lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: LCZKBGIGJPKGQW-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): N#Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: LDWPOKRYKSONRV-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): N/C(=N/O)c1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: BRFWSJMNTHJXBN-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 247.3, ALogP -0.03, HBA 5, HBD 3, PSA 86.77, QED 0.3
Compound (SMILES): c1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: YKOUMOZMCMIKMG-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): NC(=O)c1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): COc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: IQCDZVRYLPBQRD-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): c1ncc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: XJFDNBHNRYAQBA-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): c1ncc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@H]3CN[C@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 78.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(NCCc3ccc(O)cc3)ccc(NCCc3ccc(O)cc3)c21
InChIKey: UUJHFIBEJJLZBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 4645.1 nM (pChEMBL 5.329999923706055)
Descriptors: MW 478.55, ALogP 5.18, HBA 6, HBD 4, PSA 98.66, QED 0.25
Compound (SMILES): Cc1cn(CCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: SLJLMYFAIDHROH-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 454.57, ALogP 5.02, HBA 4, HBD 1, PSA 64.09, QED 0.27
Compound (SMILES): Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: POQKPOUSJVGFHD-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 468.6, ALogP 5.41, HBA 4, HBD 1, PSA 64.09, QED 0.24
Compound (SMILES): Cc1cn(CCCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: MYFJLJCVSVNEDV-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 482.62, ALogP 5.8, HBA 4, HBD 1, PSA 64.09, QED 0.2
Compound (SMILES): Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: XTVPTIAFWYQSSW-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 456.54, ALogP 3.87, HBA 5, HBD 1, PSA 73.32, QED 0.29
Compound (SMILES): Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: GIJJDOJZHPGHJQ-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 503.04, ALogP 6.07, HBA 4, HBD 1, PSA 64.09, QED 0.2
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: JQXXHWHPUNPDRT-WLSIYKJHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 822.95, ALogP 4.34, HBA 15, HBD 6, PSA 220.15, QED 0.11
Compound (SMILES): Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
InChIKey: KFFXNJCFHDAUNV-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 469.59, ALogP 4.81, HBA 5, HBD 1, PSA 76.98, QED 0.32
Compound (SMILES): Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2cc[n+](C)cc2)c(=O)[nH]c1=O.[I-]
InChIKey: AMVWVJCOVOKTRR-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 484.62, ALogP 4.24, HBA 4, HBD 1, PSA 67.97, QED 0.26
Compound (SMILES): C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey: XDAOLTSRNUSPPH-XMMPIXPASA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.49, ALogP 4.97, HBA 9, HBD 0, PSA 101.12, QED 0.3
Compound (SMILES): Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: YEMQPAHBMSLZJE-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 490.99, ALogP 4.52, HBA 5, HBD 1, PSA 73.32, QED 0.26
Compound (SMILES): Cc1cn(CCOCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
InChIKey: FALXHDVQJVMXGK-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 457.53, ALogP 3.27, HBA 6, HBD 1, PSA 86.21, QED 0.37
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIKey: REWNSLVXVLBEQF-HJWRWDBZSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 472.97, ALogP 5.06, HBA 4, HBD 1, PSA 64.09, QED 0.29
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O
InChIKey: FVXBVGUSRQAIDN-HJWRWDBZSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.52, ALogP 3.8, HBA 5, HBD 1, PSA 76.98, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(C(OCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: RGICYNKHSDSDTE-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 525.65, ALogP 4.77, HBA 5, HBD 2, PSA 93.19, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(C(OC/C=C\Cn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: UOCXTBVLUKRGQL-KTKRTIGZSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 495.58, ALogP 3.77, HBA 5, HBD 2, PSA 93.19, QED 0.27
Compound (SMILES): Cc1cn(CCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: DXTYLRAYPFWVTI-UHFFFAOYSA-N
Target: Deoxynucleoside kinase (SINGLE PROTEIN), Drosophila melanogaster
UniProt: Q9XZT6
Assay: Inhibition of [3H]methyl dThd phosphorylation by Drosophila melanogaster dNK
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 426.52, ALogP 4.24, HBA 4, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(OC)cc1)CCCC3
InChIKey: ZNRGREFWBCWZAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 393.49, ALogP 3.95, HBA 6, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: UIAGMCDKSXEBJQ-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 418.45, ALogP 2.97, HBA 8, HBD 1, PSA 117, QED 0.3
