lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: QMTWRDGSYLQRRX-IARZGTGTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): S=C(NCCCn1ccnc1)NC1CCCCC1
InChIKey: WIIHBWBHMLCVSF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.41, ALogP 2.07, HBA 3, HBD 2, PSA 41.88, QED 0.63
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CC(O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CCC)C(=O)N(C)[C@@H](CO)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: UVAZRAAUMKLNAN-INJCWPFZSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Mus musculus
UniProt: P04351
Assay: The compound was evaluated in vitro for the immunosuppressive activity in interleukin-2 by interleukin-2 reporter gene assay (IL2-RGA)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1246.69
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccccc1
InChIKey: UAEKGLDRKWKCRJ-NSVAZKTRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 611.54, ALogP 3.37, HBA 6, HBD 4, PSA 129.65, QED 0.22
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCS(=O)(=O)O)cc1
InChIKey: ATISRFOLHJLTMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.54, ALogP 4.13, HBA 3, HBD 2, PSA 80.39, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CC(=O)O)cc1
InChIKey: UDEAYIGFOWYIGY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.46, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCC(=O)O)cc1
InChIKey: UUODWPRHRNIITI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 4 expressed on CHO cell membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.49, ALogP 4.71, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: KWEQEHOPDHARIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.51, ALogP 5.47, HBA 3, HBD 0, PSA 56.46, QED 0.66
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIKey: VPOTWSUIDKEOHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 268.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 460.62, ALogP 6.55, HBA 4, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
InChIKey: YVXJTOJAKZGMGP-KLJDGLGGSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 603.56, ALogP 3.5, HBA 6, HBD 4, PSA 129.65, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
InChIKey: JVFUMKPBUZXHML-YCVJPRETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 640.58, ALogP 3.28, HBA 7, HBD 5, PSA 141.68, QED 0.15
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@@H]1C(=O)N[C@H](CCCO)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: LMYSMWRGUZMLGF-MZZDGGEQSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Mus musculus
UniProt: P04351
Assay: The compound was evaluated in vitro for the immunosuppressive activity in interleukin-2 by interleukin-2 reporter gene assay (IL2-RGA)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1232.66
Compound (SMILES): COc1cc(N)c2oc(-c3cccc(N)c3)cc(=O)c2c1
InChIKey: GIVJZBUZAPENGW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 2, PSA 91.48, QED 0.7
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIKey: ZYIMYAJZHPOFQU-IVMMDQJWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 320.39, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCc2ccccc21)NO
InChIKey: LGRKPVBTQGGKSY-CRAIPNDOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 2.25, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(C#N)cc1
InChIKey: IHPVIBYQMOQUGA-YCVJPRETSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 636.55, ALogP 3.24, HBA 7, HBD 4, PSA 153.44, QED 0.21
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: GNYSGPZMUULBMF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards Corticotropin releasing factor receptor 1 was measured through displacement of [125I]sauvagine expressed in HEK293 cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 403.36, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
InChIKey: DZIVFTSZIVQCKX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid kappa receptor using [3H]U-69593 as radioligand
Measurement: Ki = 3284 nM (pChEMBL 5.480000019073486)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Cc1c(O)c(=O)ccn1-c1ccccc1
InChIKey: BNXSABDYGOUQQI-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 201.22, ALogP 1.85, HBA 3, HBD 1, PSA 42.23, QED 0.76
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: The compound was tested for binding affinity against human Dopamine receptor D1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZYIMYAJZHPOFQU-XPKDYRNWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 320.39, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)c1
InChIKey: UVKYOKLNBSINDL-XEVVZDEMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 655.59, ALogP 3.42, HBA 7, HBD 4, PSA 138.88, QED 0.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)CC(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: AJZIHCQRSOZQBX-XRPWQCROSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 709.68, ALogP 3.94, HBA 6, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): Clc1ccc(N2CCNCC2)cc1
InChIKey: UNEIHNMKASENIG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Binding affinity towards Beta-2 adrenergic receptor by displacing [3H]dihydroalprenolol, in partially purified membrane fractions from canine lung tissue in the presence of 0.1 uM metoprolol
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Clc1cccc(N2CCN(CCCc3ccccc3)CC2)c1
InChIKey: LJDXYTBGUJEQSY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): COc1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: VUKNURXXGDIFMO-ZTNFWEORSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.43, ALogP 1.52, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCOCC3)CCCCNC(=O)OCCC[C@@H]2C(=O)NO)cc1
InChIKey: KNGLZBYFVBOFMQ-IARZGTGTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 715.83, ALogP 1.19, HBA 10, HBD 5, PSA 209.54, QED 0.19
