMILES): C#CCN(C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN)C1CC1
InChIKey: SHSUQLQDTJDCTQ-IFXJQAMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 1.3, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): C#CCN(CC1CC1)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: XKGBYDWMVKBQIC-OXJNMPFZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 1.55, HBA 4, HBD 1, PSA 64.79, QED 0.8
Compound (SMILES): C=CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1c1ccccc1
InChIKey: RTMQOOCMZQWPBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.46, ALogP 3.33, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): NCC1C(c2ccccc2)C1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: ZAKNFBUXJCNYEX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 368.48, ALogP 3.89, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1c1ccccc1
InChIKey: FOMBUMQDBKFBLB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.17, HBA 2, HBD 1, PSA 46.33, QED 0.89
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: MBOPPOJUEPKDPT-FYWRMAATSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 445.56, ALogP 4.85, HBA 5, HBD 3, PSA 83.48, QED 0.32
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: BPEMBGATMVJEHW-ACCUITESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.51, ALogP 4.07, HBA 5, HBD 3, PSA 83.48, QED 0.4
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WCIMPGNOMNOHJN-WYMLVPIESA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 431.54, ALogP 4.46, HBA 5, HBD 3, PSA 83.48, QED 0.36
Compound (SMILES): C#CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: HZHJKYFUXCEIEP-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 1.16, HBA 4, HBD 1, PSA 64.79, QED 0.83
Compound (SMILES): C=CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1(C)C
InChIKey: UZYRBFYXTKDZOC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.57, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): CC1(C)C(CN)C1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: RHHBTYFKWRRJPP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.13, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)C(CN)C1(C)C
InChIKey: NGJYHUYANNRTCI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 274.41, ALogP 2.41, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1(C)CN
InChIKey: CQJCAOGPWRQORA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): N#Cc1cnc2sc(-c3ccccc3)cc2c1Nc1ccc2[nH]ccc2c1
InChIKey: LBDSTAIEEDAXPE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Lyn
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 366.45, ALogP 6.06, HBA 4, HBD 2, PSA 64.5, QED 0.41
Compound (SMILES): NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IRDRWZMLBBBOJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 269.39, ALogP 3.26, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LFBAUYQQFKFFCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 325.5, ALogP 4.82, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: MTPGMAOIWNBPSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's assay
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 241.34, ALogP 2.48, HBA 3, HBD 2, PSA 50.94, QED 0.87
Compound (SMILES): NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: LUDRRADCGGTCHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 255.36, ALogP 2.87, HBA 3, HBD 2, PSA 50.94, QED 0.83
Compound (SMILES): CCN(CC1CC1)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: QNPLPYOQHFFYGC-HNAYVOBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 1.93, HBA 4, HBD 1, PSA 64.79, QED 0.87
Compound (SMILES): C=CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GNGXSMDBVKAQSC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.37, ALogP 1.94, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): NCC1CC1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: GAARSROYUMPZLY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 292.38, ALogP 2.49, HBA 2, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: GJJFMKBJSRMPLA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): C[n+]1cc(NC(=O)c2cccc(C(=O)Nc3cc4ccccc4[n+](C)c3)n2)cc2ccccc21
InChIKey: KPOOEJJPTYXNTN-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells in presence of primer (T2AG3)3 by primer extension assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 449.51, ALogP 3.54, HBA 3, HBD 2, PSA 78.85, QED 0.41
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCCC2)CN2CCC1CC2
InChIKey: XELSLLUJXUXNOB-JWQCQUIFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at muscarinic M3 receptor in carbachol-stimulated guinea pig trachea
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 381.56, ALogP 4.35, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCC2)CN2CCC1CC2
InChIKey: OIVUQKJVYIDTLN-DNQXCXABSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at muscarinic M3 receptor in carbachol-stimulated guinea pig trachea
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 367.53, ALogP 3.96, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC4(CCNCC4)c4ccccc43)c12
InChIKey: PXAOTHLXABAQIT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.4, ALogP 2.6, HBA 5, HBD 2, PSA 80.63, QED 0.72
Compound (SMILES): Nc1nc(-c2ccco2)c2sccc2n1
InChIKey: ARPSUXKIHNZLQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.25, ALogP 2.53, HBA 5, HBD 1, PSA 64.94, QED 0.68
Compound (SMILES): C[n+]1cc(NC(=O)c2ccc3ccc4ccc(C(=O)Nc5cc6ccccc6[n+](C)c5)nc4c3n2)cc2ccccc21
InChIKey: CTOLNXAGCUTHBW-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase expressed in HEK293T cells in presence of primer (T2AG3)3 by primer extension assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 550.62, ALogP 5.24, HBA 4, HBD 2, PSA 91.74, QED 0.23
Compound (SMILES): C=C(F)CN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: WYBWTBVGJJOVDM-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.39, ALogP 2.01, HBA 4, HBD 1, PSA 64.79, QED 0.86
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: HKERIGVYOINJIO-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 1.71, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): N#Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2c1
InChIKey: BWJOQFMMTKEZGA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.07, ALogP 3.7, HBA 2, HBD 2, PSA 81.32, QED 0.8
Compound (SMILES): OCCNc1nc(-c2nccs2)c2sccc2n1
InChIKey: CAQGMMDINLWTBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 2.22, HBA 7, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): OC[C@@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1
InChIKey: DFJYJKJUDWOECT-VIFPVBQESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human adenosine A2B receptor
Measurement: Ki = 2479 nM (pChEMBL 5.610000133514404)
Descriptors: MW 318.43, ALogP 2.78, HBA 7, HBD 1, PSA 62.14, QED 0.8
Compound (SMILES): OC[C@H]1CCCN1c1nc(-c2nccs2)c2sccc2n1
InChIKey: DFJYJKJUDWOECT-SECBINFHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.43, ALogP 2.78, HBA 7, HBD 1, PSA 62.14, QED 0.8
Compound (SMILES): c1csc(-c2nc(C3CC3)nc3ccsc23)n1
InChIKey: LPCQDRGHQVPEGR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human adenosine A2B receptor
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 259.36, ALogP 3.69, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: JDGVLPPKIZVIOR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 4.11, HBA 5, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): CCC(C)SSc1ncc[nH]1
InChIKey: BPBPYQWMFCTCNG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 188.32, ALogP 2.95, HBA 3, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): Cc1cc2cc(Nc3ncnn4cc(-c5nnc(C)o5)c(C(C)C)c34)cnc2[nH]1
InChIKey: OOQXPATWSOGSAV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 388.44, ALogP 4.14, HBA 8, HBD 2, PSA 109.82, QED 0.48
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)N[C@H]1CCOC1=O
InChIKey: NRIAMXCZWQOQQD-INIZCTEOSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Antagonist activity against LuxR mediated quorum sensing system in Vibrio fischeri ES114 expressing luxI assessed as decrease in luminescence intensity incubated for 4 to 8 hrs by bioluminescence analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 295.34, ALogP 2.33, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN
InChIKey: PAYGGRIFYBKVNJ-SUMWQHHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 1.54, HBA 4, HBD 1, PSA 64.79, QED 0.9
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2sccc2C1)c1ccc2c(c1)OCO2
InChIKey: DUNLKPYMIRLCRM-IFXJQAMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.28, HBA 5, HBD 1, PSA 64.79, QED 0.92
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc2C1)c1ccc2c(c1)OCO2
InChIKey: FYRQVFPRGMKFAC-LAUBAEHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.42, ALogP 2.22, HBA 4, HBD 1, PSA 64.79, QED 0.92
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)C1NCc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: JMLINUIVZHMJBT-GCZMORHFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 336.39, ALogP 2.05, HBA 5, HBD 2, PSA 73.58, QED 0.89
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc12
InChIKey: URNMUIDFWOJTPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes by luminescence based kinase assay
Measurement: Ki = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.43, ALogP 6.54, HBA 6, HBD 1, PSA 82.99, QED 0.22
Compound (SMILES): CCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-AWEZNQCLSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins
Measurement: IC50 = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: QKNOLJBQLJGNKI-LFUPQXEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC substrate incubated for 30 mins by fluorescence assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.62, ALogP 1.01, HBA 6, HBD 6, PSA 173.93, QED 0.27
Compound (SMILES): C[C@@H]1C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C/C=C\CCC(N)=O
InChIKey: CTSOUSRCWCZQCB-KSANXNSWSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 enzyme using Ac-LeuGlyLys(Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 485.59, ALogP 0.07, HBA 5, HBD 5, PSA 159.49, QED 0.35
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC1=O
InChIKey: RFGAANHNJBCQAS-LFUPQXEOSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 enzyme using Ac-LeuGlyLys(Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.64, ALogP 0.41, HBA 6, HBD 6, PSA 179.72, QED 0.27