Compound (SMILES): Brc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: NKFQCNHWLDEUIY-KWQFWETISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 268.16, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): Clc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: PDNPYVGEHRTDKO-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): COc1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: AKHVAZATPKHABW-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cncc(N2CC[C@H]3CN[C@H]3C2)c1
InChIKey: INBUOVBAKJOFAC-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 233.32, ALogP 1.28, HBA 4, HBD 1, PSA 37.39, QED 0.85
Compound (SMILES): Clc1ccc(N2C[C@@H]3CCNC[C@@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: QIEQHELVMOSWLZ-YSSFQJQWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 627.6, ALogP 2.8, HBA 7, HBD 7, PSA 191.19, QED 0.07
Compound (SMILES): Brc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: VBSTVVDALUYNRL-XVKPBYJWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 347.05, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): Cc1cncc(N2CC[C@@H]3CN[C@@H]3C2)c1
InChIKey: VRIYWCYUXQMBTC-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 203.29, ALogP 1.19, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC[C@H]3CN[C@H]3C2)cn1
InChIKey: OBAMBLJKDDEQNH-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 234.26, ALogP 0.79, HBA 5, HBD 1, PSA 71.3, QED 0.6
Compound (SMILES): Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1)C(C)C
InChIKey: RLDZHJFLIIOAIL-FKBYEOEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 586.76, ALogP 2.13, HBA 7, HBD 7, PSA 191.19, QED 0.07
Compound (SMILES): Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: NYHCAFZZTFTEHK-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: FJKQHBMPUUMOOC-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): COc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-WPRPVWTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIKey: JKPOACVGQYPLBU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.43, ALogP 5.11, HBA 3, HBD 1, PSA 42.23, QED 0.58
Compound (SMILES): Cc1ccc(O)c(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1
InChIKey: VGCGSAUUQCQDAY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.44, ALogP 4.68, HBA 4, HBD 2, PSA 62.46, QED 0.63
Compound (SMILES): CC(/C=N/NC(=N)N)=N\NC(=N)N
InChIKey: MXWHMTNPTTVWDM-NXOFHUPFSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P36633
Assay: In vitro inhibition of Diamine oxidase (DAO) from rat small intestine.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 184.21, ALogP -1.69, HBA 4, HBD 6, PSA 148.52, QED 0.18
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIKey: PVYTWCNJUWKUOG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.43, ALogP 4.81, HBA 4, HBD 1, PSA 51.46, QED 0.56
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-CXSFZGCWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): COc1ccc(C)c(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1
InChIKey: NZKHJRBHEWBIFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 433.47, ALogP 4.98, HBA 4, HBD 1, PSA 51.46, QED 0.6
Compound (SMILES): Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1
InChIKey: IRSCQMHQWWYFCW-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 255.23, ALogP -1.97, HBA 8, HBD 4, PSA 139.28, QED 0.49
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cc(F)ccc1O
InChIKey: DOSZIFWFKFJGQL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 423.41, ALogP 4.51, HBA 4, HBD 2, PSA 62.46, QED 0.59
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cccc4c3OCC4)C(F)(F)F)cc12
InChIKey: VRZVKIJRJRBQJT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.45, ALogP 4.03, HBA 6, HBD 2, PSA 101.66, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(=O)onc(C)c2c1)C(F)(F)F
InChIKey: GIBZLWRPPUSMTC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to human recombinant mineralocorticoid receptor expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 482.43, ALogP 4.24, HBA 6, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(c6ccccc6)CC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: HBMCAYMASSWIBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 614.53, ALogP 7.76, HBA 8, HBD 1, PSA 86.79, QED 0.19
Compound (SMILES): Cc1ccc(O)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIKey: NECATTFIGHYGNH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 419.44, ALogP 4.68, HBA 4, HBD 2, PSA 62.46, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@@H](C)C(=O)[C@@H](C)C1)C(F)(F)F
InChIKey: FNAPHRONLYQVOG-RAKKMVLPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.46, ALogP 3.95, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOCC1)C(F)(F)F
InChIKey: LMCRUPDOMZRUSW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 379.39, ALogP 3.13, HBA 4, HBD 1, PSA 41.93, QED 0.77
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccc(F)cc1O
InChIKey: YUMWHZCQHQAPAQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.41, ALogP 4.51, HBA 4, HBD 2, PSA 62.46, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(=O)CC1)C(F)(F)F
InChIKey: GXMLOARZGCYGOF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 391.41, ALogP 3.46, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)cc1)C(F)(F)F
InChIKey: GRBCNFHNMVJUEQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 387.37, ALogP 3.66, HBA 4, HBD 1, PSA 51.46, QED 0.77