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: USDVPRSOSNTZAZ-IARZGTGTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 706.62, ALogP 3.09, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CCCCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: GFRGGNGHBUJYSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 361.53, ALogP 7.36, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccccc1-3
InChIKey: XINDXFULSUFSOD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 291.39, ALogP 5.41, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccc(O)cc1
InChIKey: CHAFUQVXOKHDCA-APWZRJJASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 429.47, ALogP 0.93, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: ZSGAOIDLHPQPEQ-SUFMYBPMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 695.66, ALogP 3.55, HBA 6, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)C(N)=O
InChIKey: BTVFEHHDPWMSER-OBAATPRFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 659.5, ALogP 2.45, HBA 6, HBD 5, PSA 159.85, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc(Cl)c(Cl)c1)C(N)=O
InChIKey: KICXDAGYBNTTQH-GRYKHCQJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 1807 nM (pChEMBL 5.739999771118164)
Descriptors: MW 674.42, ALogP 3.34, HBA 6, HBD 5, PSA 159.85, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
InChIKey: JSYKJQOVAIGFCW-XEVVZDEMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 639.59, ALogP 3.8, HBA 6, HBD 4, PSA 129.65, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: XGZBIERDMXKMPF-PKQHSRECSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 626.76, ALogP 0.81, HBA 8, HBD 6, PSA 201.84, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: HAHQMOHZXMDXSL-PPMAGOSRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 610.76, ALogP 1.23, HBA 7, HBD 6, PSA 192.61, QED 0.16
Compound (SMILES): Cc1ccccc1CN(C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: AOXWFPMGOREYLC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 472.64, ALogP 3.95, HBA 6, HBD 2, PSA 73.21, QED 0.39
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSc1ccccc1Br)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ONKQNWHNBOMBCR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 777.68, ALogP 6.62, HBA 6, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CC(=O)Nc1ccc(CNCC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: QHSQQOSVPLHIRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.64, ALogP 3.26, HBA 7, HBD 4, PSA 111.1, QED 0.27
Compound (SMILES): Nc1cccc(-c2cc(=O)c3c(N)c(O)c(N)cc3o2)c1
InChIKey: HEQIBPLIDSTDLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of in vitro protein-tyrosine kinase activity of p60v-src enzyme in presence of 5 uM ATP.
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 283.29, ALogP 1.91, HBA 6, HBD 4, PSA 128.5, QED 0.4
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
InChIKey: WDZSPNFWRVITEJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity against Dopamine transporter in LLC-PK1 cell membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.3, ALogP 4, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Clc1ccc(N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NAFPAUNPTMADIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): OC1(CNCc2ccccn2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: PUWRXPQTSPCWGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.57, ALogP 2.69, HBA 7, HBD 3, PSA 94.89, QED 0.37
Compound (SMILES): COc1ccccc1SCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
InChIKey: QXHNYZQKWOKULQ-FVHDNLHISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 705.65, ALogP 1.57, HBA 8, HBD 6, PSA 201.84, QED 0.13
Compound (SMILES): CCCCC1NC(=O)C2(CCCC2)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ILERVMNMFVURPH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one assay
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.53, ALogP 4.81, HBA 3, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OFYWYKMCRWMPPQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin II receptor type 1 in membrane fractions of bovine adrenal cortex
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 416.49, ALogP 3.99, HBA 6, HBD 2, PSA 109.58, QED 0.45
Compound (SMILES): CN(CC1CC1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: NCNIPOTXQREMHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.58, ALogP 2.85, HBA 6, HBD 2, PSA 73.21, QED 0.55
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: LYOALEBGXHPTDB-LSQMVHIFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 577.52, ALogP 2.97, HBA 6, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: FQJFTSMSJXOYME-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.39, ALogP 4.14, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)Cc1cccs1)C(N)=O
InChIKey: FIVRWDQFTCJMDY-ZMVGRULKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 625.59, ALogP 2.03, HBA 7, HBD 5, PSA 159.85, QED 0.19
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)SCCS3)ccc21
InChIKey: NWFLPURWUQNLIV-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.62, ALogP 6.41, HBA 3, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): O=C(C[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: PUKQZUALFZRFQE-KKVAFCGZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 398.42, ALogP 1.24, HBA 6, HBD 4, PSA 117.12, QED 0.43
Compound (SMILES): Cc1ncc2c(n1)C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2
InChIKey: OCIKRCLBDNYUFW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human opioid Kappa receptor transfected into Chinese hamster ovary (CHO) cells using [3H]U-69593 as radioligand.
