lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2ccc(Nc3ccc(F)cc3F)cc2OCc2ncccc21
InChIKey: MJIZBKQZRFWJJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 338.31, ALogP 4.23, HBA 4, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): COc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl
InChIKey: LAPKZIRYBQAQOH-ITOBZAKTSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.98, ALogP 5.08, HBA 6, HBD 0, PSA 45.51, QED 0.43
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc(Cl)cc3)O2)cc1
InChIKey: WERRNYXYWJLLNX-IKGOIYPNSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 449.4, ALogP 5.73, HBA 5, HBD 0, PSA 36.28, QED 0.41
Compound (SMILES): Cl.Fc1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: QXRSKIGSFORRSA-IKGOIYPNSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 432.95, ALogP 5.21, HBA 5, HBD 0, PSA 36.28, QED 0.46
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: YFMUMSAIXOLQLJ-IKGOIYPNSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.96, ALogP 4.98, HBA 7, HBD 0, PSA 79.42, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCC(Cn3c(=O)oc4ccccc43)CC2)cc1
InChIKey: UWUQHVIAGSHCBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 336.44, ALogP 3.82, HBA 4, HBD 0, PSA 38.38, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCC(Cn3c(=O)oc4ccccc43)CC2)c(C)c1
InChIKey: BWTZBSANBASDDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.46, ALogP 4.12, HBA 4, HBD 0, PSA 38.38, QED 0.71
Compound (SMILES): Cc1cc(C)c(CN2CCC(Cn3c(=O)oc4ccccc43)CC2)c(C)c1
InChIKey: IRRPTDDKAWFOHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.49, ALogP 4.43, HBA 4, HBD 0, PSA 38.38, QED 0.69
Compound (SMILES): O=c1oc2ccccc2n1CC1CCN(Cc2ccc(-c3ccccc3)cc2)CC1
InChIKey: VPKWFDUYKSMWRI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 398.51, ALogP 5.17, HBA 4, HBD 0, PSA 38.38, QED 0.47
Compound (SMILES): O=c1oc2ccccc2n1CC1CCN(Cc2cccc3ccccc23)CC1
InChIKey: VMQUOBMIHLXHRG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membrane
Measurement: Ki = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 372.47, ALogP 4.66, HBA 4, HBD 0, PSA 38.38, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C(=O)CC(C)(CC4C)C3C2=O)CC1
InChIKey: VARSBEQERZZGBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.58, ALogP 2.38, HBA 7, HBD 0, PSA 79.39, QED 0.45
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4)CC3)C(=O)C12
InChIKey: JXBYZKQDZBIQDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.56, ALogP 2.37, HBA 6, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: BSIWBLLWIUFSRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 457.55, ALogP 2.51, HBA 6, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4cccc(Cl)c4)CC3)C(=O)C12
InChIKey: WDWXQJUJLWRBDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474, ALogP 3.02, HBA 6, HBD 0, PSA 70.16, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: CJHWDSXWAYHSKN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.54, ALogP 4.23, HBA 7, HBD 1, PSA 103.17, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)COc3ccccc3N)cc1)CC2
InChIKey: KNULEDDEHVTHRS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 461.56, ALogP 3.9, HBA 6, HBD 2, PSA 86.05, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3[N+](=O)[O-])cc1)CC2
InChIKey: SETUYMXOMAZAIL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 476.53, ALogP 4.86, HBA 6, HBD 2, PSA 105.97, QED 0.36
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)Nc1ccccc1[N+](=O)[O-]
InChIKey: LYWURPUUGRPDKS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.48, ALogP 4.84, HBA 4, HBD 2, PSA 87.51, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccccc1)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: JGNAFYMWPWRALJ-QGCOSWPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 471.55, ALogP 3.79, HBA 6, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: SHGIEUUYOPTYHQ-DNIKMYEQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506, ALogP 4.44, HBA 6, HBD 1, PSA 76.07, QED 0.48