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: QHBZVLDXKCSSNW-VQTJNVASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 489.59, ALogP 1.47, HBA 7, HBD 1, PSA 99.62, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)Cc1ccccc1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: LVQQMUZNNNCVGV-AREMUKBSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 549.69, ALogP 4.07, HBA 6, HBD 0, PSA 79.39, QED 0.38
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](C)NC1=O
InChIKey: VADNNPZELPREQB-GIORXHJXSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 enzyme using Ac-LeuGlyLys(Ac)-AMC as substrate after 15 to 30 mins
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.64, ALogP 0.71, HBA 5, HBD 5, PSA 159.49, QED 0.32
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)C(=O)Oc2ccc(O)cc2)cc1
InChIKey: IDSGPTAKWHAXDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR alpha in human HEK cells by transactivation assay
Measurement: EC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 502.52, ALogP 5.06, HBA 7, HBD 2, PSA 122.33, QED 0.31
Compound (SMILES): CC1CCC(C(C)C)C(O)C1
InChIKey: NOOLISFMXDJSKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Displacement of [3H]menthol from human TRPM8 K856A mutant expressed in HEK293 cell membranes by scintillation counting
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 156.27, ALogP 2.44, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: HXWCQEQIPYCSAM-QPPBQGQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 460.45, ALogP 5.3, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)c2cc1OC
InChIKey: NDECJXFIPXCRJU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged c-Met expressed in Sf9 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.54, ALogP 5.24, HBA 6, HBD 2, PSA 81.71, QED 0.34
Compound (SMILES): C[N+]1(C)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: OSKIBTUMPHFWJH-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 436.68, ALogP 5.05, HBA 1, HBD 1, PSA 20.23, QED 0.6
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
InChIKey: DYKWWNCEKVABFK-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 646.96, ALogP 8.13, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): CN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.Cl.Cl
InChIKey: BTQDJTLGMUWWAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 406.61, ALogP 4.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccc(O)cc4)oc3C)cc2)cc1
InChIKey: RIPSACORXYUVGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR gamma in human HEK cells by transactivation assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 532.55, ALogP 5.07, HBA 8, HBD 2, PSA 131.56, QED 0.27
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3CO)cc2)cc1
InChIKey: SZQYQVHETQTNHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR alpha in human HEK cells by transactivation assay
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 532.55, ALogP 4.55, HBA 8, HBD 2, PSA 131.56, QED 0.27
Compound (SMILES): CN(C(=O)Cc1cc2c(cc1S(=O)(=O)N(C)C)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: PUAPBDKIOINQTP-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 473.6, ALogP 2.5, HBA 6, HBD 0, PSA 79.39, QED 0.59
Compound (SMILES): COc1cccc2c1-c1ccc3[nH]c(=O)cc(C(F)(F)F)c3c1OC2
InChIKey: ZXSGLSUAYLGASU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.29, ALogP 4.11, HBA 3, HBD 1, PSA 51.32, QED 0.72
Compound (SMILES): CN(CCCN(C)CCCC(O)(c1ccccc1)c1ccccc1)CCCC(O)(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: WKQSRKXBSJVAPZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 550.79, ALogP 6.67, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CCC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIKey: RASOSRDDYBIKOY-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 580.86, ALogP 6.96, HBA 2, HBD 2, PSA 40.46, QED 0.14
Compound (SMILES): Cl.Cl.OC(CCCN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1)(c1ccccc1)c1ccccc1
InChIKey: VNPBUFXHTACLEO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 616.89, ALogP 7.84, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): CN(C(=O)Cc1ccc2c(c1)OCO2)[C@H](CN1CCCC1)c1ccccc1
InChIKey: WZXRZUIDXQFXGL-LJQANCHMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 366.46, ALogP 3.25, HBA 4, HBD 0, PSA 42.01, QED 0.79
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: OYKLNAZLUWSWNL-XZOQPEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 547.67, ALogP 1.53, HBA 8, HBD 1, PSA 108.85, QED 0.48
Compound (SMILES): O=c1cc(C(F)(F)F)c2c3c(ccc2[nH]1)-c1ccccc1CO3
InChIKey: HRNRRPMOOJUJLK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity at androgen receptor in human Saos2 cells assessed as IL6 repression
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 317.27, ALogP 4.11, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): C[N+](C)(CCCC(O)(c1ccccc1)c1ccccc1)CC[N+](C)(C)CCCC(O)(c1ccccc1)c1ccccc1.[I-].[I-]
InChIKey: ILZXXCKEBBEGOP-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 566.83, ALogP 6.57, HBA 2, HBD 2, PSA 40.46, QED 0.16
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN
InChIKey: NYOJDMQJBPXCHG-GXTWGEPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from rat synaptosomal SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 264.39, ALogP 2, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc3ccccc3c2)CC1
InChIKey: BKPWIYNAJFNIBS-DSPMFFIESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity to human MC5R
