lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: GPCRScan assay: inhibition of M3
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: GPCRScan assay: inhibition of M3
Measurement: Ki = 1893.56 nM (pChEMBL 5.71999979019165)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 > 14260 nM (pChEMBL 4.8460001945495605)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: GPCRScan assay: inhibition of M4
Measurement: Ki = 631.53 nM (pChEMBL 6.199999809265137)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: GPCRScan assay: inhibition of M3
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 35749 nM (pChEMBL 4.449999809265137)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: GPCRScan assay: inhibition of M4
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: GPCRScan assay: inhibition of M4
Measurement: Ki = 893.72 nM (pChEMBL 6.050000190734863)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease D30N
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2A adrenergic receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35877 nM (pChEMBL 4.445000171661377)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: GPCRScan assay: inhibition of M5
Measurement: Ki = 567.76 nM (pChEMBL 6.25)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: GPCRScan assay: inhibition of M4
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease I50V
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2B adrenergic receptor
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 14690 nM (pChEMBL 4.829999923706055)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: GPCRScan assay: inhibition of M5
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1142.33 nM (pChEMBL 5.940000057220459)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease V82A
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 > 35877 nM (pChEMBL 4.445000171661377)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 866.55 nM (pChEMBL 6.059999942779541)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): O=C1NCCCC1N1Cc2cc(C3CCN(C(=O)CCCCCN4CCC(c5ccc(Oc6nn7cnnc7c7c6CCCC7)cc5)CC4)CC3)ccc2C1=O
InChIKey: LMHDKCMDVMZRMD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 758.97, ALogP 6.18, HBA 9, HBD 1, PSA 125.27, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease I84V
Measurement: Ki = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCN5CCC(c6ccc(Oc7nn8cnnc8c8c7CCCC8)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIKey: HLNCBKSDCCIOPT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 772.95, ALogP 5.7, HBA 10, HBD 1, PSA 142.34, QED 0.15
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease L90M
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1B adrenergic receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.739 nM (pChEMBL 9.130000114440918)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1D adrenergic receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2A adrenergic receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1-dependent accumulation of calcein-AM expressed in MDCK2 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2B adrenergic receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): O.O=C([O-])c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: IVKWXPBUMQZFCW-UHFFFAOYSA-L
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 His tagged NS2B (48 to 95 residues)/NS3 (1 to 185 residues) protein protein interaction
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 835.89, ALogP 6.39, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Ability to displace [3H]rauwolscine from cloned human Alpha-2C adrenergic receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild-type HIV1 BH10 protease expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease D30N/N88D mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease M46I/A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease A71V/V82T/I84V mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Inhibition of [3H]prazosin binding to human Alpha-1D adrenergic receptor expressed in CHO cells
Measurement: Ki = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease V32I/I47A mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A adrenergic receptor
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease L10I/I15V/E35D/N37S/R41K/I62V/L63P/A71V/G73S/L90M mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B adrenergic receptor
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease L10I/L24I/L33F/M46L/I54V/L63P/A71V/V82A/I84V mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine to CHO cells expressing the human Alpha-2C adrenergic receptor
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease L10F/L19I/K20R/L33F/E35D/M36I/R41K/F53L/I54V/L63P/H69K/A71V/T74P/I84V/L89M/L90M/I93L mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of [3H]nitrendipine binding to membrane homogenates of of rat cardiac muscle.
Measurement: Ki = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human Alpha-2a adrenergic receptor
Measurement: Ki = 2417 nM (pChEMBL 5.619999885559082)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone hydroxylation
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human Alpha-2b adrenergic receptor
Measurement: Ki = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2c adrenergic receptor
Measurement: Ki = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated [14]-metformin uptake expressed in polarized MDCK2 cells after 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Binding affinity against rat L-type calcium channel
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated [14]-metformin uptake expressed in HEK293 cells after 1.5 mins by scintillation counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K-mediated ASP+ uptake expressed in HEK293 cells up to 500 uM after 1.5 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: MXELDPKESKXREN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV protease expressed in inclusion bodies of Escherichia coli BL21 (DE3)
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: IC50 = 5101 nM (pChEMBL 5.289999961853027)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2)
Measurement: IC50 = 1851 nM (pChEMBL 5.730000019073486)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV K-60C mutant strain
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease of HIV V-18C mutant strain
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against wild type HIV-1 protease
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against mutant HIV-1 (A-44)protease
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for potential potency against PI-resistant HIV virus by A-44 mutant enzyme variant
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: In vitro inhibition of Cytochrome P450 2D6
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease enzyme.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HIV-2 protease enzyme.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of cytochrome P450 3A4
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in PBMC cells infected with HIV-1 237288 strain
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells infected with HIV-1 237288 strain
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
InChIKey: XTYSXGHMTNTKFH-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of Human Immunodeficiency virus-1 protease
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26