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IZBWMXFFQXEPFB-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 368.48, ALogP 1.93, HBA 4, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PMPFWBXHTVEXOT-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 386.47, ALogP 2.07, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): Cl.FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIKey: FHYCWXLGYDNEFP-LZAGWAHOSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 483.94, ALogP 5.49, HBA 6, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSC3CCCCC3)O2)cc1
InChIKey: CUVJQUWHBWGZAD-IKGOIYPNSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 421.01, ALogP 5.35, HBA 5, HBD 0, PSA 36.28, QED 0.58
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccc4ccccc4c3)O2)cc1
InChIKey: MECSGQYFCOTPKC-ZFGDHOEWSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.02, ALogP 6.23, HBA 5, HBD 0, PSA 36.28, QED 0.29
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3cccc(Br)c3)O2)cc1
InChIKey: UAGRGYJBLIWHQY-IKGOIYPNSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 493.85, ALogP 5.84, HBA 5, HBD 0, PSA 36.28, QED 0.37
Compound (SMILES): O=C(O)C(O)c1ccccc1
InChIKey: IWYDHOAUDWTVEP-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 0.8, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): NC(=O)c1[nH]cnc1N
InChIKey: DVNYTAVYBRSTGK-UHFFFAOYSA-N
Target: Guanine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T3
Assay: Inhibition of GDA by colorimetric assay
Measurement: Ki = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 126.12, ALogP -0.91, HBA 3, HBD 3, PSA 97.79, QED 0.45
Compound (SMILES): O=C1N=C([O-])NC1(c1ccccc1)c1ccccc1.[Na+]
InChIKey: FJPYVLNWWICYDW-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.27, ALogP 1.77, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CN(CCCc1cn(-c2ccc(F)cc2)c2ccccc12)Cc1ccccc1
InChIKey: LMLMIMPHMVMBOS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H] (+)-pentazocine from sigma 1 receptor in rat liver homogenate
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 372.49, ALogP 5.83, HBA 2, HBD 0, PSA 8.17, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc1)CC2
InChIKey: FVRYHYDWSRRHJD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 476.53, ALogP 4.86, HBA 6, HBD 2, PSA 105.97, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: GAVZNCJRMXEVRP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 476.53, ALogP 4.86, HBA 6, HBD 2, PSA 105.97, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccccc3N)cc1)CC2
InChIKey: XOIDZEAOWYMADT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 446.55, ALogP 4.53, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: DQFRDHUEKZZVRV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 386.5, ALogP 4.51, HBA 3, HBD 3, PSA 70.39, QED 0.57
Compound (SMILES): Cc1ccc(/C=C/C(=O)O[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(CC2CC2)[C@@H]3C6)cc1
InChIKey: NMTMBZUBWPVSPH-SHEAVXILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Hartley guinea pig brain membrane
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 485.58, ALogP 4.1, HBA 6, HBD 1, PSA 76.07, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WGDLNMCFJZEUHA-ATTGEPADSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 485.58, ALogP 4.09, HBA 6, HBD 0, PSA 65.07, QED 0.45
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZSBVCLMPTVSADA-WDJVXPEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 520.03, ALogP 4.75, HBA 6, HBD 0, PSA 65.07, QED 0.41
Compound (SMILES): Nc1ncnc2c1nc(N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DVGWFQILDUEEGX-UUOKFMHZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 282.26, ALogP -2.4, HBA 10, HBD 5, PSA 165.56, QED 0.4
Compound (SMILES): CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ISWTXTWJONWIEN-KQYNXXCUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX (without GTP) from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 296.29, ALogP -1.94, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XBPUFDODTYBKPH-XNIJJKJLSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in COS7 cells assessed as reduction in sodium-dependent [14C]-inosine uptake in presence of Na+ by liquid scintillation counting method
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 372.39, ALogP -0.37, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: BDWHZZCGMJGHSE-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.47, ALogP 2.07, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1F)NCC(=O)N1CCC[C@H]1C#N