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 574.21, ALogP 7.3, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1
InChIKey: MHDIFNKJRAOXQS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.91, ALogP 2.73, HBA 7, HBD 1, PSA 87.39, QED 0.58
Compound (SMILES): O=C(O)CN(Cc1ccc(OCCc2nc(-c3ccccc3)oc2CO)cc1)C(=O)Oc1ccc(O)cc1
InChIKey: YIRXLRFQQYZVHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR alpha in human HEK cells by transactivation assay
Measurement: EC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 518.52, ALogP 4.25, HBA 8, HBD 3, PSA 142.56, QED 0.27
Compound (SMILES): CN(C)Cc1c[nH]c2ccccc12
InChIKey: OCDGBSUVYYVKQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 174.25, ALogP 2.23, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(O)cc2)cc1
InChIKey: GQHGGKPOZFTGOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR gamma in human HEK cells by transactivation assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.32, ALogP 2.49, HBA 5, HBD 2, PSA 96.3, QED 0.84
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: NMAGBJWNYCHJFX-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 531.68, ALogP 2.56, HBA 7, HBD 0, PSA 88.62, QED 0.47
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
InChIKey: HYJLRKAZCMRYMO-BJKOFHAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 560.72, ALogP 1.45, HBA 8, HBD 1, PSA 102.86, QED 0.47
Compound (SMILES): O=c1cc(C(F)(F)F)c2c(ccc3c2oc(=O)c2cccc(O)c23)[nH]1
InChIKey: XVWCOCGJNXDKDL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.25, ALogP 3.51, HBA 4, HBD 2, PSA 83.3, QED 0.38
Compound (SMILES): COc1cccc2c(=O)oc3c(ccc4[nH]c(=O)cc(C(F)(F)F)c43)c12
InChIKey: CQEVMEWKXDDUBJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor african green monkey CV1 cells by cotransfection assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.28, ALogP 3.82, HBA 4, HBD 1, PSA 72.3, QED 0.41
Compound (SMILES): COC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: TZIQLHQYLQKNJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(c2ccccc2)CC1.[I-]
InChIKey: FJJZUKMINKWTNH-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 401.57, ALogP 4.67, HBA 2, HBD 1, PSA 23.47, QED 0.58
Compound (SMILES): C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: XENYNIAITLJGFI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 549.78, ALogP 6.18, HBA 3, HBD 2, PSA 43.7, QED 0.21
Compound (SMILES): N#CCn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: VLSSJQHKVDZXCA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): COC(=O)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MRYOISZWSFNWSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.67
Compound (SMILES): CC[C@H](NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)[C@H]2CN(C(C)(C)C)C[C@@H]2c2ccc(C(F)(F)F)cc2)CC1
InChIKey: PNFDTYPRKXTXAO-ULNSLHSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70596
Assay: Binding affinity to rat MC4R
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 592.15, ALogP 7.17, HBA 3, HBD 1, PSA 52.65, QED 0.39
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCONC(=N)N)c2=O)c1
InChIKey: GHCPCZIUEYRYJT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 436.49, ALogP -0.2, HBA 7, HBD 5, PSA 168.4, QED 0.16
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
InChIKey: IHVHGNZAYFNZSU-XMMPIXPASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 544.72, ALogP 2.48, HBA 7, HBD 0, PSA 82.63, QED 0.45
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC
InChIKey: ODUGRXFIDSZPEX-XZOQPEGZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 531.68, ALogP 2.3, HBA 7, HBD 1, PSA 99.62, QED 0.5
Compound (SMILES): COc1cc(CC(=O)N(C)[C@H](CN2CCCC2)c2ccccc2)c(S(=O)(=O)N2CCCC2)cc1OC
InChIKey: UVLQHEVXPSMZAK-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 515.68, ALogP 3.33, HBA 6, HBD 0, PSA 79.39, QED 0.48
Compound (SMILES): N#CCn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RHCDXSQDZPNQNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.34, ALogP 1.79, HBA 6, HBD 1, PSA 96.49, QED 0.77
Compound (SMILES): C[N+]1(C)CCN(CCCC(O)(c2ccccc2)c2ccccc2)CC1.[I-]
InChIKey: VSOBLNMIFPVGOT-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expressed in CHO-K1 cells
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 339.5, ALogP 3.09, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CC(C)Cn1nnnc1CNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LRNPKCMRIWOTBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(C)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: ZSNHUVQELCJKAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.93, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(=O)Cn1nnc(CNC(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: YZPUPTZNEATUKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in COS cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.37, ALogP 1.86, HBA 6, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(Cc1csc2ccc(Cl)cc12)N1CCC[C@H](c2ccccc2)[C@@H]1CN1CCCC1
InChIKey: QHWIORVFWIPRAT-VWNXMTODSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human urotensin 2 receptor
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 453.05, ALogP 5.97, HBA 3, HBD 0, PSA 23.55, QED 0.48