Measurement: Ki = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 351.41, ALogP 1.41, HBA 6, HBD 2, PSA 78.71, QED 0.75
Compound (SMILES): CCCCC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KJSHBZLXBZYVMR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 367.92, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CN(CC1CCCCC1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: RJAHYDKBYWQINJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 464.66, ALogP 4.02, HBA 6, HBD 2, PSA 73.21, QED 0.5
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CVYMNORESIPOLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 621.92, ALogP 6.19, HBA 7, HBD 3, PSA 106.83, QED 0.12
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(O)ncc2CC3(O)C1C5
InChIKey: LCNCABZWEXDLGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human opioid Kappa receptor transfected into Chinese hamster ovary (CHO) cells using [3H]U-69593 as radioligand.
Measurement: Ki = 12.29 nM (pChEMBL 7.909999847412109)
Descriptors: MW 353.38, ALogP 0.81, HBA 7, HBD 3, PSA 98.94, QED 0.64
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(-c4ccccc4)ncc2CC3(O)C1C5
InChIKey: XUUWKSLSKQMXRE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human opioid Kappa receptor transfected into Chinese hamster ovary (CHO) cells using [3H]U-69593 as radioligand.
Measurement: Ki = 45.01 nM (pChEMBL 7.349999904632568)
Descriptors: MW 413.48, ALogP 2.77, HBA 6, HBD 2, PSA 78.71, QED 0.64
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: QBIRETGBCIAZCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Tested for affinity constant against M1 muscarinic receptor in rat cortex using [3H]pirenzepine
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 873.16, ALogP 8.14, HBA 10, HBD 4, PSA 155.14, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H]1Cc2ccccc2N1)C(N)=O
InChIKey: BTSSBMGYUFYJPI-UXXDJHJKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 646.58, ALogP 1.76, HBA 7, HBD 6, PSA 171.88, QED 0.17
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1
InChIKey: ZNXOKLWCOWOECF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aortic membrane from endothelial cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.55, ALogP 3.75, HBA 8, HBD 2, PSA 119.87, QED 0.48
Compound (SMILES): Cn1c(=O)c2nc(CCCC(=O)O)[nH]c2n(C)c1=S
InChIKey: HAHTZBMNUQFBCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA
Measurement: Ki = 9360 nM (pChEMBL 5.03000020980835)
Descriptors: MW 282.33, ALogP 0.74, HBA 6, HBD 2, PSA 92.91, QED 0.81
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(F)cc1-3
InChIKey: UAXYYPCBGHLJKQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 309.38, ALogP 5.55, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(CCCCCl)Oc1ccccc1-3
InChIKey: YRVFOAARONPYKD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 367.92, ALogP 6.8, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC(CC(=O)O)C(=O)CCCCCc1ccccc1)C(C)C
InChIKey: BAHXAEZPSDVZAI-SWWGMKGKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Compound was evaluated for the inhibitory activity against caspase-1
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 638.76, ALogP 2.42, HBA 7, HBD 6, PSA 191, QED 0.13
Compound (SMILES): COc1cccc(CCNC(=O)C[C@H](O)[C@H](COCc2ccc(Br)cc2)NC(=O)c2c(F)cc(F)cc2F)c1
InChIKey: BQCVUFHAOOJMIL-DQEYMECFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki > 5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 609.44, ALogP 4.3, HBA 5, HBD 3, PSA 96.89, QED 0.27
Compound (SMILES): CC1(C)CCCN(CC2(O)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)C1
InChIKey: MAVFEMPEBAOCIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 450.63, ALogP 3.63, HBA 6, HBD 2, PSA 73.21, QED 0.58
Compound (SMILES): CC(C)CN(C)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: CNOXRKDTXMZWLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 424.59, ALogP 3.1, HBA 6, HBD 2, PSA 73.21, QED 0.55
Compound (SMILES): OC1(CNCc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: XYDQALICSDUWGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 444.58, ALogP 3.3, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: XYYYFJUWDFFJAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human serum AChE by Ellman colorimetric assay
Measurement: IC50 = 240.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.54, ALogP 5.38, HBA 4, HBD 0, PSA 58.97, QED 0.57
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc23)cc1.O=C(O)/C=C/C(=O)O
InChIKey: RFZPYUJPWREFIL-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 20340 nM (pChEMBL 4.690000057220459)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCc1ccccc1OC
InChIKey: HXDUHTQOUIWFQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against muscarinic receptors was assed by antagonism of carbachol induced inhibition of electrically stimulated guinea pig atria
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 610.97, ALogP 7.91, HBA 6, HBD 2, PSA 49, QED 0.09
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Affinity constant measured against M1 muscarinic receptor in rat cortex
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1124.4
Compound (SMILES): CN(Cc1ccccc1)CC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GFDGYIWBCUJICP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 458.61, ALogP 3.64, HBA 6, HBD 2, PSA 73.21, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCC1(O)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: SUWITNHRFXJPIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist-induced [35S]-GTP gamma-S binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: ED50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 454.58, ALogP 3.03, HBA 7, HBD 3, PSA 108.3, QED 0.51
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: WKVCSBFSDHYNAG-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 456.43, ALogP 6.06, HBA 4, HBD 0, PSA 30.29, QED 0.26
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2Cc2ccccc2)cc1