InChIKey: REONINZMBRBGNG-LESCRADOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cc(F)cc(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZTFCMWIQQFMYBA-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(F)c(F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FHYMUZUWIZNWJI-DAYGRLMNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 404.46, ALogP 2.21, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: VWNKXXAPMLZFHW-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.48, ALogP 2.95, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](CSc3ccccc3Br)O2)cc1
InChIKey: JAAUSDKNFDVMCK-MGBOEYOKSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 493.85, ALogP 5.84, HBA 5, HBD 0, PSA 36.28, QED 0.37
Compound (SMILES): Cl.Cl.Nc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: QGTSMFDRDMMOAN-XZHZQXPNSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.91, ALogP 3.94, HBA 6, HBD 1, PSA 71.53, QED 0.57
Compound (SMILES): Cl.Oc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: SUICCSIONKTLRB-HLUKFBSCSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.89, ALogP 4.07, HBA 6, HBD 1, PSA 65.74, QED 0.6
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)O2)cc1
InChIKey: BGCWXGCLBKLQJC-XHHOCVOQSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.11, ALogP 6.83, HBA 5, HBD 0, PSA 45.51, QED 0.3
Compound (SMILES): CO[C@@H]1O[C@H](COC(=O)c2nnn(Cc3ccccc3)c2C)[C@H]2OC(C)(C)O[C@@H]12
InChIKey: GAEDQJDBLVKRNQ-KLICCBINSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of HIV1 recombinant reverse transcriptase expressed in Escherichia coli
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.44, ALogP 1.68, HBA 9, HBD 0, PSA 93.93, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3cccc(N)c3)cc1)CC2
InChIKey: NUTAPQLSCAKABG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.55, ALogP 4.53, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)Nc3ccc(N)cc3)cc1)CC2
InChIKey: GGQMUXQOMIDATF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated multidrug resistance in adriamycin-resistant human A2780/ADR cells by calcein AM assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 446.55, ALogP 4.53, HBA 5, HBD 3, PSA 88.85, QED 0.46
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: TUZQURVIVXHNQP-WDGPPKDVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 499.61, ALogP 4.4, HBA 6, HBD 0, PSA 65.07, QED 0.43
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KOXWKZKLXNZQAO-ZLPBPMGLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat glioma cells using [3H]DAMGO
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 459.59, ALogP 4.18, HBA 5, HBD 1, PSA 59, QED 0.63
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VBJKVZXRYLCYGQ-XNIJJKJLSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 990 nM (pChEMBL 6)
Descriptors: MW 441.28, ALogP 0.94, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc3ncccc3c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZPAVHMFARWZWPX-NVQRDWNXSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.43, ALogP 0.18, HBA 11, HBD 5, PSA 164.46, QED 0.3
Compound (SMILES): COC[C@H]1O[C@@H](n2c(NCc3ccc(Cl)c(Cl)c3)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RYIGGQQHULYRSZ-LSCFUAHRSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.3, ALogP 1.59, HBA 10, HBD 4, PSA 140.57, QED 0.44
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PYKXLSJPWBEPRX-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 436.48, ALogP 2.95, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: IYGJDXOZUZRYTE-JQHSSLGASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 452.48, ALogP 2.83, HBA 5, HBD 2, PSA 94.46, QED 0.63
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZGQKJMNPBMEVCC-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccccc3)O2)cc1
InChIKey: CUFCFPSXXYJOGQ-HLUKFBSCSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 398.89, ALogP 4.36, HBA 5, HBD 0, PSA 45.51, QED 0.57
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(Br)cc3)O2)cc1
InChIKey: ZWAWLCPTWISOOC-HLUKFBSCSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 477.79, ALogP 5.12, HBA 5, HBD 0, PSA 45.51, QED 0.45