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccccc1C2=O
InChIKey: VMANCBCSTYKPPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human THP-1 cells incubated for 30 mins by whole blood assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 314.39, ALogP 4.34, HBA 3, HBD 2, PSA 55.12, QED 0.69
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccnc1)C(F)(F)F
InChIKey: HHOKWSQIKSJHQJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 360.35, ALogP 3.69, HBA 4, HBD 1, PSA 47.28, QED 0.8
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@H](C)O[C@@H](C)C1)C(F)(F)F
InChIKey: YRAUBPBLFNFPPH-QKBJIULESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 407.45, ALogP 3.9, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)ccc23)c(Cl)cc1Cl
InChIKey: MEBNSJCLFXPYII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 522.44, ALogP 6.17, HBA 7, HBD 1, PSA 77.56, QED 0.32
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1C[C@@H](C)O[C@@H](C)C1)C(F)(F)F
InChIKey: YRAUBPBLFNFPPH-FSWDVZBNSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.45, ALogP 3.9, HBA 4, HBD 1, PSA 41.93, QED 0.73
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)c(=O)c(C)c1)C(F)(F)F
InChIKey: JTIJBQLFJJJIJO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.43, ALogP 4.27, HBA 4, HBD 1, PSA 51.46, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCN(C)CC5)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ANUHLKPVOXDYSK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 552.46, ALogP 6.18, HBA 8, HBD 1, PSA 86.79, QED 0.29
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cc(C)nc1C)C(F)(F)F
InChIKey: DUKSLEMXBDETTE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 388.41, ALogP 4.31, HBA 4, HBD 1, PSA 47.28, QED 0.75
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1cccc2c1OCC2
InChIKey: DKFBPHVUBSXDJB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.45, ALogP 4.6, HBA 4, HBD 1, PSA 51.46, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCOc2ccccc21)C(F)(F)F
InChIKey: IDCRMONFSJJBMN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 427.44, ALogP 4.69, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCC(=O)c2ccccc21)C(F)(F)F
InChIKey: VQMSYLLYQOARPD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.45, ALogP 4.89, HBA 4, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC[C@H](N)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: XWYMWLGPGRAJLM-MLCQCVOFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to recombinant XIAP BIR3 by FP assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 462.59, ALogP 2.66, HBA 4, HBD 3, PSA 104.53, QED 0.59
Compound (SMILES): CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: UKNQPDHAXSCGKL-ZJZGAYNASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to human recombinant XIAP linker BIR2-BIR3 expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 476.62, ALogP 2.92, HBA 4, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCCc2ccccc21)C(F)(F)F
InChIKey: XJFMATJFYVPYBR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to GR by FP assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 425.47, ALogP 5.25, HBA 3, HBD 1, PSA 32.7, QED 0.64
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc2ccccc21)C(F)(F)F
InChIKey: JJSZJRHRVRGDNH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN(C)C)c4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: XHRFFDAZHQMDPM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.38, ALogP 6.5, HBA 7, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1cnc(=O)c2ccccc21)C(F)(F)F
InChIKey: UBLZPYJRNVSHFM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 438.42, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2ncccc21)C(F)(F)F
InChIKey: AKVKAFLTKMIROA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.42, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc(=O)c2cnccc21)C(F)(F)F
InChIKey: QHSJNOYFBNQNIZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of tetramethylrhodamine labeled dexamethasone binding to MR by FP assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.42, ALogP 4.21, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccccc1
InChIKey: LCTFQUGGLDHXTH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.42, ALogP 4.66, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F)c1ccccc1O
InChIKey: KJOQLFMPAVEWLJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 405.42, ALogP 4.37, HBA 4, HBD 2, PSA 62.46, QED 0.66
Compound (SMILES): Cc1ccccc1C(C)(C)CC(O)(Cn1ccc(=O)c2ccccc21)C(F)(F)F
InChIKey: ZREYWBOITVVPOZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.44, ALogP 4.97, HBA 3, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21
InChIKey: YOVNFNXUCOWYSG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 570.61, ALogP 3.84, HBA 12, HBD 2, PSA 155.68, QED 0.25
Compound (SMILES): N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccco1
InChIKey: ARCZLNANDQWPNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 299.32, ALogP 1.24, HBA 7, HBD 2, PSA 142.72, QED 0.81
Compound (SMILES): CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 304.39, ALogP 2.36, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: HEAIGWIZTYAQTC-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.37, ALogP 2.97, HBA 3, HBD 4, PSA 98.91, QED 0.57