InChIKey: AKPSJDJJPBXDJU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 overexpressed in CHO-K1 cells in presence of 10 nM [Val5-angiotensin II measured after 90 mins by HTRF based IP-one assay
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.53, ALogP 5.35, HBA 3, HBD 1, PSA 69.97, QED 0.56
Compound (SMILES): O=C(C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1c(F)cc(F)cc1F)NC1CCCCC1
InChIKey: HNRLJKSYVDQMAQ-VXKWHMMOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki > 5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 557.41, ALogP 4.38, HBA 4, HBD 3, PSA 87.66, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: YAWNVAQKVARTGQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells
Measurement: IC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 614.52, ALogP 4.53, HBA 9, HBD 2, PSA 136.42, QED 0.23
Compound (SMILES): COCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
InChIKey: XMJPTXATQLUYFX-LSQMVHIFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 593.52, ALogP 2.2, HBA 7, HBD 4, PSA 138.88, QED 0.22
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: XCYAYLWZCRGKDS-WLHGVMLRSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: XCDYCRJUBJSYLD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed on CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 598.52, ALogP 5.56, HBA 8, HBD 1, PSA 116.19, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
InChIKey: WNLPVNSWPNRWQU-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Ability to displace [3H]QNB from HM2 receptor binding to acetylcholine was evaluated by ligand inhibition assay
Measurement: Ki = 0.07586 nM (pChEMBL 10.119999885559082)
Descriptors: MW 462.63, ALogP 4.02, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3c(F)cccc3F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: NMVSNTFENGJBJY-XFAFFCHDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 673.71, ALogP 2.06, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
InChIKey: LACTUOLELFMBLS-LHEWISCISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Ability to displace [3H]QNB from HM1 receptor binding to acetylcholine was evaluated by ligand inhibition assay
Measurement: Ki = 0.01288 nM (pChEMBL 10.890000343322754)
Descriptors: MW 701.05, ALogP 10.06, HBA 6, HBD 2, PSA 110.8, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Reversible inhibition of human erythrocyte derived 20S proteasome subunit beta5 after 30 mins by fluorogenic assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.25
Compound (SMILES): COC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ROSXUCQGEAYHMH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.39, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): CCCCC1Oc2cc(F)ccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KTYXHEXVPYONGV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.47, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
InChIKey: MWKOOGAFELWOCD-FKBYEOEOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like proteasome activity of human 20S proteasome
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 491.44
Compound (SMILES): CCCCC1Oc2ccc(OC)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NBYXOMZEWLMKJB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 363.5, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ACXANRVNFDEJLV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 333.48, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(CCC(C)C)Oc1ccccc1-3
InChIKey: NVTFLQJKFXTAOZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 347.5, ALogP 6.83, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: AACVSEPXXNRBIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 341.84, ALogP 5.65, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): COC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: OJNSFFIREDVKLU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 325.38, ALogP 5.14, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCCCC1Oc2ccc(C)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: YKQNBGVCIMLMLA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 347.5, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)c1ccc2c(c1)OCO2)C(N)=O
InChIKey: XVCCDQIRXNWJTO-ZMVGRULKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: In vitro inhibition of human liver cathepsin D.
Measurement: Ki > 5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 649.54, ALogP 1.76, HBA 8, HBD 5, PSA 178.31, QED 0.19
Compound (SMILES): CCCCC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HKKAPCOJXICOAX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 351.47, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1cccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
InChIKey: ZFCJDZRVAOLEGY-ZTNFWEORSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 384.43, ALogP 1.52, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CCCOC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: PDCKFSAAPNNPMC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 353.44, ALogP 5.92, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCCOC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: PJEFWRFWSGVMAK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 335.45, ALogP 5.78, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: FQRGCXYNQQKTLK-ARNLJNQMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 649.67, ALogP 2.69, HBA 7, HBD 6, PSA 174.96, QED 0.2
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: Ki = 1867 nM (pChEMBL 5.730000019073486)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: XZYQBYQGHHGXBC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 210.24, ALogP 3.08, HBA 3, HBD 1, PSA 52.05, QED 0.63
Compound (SMILES): OCCOCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: SPARNWYFZQKTHR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter (NET) of rat brain
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 417.5, ALogP 4.08, HBA 4, HBD 1, PSA 41.93, QED 0.62