Compound (SMILES): Cl.Fc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: JDSKMEWTEIZNPI-HLUKFBSCSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.88, ALogP 4.5, HBA 5, HBD 0, PSA 45.51, QED 0.54
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(-c4ccccc4)cc3)O2)cc1
InChIKey: LDOHARFIRQGWGP-LTRMXRMOSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 474.99, ALogP 6.03, HBA 5, HBD 0, PSA 45.51, QED 0.3
Compound (SMILES): CCCNC(=O)OC[C@H]1O[C@H](CCO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: MRTIEDLPTXQBSF-SDGNKGAVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 718.89, ALogP 7.86, HBA 9, HBD 1, PSA 103.74, QED 0.05
Compound (SMILES): Cc1c(C(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)nnn1Cc1ccccc1
InChIKey: XCMWMLFQJMACCH-PEVLUNPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of HIV1 recombinant reverse transcriptase expressed in Escherichia coli
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.5, ALogP 2.19, HBA 10, HBD 0, PSA 103.16, QED 0.62
Compound (SMILES): Cc1c(C(=O)OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCc2ccccc2)nnn1Cc1ccccc1
InChIKey: LXPPJJUQJHSLSB-JVICHNFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerase activity of HIV1 recombinant reverse transcriptase expressed in Escherichia coli
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.53, ALogP 3.25, HBA 9, HBD 0, PSA 93.93, QED 0.45
Compound (SMILES): COc1cc2oc(-c3cc(OC)c(OC)c(OC)c3)cc(=O)c2cc1OC
InChIKey: PKNYLIKZEGFYRC-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 372.37, ALogP 3.5, HBA 7, HBD 0, PSA 76.36, QED 0.66
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)c(Cl)c1)n2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H]1O
InChIKey: PTHFXORLUDDFQZ-ZDXOVATRSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Binding affinity to histidine-tagged Grp78 by surface plasmon resonance analysis
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 531.4, ALogP 3.16, HBA 10, HBD 4, PSA 140.57, QED 0.27
Compound (SMILES): N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: ZXGGCBQORXDVTE-UMCMBGNQSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to Hsp70 nucleotide binding domain in human BT474 cells
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 556.41, ALogP 3.04, HBA 11, HBD 4, PSA 164.36, QED 0.25
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: HAJMAVJUBNXKDC-DAYGRLMNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 437.37, ALogP 3.24, HBA 4, HBD 2, PSA 85.23, QED 0.69
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIKey: ABIMHEGUHGJRNG-KSZLIROESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 428.53, ALogP 1.95, HBA 6, HBD 2, PSA 103.69, QED 0.62
Compound (SMILES): CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccnc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: CVMNWTRSQUBGFS-NXOAAHMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 387.46, ALogP 1.27, HBA 5, HBD 2, PSA 98.12, QED 0.73
Compound (SMILES): Cc1ncsc1[C@H]1C[C@@H]1NC(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XAGGCSSAKUAKQZ-AJNGGQMLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.52, ALogP 1.64, HBA 6, HBD 2, PSA 98.12, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: LJVFBQDICZWIMG-OKZBNKHCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 402.93, ALogP 2.58, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): COc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1.Cl
InChIKey: QMTJXKQKWCFUER-OHIDFYLOSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.92, ALogP 4.37, HBA 6, HBD 0, PSA 54.74, QED 0.51
Compound (SMILES): Cl.Clc1ccc(CC[C@@]2(Cn3ccnc3)OC[C@@H](COc3ccc(I)cc3)O2)cc1
InChIKey: XMDVLOGZGQYVPK-HLUKFBSCSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 524.79, ALogP 4.96, HBA 5, HBD 0, PSA 45.51, QED 0.39
Compound (SMILES): Cl.N#Cc1ccc(OC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)cc1
InChIKey: UDWBQIHNKUPTLA-OHIDFYLOSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.9, ALogP 4.23, HBA 6, HBD 0, PSA 69.3, QED 0.54
Compound (SMILES): Cl.OC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: PVUKDNBBOBRORP-QNBGGDODSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 322.79, ALogP 2.27, HBA 5, HBD 1, PSA 56.51, QED 0.89