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)CC(=O)N1
InChIKey: XLCGNRUTBJTNGH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.38, ALogP 3.22, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): N#Cc1cccnc1N1CCN(CC(=O)NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: LTTIAASWMSZBDG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 379.51, ALogP 2.02, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)NC1C2CC3CC(C2)CC1C3
InChIKey: DCNCPYLJHYTVBO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.95, ALogP 3.4, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(Cl)c(Cl)c2)CC(=O)N1
InChIKey: RHTXWIKPNGROHZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.28, ALogP 4.39, HBA 3, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc3ccccc3c2)CC(=O)N1
InChIKey: ODLNBFNBEPOFNC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.45, ALogP 4.23, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): NCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: ACIMRXKJKQGBGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.77, ALogP 1.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC(C2)CC1C3
InChIKey: VYMYQEBDEJHMBR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 422.5, ALogP 3.16, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1C2CC3CC(C2)CC1(O)C3
InChIKey: HDLZHQFBHVJHLK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: HKWUUOHQLQALHL-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 428.41, ALogP 4.41, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: JOZIUFZJCBEIGY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: PSFYSFYPFBYYCS-VWPUDVFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@@](O)(C3)C2
InChIKey: PSFYSFYPFBYYCS-JXJPVIIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 438.49, ALogP 2.28, HBA 5, HBD 2, PSA 68.7, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OLIIUAHHAZEXEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Affinity Biochemical interaction (Scintillation Proximity Assay (SPA)) EUB0000134b ROCK1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CC1=C(C(=O)Nc2cc(Cl)c3[nH]ncc3c2)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1
InChIKey: OYNBTBJATZVIGH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells at 10 mM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 448.83, ALogP 4.75, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@](F)(C3)C2
InChIKey: RUBWTVFAHWBQIP-VWPUDVFHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 440.49, ALogP 3.26, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3CC1C[C@@](F)(C3)C2
InChIKey: RUBWTVFAHWBQIP-JXJPVIIGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 440.49, ALogP 3.26, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CO[C@]12CC3C[C@](O)(CC(C1)C3NC(=O)C(C)(C)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)C2
InChIKey: USFMKLHCABIQLE-KSWOQKCUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.57, ALogP 2.83, HBA 6, HBD 2, PSA 77.93, QED 0.65
Compound (SMILES): CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RSIROJJHJFVYIR-AZXBVUDKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 452.52, ALogP 2.67, HBA 5, HBD 2, PSA 68.7, QED 0.74
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: QTLNSFMROWVHJU-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.55, ALogP 3.06, HBA 5, HBD 2, PSA 68.7, QED 0.71
Compound (SMILES): CO[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIKey: RHLWLLOOQKGFSE-JVFDUJBCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.55, ALogP 3.32, HBA 5, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): CC(C(=O)N[C@H]1C2C[C@@]3(O)CC1C[C@@](F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: UNJXSHLBIKAOCS-SVYDNSTASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.51, ALogP 2.76, HBA 5, HBD 2, PSA 68.7, QED 0.66
Compound (SMILES): CC(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: GRTKULGZKVKGDY-SVYDNSTASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 468.52, ALogP 1.78, HBA 6, HBD 3, PSA 88.93, QED 0.62
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: GWLIXGZMSITJSQ-PRKLCYHFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 482.55, ALogP 2.17, HBA 6, HBD 3, PSA 88.93, QED 0.61
Compound (SMILES): CC(C(=O)N[C@H]1C2C[C@]3(O)CC1C[C@](F)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: UNJXSHLBIKAOCS-RXXJQVMPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 470.51, ALogP 2.76, HBA 5, HBD 2, PSA 68.7, QED 0.66
Compound (SMILES): O=C(CN1CC[C@H](C(F)(F)F)C1)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: YCPHGDKLMMKHEC-FRWGEJJCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by FPIA
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 346.39, ALogP 1.93, HBA 3, HBD 2, PSA 52.57, QED 0.82
Compound (SMILES): Nc1nc2c(ncn2COCCO)c(=O)[nH]1
InChIKey: MKUXAQIIEYXACX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 225.21, ALogP -1.33, HBA 7, HBD 3, PSA 119.05, QED 0.55
Compound (SMILES): O=C(O)c1c(O)c(-c2ccc(Cl)cc2)nc2c(-c3ccccc3)cccc12
InChIKey: OXHYIGFIYVMDLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 375.81, ALogP 5.63, HBA 3, HBD 2, PSA 70.42, QED 0.49