Compound (SMILES): CSC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.Cl
InChIKey: PXJCYQITNKBFPY-MCJVGQIASA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase-1 in Sprague-Dawley rat spleen microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.89, ALogP 3.64, HBA 5, HBD 0, PSA 36.28, QED 0.76
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCc3nc(-c4ccccc4)c(-c4ccccc4)cc3C2)cc1
InChIKey: LBDOOMDUIFCAPU-LOTZCKLESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 665.83, ALogP 8.71, HBA 7, HBD 0, PSA 65.41, QED 0.08
Compound (SMILES): Oc1cc(O)cc(O)c1
InChIKey: QCDYQQDYXPDABM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 36470 nM (pChEMBL 4.440000057220459)
Descriptors: MW 126.11, ALogP 0.8, HBA 3, HBD 3, PSA 60.69, QED 0.48
Compound (SMILES): CC(=O)c1c(O)cc(O)cc1O
InChIKey: XLEYFDVVXLMULC-UHFFFAOYSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 168.15, ALogP 1.01, HBA 4, HBD 3, PSA 77.76, QED 0.55
Compound (SMILES): CC(=O)c1c(O)cccc1O
InChIKey: YPTJKHVBDCRKNF-UHFFFAOYSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 1.3, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cnc4ncccn34)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: SIQBUQVKMLJSTH-SKBVVQJISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 505.64, ALogP 4.41, HBA 6, HBD 1, PSA 73.97, QED 0.49
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cn4ccncc4n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: PTNCFTCNBNAIGZ-VXQMPNGUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed on CHO cell membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 505.64, ALogP 4.41, HBA 6, HBD 1, PSA 73.97, QED 0.49
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(c3cn4cccnc4n3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: ZCJWLLAPYQIIQU-VXQMPNGUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 505.64, ALogP 4.41, HBA 6, HBD 1, PSA 73.97, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)c(C)c1
InChIKey: HUKBNTCGEZRIAK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.85, ALogP 4.62, HBA 3, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/c2c(C)cc(O)cc2O)c1
InChIKey: RFVLEYAFCOXWIM-GIJQJNRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.34, ALogP 2.24, HBA 5, HBD 3, PSA 91.15, QED 0.58
Compound (SMILES): Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)C3c3ccccc3F)s2)cc1
InChIKey: YYJHFDVMNJONQW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 557.63, ALogP 6.81, HBA 8, HBD 1, PSA 96.53, QED 0.13
Compound (SMILES): C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)COc1ccc(Br)c(C)c1
InChIKey: CEOIXUHOLHIGAV-CVKSISIWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.42, ALogP 4.1, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): CCCCNc1ncnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: OWQSKFMEYPTYKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.84, ALogP 4.02, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): ClC(Cn1ncc2c(NC3CCCCC3)ncnc21)c1ccccc1
InChIKey: KJPOARVYBQHNEV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 355.87, ALogP 4.55, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): ClC(Cn1ncc2c(N3CCCCC3)ncnc21)c1ccccc1
InChIKey: CGAJHTAPHFZAKU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.85, ALogP 3.8, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): ClC(Cn1ncc2c(N3CCCCCC3)ncnc21)c1ccccc1
InChIKey: KYWSQKJNKHTTQT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.19, HBA 5, HBD 0, PSA 46.84, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Cl)c1)cn2-c1ccc(OCCNCCO)cc1
InChIKey: HSJKVZMTCXESKE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.9, ALogP 3.28, HBA 7, HBD 3, PSA 98.22, QED 0.38
Compound (SMILES): COCCNCCOc1cccc(-n2cc(-c3cccc(O)c3)c3c(N)ncnc32)c1
InChIKey: ZCBZLGIMUDCCMQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.49, ALogP 2.99, HBA 8, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): COCCNCCOc1cccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)c1
InChIKey: LZSLTYSIFLFNPT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.51, ALogP 3.29, HBA 8, HBD 2, PSA 96.45, QED 0.37
Compound (SMILES): CNC(=O)CNCCOc1ccc(-n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIKey: SSJLKPMRPVKRDP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.51, ALogP 2.39, HBA 8, HBD 3, PSA 116.32, QED 0.34
Compound (SMILES): Cc1ccccc1Nc1nc(NCCN)ncc1C(N)=O
InChIKey: HGQDSKNOYPDDEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 286.34, ALogP 1, HBA 6, HBD 4, PSA 118.95, QED 0.63
Compound (SMILES): Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1
InChIKey: TVKGTSHBQZEFEE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.3, ALogP 3.51, HBA 6, HBD 4, PSA 90.3, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NC(C)(C)CN)n2)cc1
InChIKey: OYBNLAZVXNJRBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.46, ALogP 3.51, HBA 5, HBD 2, PSA 67.07, QED 0.75
Compound (SMILES): Oc1ccc(Nc2nccc(-c3nccs3)n2)cc1
InChIKey: SZSIUMJEYYQFHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 270.32, ALogP 3.05, HBA 6, HBD 2, PSA 70.93, QED 0.72
Compound (SMILES): Nc1ccccc1COc1ccc(Nc2nccc(-c3nccs3)n2)cc1
InChIKey: XTCSUCYCVHLQBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.46, ALogP 4.5, HBA 7, HBD 2, PSA 85.95, QED 0.48
Compound (SMILES): Cc1cc(Nc2nn(-c3ccc(C(F)(F)F)cc3)c(=O)c3ccccc23)[nH]n1
InChIKey: MODADWRACQIEMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 385.35, ALogP 4.18, HBA 5, HBD 2, PSA 75.6, QED 0.55
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCC(=O)N1CCNCC1
InChIKey: ARWLIJSFOOSNEF-XKZIYDEJSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 523.62, ALogP 2, HBA 7, HBD 3, PSA 135.76, QED 0.41
Compound (SMILES): Cc1cc(Nc2nn(C(C)C)c(=O)c3cc(CO)ccc23)[nH]n1
InChIKey: LHFMCPATRIPRDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant Syk
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 313.36, ALogP 2.24, HBA 6, HBD 3, PSA 95.83, QED 0.69
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1C[C@@H](F)[C@H](F)C1
InChIKey: PUWUJOOCFWTFJN-YJNKXOJESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.42, ALogP -0.15, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C(F)(F)C1
InChIKey: CKWFAXHAVMYEEF-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.4, ALogP 0.44, HBA 6, HBD 1, PSA 64.6, QED 0.74
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CCC1
InChIKey: LMAOZNXELFXMMB-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 316.41, ALogP -0.44, HBA 6, HBD 1, PSA 64.6, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)C1
InChIKey: SQYBOLCVZXHFPW-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 334.4, ALogP -0.49, HBA 6, HBD 1, PSA 64.6, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1)N1CC(F)(F)C1
InChIKey: CGNDSPDNAKUKGO-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 352.39, ALogP -0.19, HBA 6, HBD 1, PSA 64.6, QED 0.81
Compound (SMILES): c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1
InChIKey: USWLOKMMUTWFMD-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHH in mouse Shh Light2 cells by GLI-responsive firefly luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.49, ALogP 6, HBA 5, HBD 0, PSA 51.56, QED 0.38
Compound (SMILES): CC1(C(=O)Nc2ccc([N+](=O)[O-])cc2O)CC2c3ccccc3C1c1ccccc12
InChIKey: RWELAKLWFPYJLK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 157.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.43, ALogP 4.93, HBA 4, HBD 2, PSA 92.47, QED 0.37
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2c3ccccc3C1c1ccccc12
InChIKey: QYEYUIJWYCBKBG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 346.46, ALogP 4.77, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1cnc(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)s1
InChIKey: VDMYZVVOWGYDCM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of FITC-dexamethasone from human recombinant glucocorticoid receptor alpha by fluorescence polarization assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 360.48, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC1(C(=O)Nc2nccs2)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
InChIKey: KEWCYYFXAJWDRP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR in PMA-stimulated human A549 cells assessed as inhibition of AP1 response element-induced luciferase reporter gene activity
Measurement: EC50 = 1067.3 nM (pChEMBL 5.96999979019165)
Descriptors: MW 391.45, ALogP 4.16, HBA 5, HBD 1, PSA 85.13, QED 0.54