lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CNCCC[C@@H]2CCO[C@H](c3ccccc3)O2)cc1
InChIKey: XGHUIVFGZHRWHE-UXHICEINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 311.43, ALogP 4.06, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): NCCC[C@@H]1CCOC(c2ccccc2)(c2ccccc2)O1
InChIKey: BDXMJDLZWRKGJF-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 297.4, ALogP 3.43, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): CC[C@@]1(c2ccccc2)OCC[C@@H](CCCN)O1
InChIKey: LKZMPSJBBSQFBB-HUUCEWRRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor PCP binding site in guinea pig brain by liquid scintillation counting
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 249.35, ALogP 2.79, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): C=CCN1CCN(c2c(NC(=O)c3ccc(Br)o3)cccc2C(F)(F)F)CC1
InChIKey: PIZUOGLRMJQXEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.28, ALogP 4.62, HBA 4, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): C=CCN1CCN(c2c(NC(=O)c3ccc(Br)o3)cccc2-c2ccccc2)CC1
InChIKey: BHRVONRAOWCXOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.38, ALogP 5.27, HBA 4, HBD 1, PSA 48.72, QED 0.5
Compound (SMILES): C=CCN1CCN(c2c(NC(=O)c3ccc(Br)o3)cccc2Nc2ccccc2)CC1
InChIKey: KXOWPDXQFCZQJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.39, ALogP 5.35, HBA 5, HBD 2, PSA 60.75, QED 0.45
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cnc(Br)s2)CC1
InChIKey: INGLARCWUNLRGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 441.78, ALogP 4.12, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2nc(Br)cs2)CC1
InChIKey: XXNJHIJZQXGDEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 441.78, ALogP 4.12, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cscn2)CC1
InChIKey: HUGQVXKORQQUFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 362.89, ALogP 3.36, HBA 5, HBD 1, PSA 48.47, QED 0.83
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccno2)CC1
InChIKey: DZSWJFCIVCZRGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.82, ALogP 2.89, HBA 5, HBD 1, PSA 61.61, QED 0.84
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc[nH]2)CC1
InChIKey: NGHYJTPCQZDPGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.85, ALogP 3.23, HBA 3, HBD 2, PSA 51.37, QED 0.82
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2csc(C)n2)CC1
InChIKey: QOCVFDFVIYEUGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.91, ALogP 3.67, HBA 5, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)n2)CC1
InChIKey: DMGNBBQZNYEGLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.75, ALogP 4.06, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCCN6C(=O)c7ccccc7C6=O)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: BODOHUCWCQTCDD-LBWKNVSKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 673.96, ALogP 6.73, HBA 7, HBD 1, PSA 90.28, QED 0.32
Compound (SMILES): COc1cccc(CN(C)[C@@H](C)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(C)CSC(C(C)C)=N[C@H]6CC[C@@]56C[C@@]46C(=O)C[C@]23C)c1
InChIKey: MNADYPWSJDDNJK-SGOUQRLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 606.92, ALogP 7.25, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): COc1ccc(CN(C)[C@@H](C)[C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(C)CSC(C(C)C)=N[C@H]6CC[C@@]56C[C@@]46C(=O)C[C@]23C)cc1
InChIKey: JNQCYAPDXOOPBU-SGOUQRLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 606.92, ALogP 7.25, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccccc6C(F)(F)F)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: YTWWSBXEMIYTEK-NGZBDLKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 644.89, ALogP 8.26, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6cccc(C(F)(F)F)c6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: WOMHDKBUDDJYHQ-NGZBDLKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 644.89, ALogP 8.26, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccc(C(F)(F)F)cc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: AGHZIEXSJDHZPW-NGZBDLKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 644.89, ALogP 8.26, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCN6C(=O)c7ccccc7C6=O)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: JEZIOZMCMPTLRQ-RKYOAFJVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 659.94, ALogP 6.34, HBA 7, HBD 1, PSA 90.28, QED 0.36
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: DTDCDTSLQAMFQK-PDIVMOMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 500.79, ALogP 5.68, HBA 5, HBD 1, PSA 52.9, QED 0.54
Compound (SMILES): CN[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIKey: XMAZYYDJYBXRBC-LAYXPMECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 486.77, ALogP 5.33, HBA 5, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): CC(=O)N(C)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIKey: USMPQJQUGATUJU-FPIMZWEASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 528.8, ALogP 5.59, HBA 5, HBD 1, PSA 69.97, QED 0.52
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C(=O)c6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: WYTLMUZAZAXEOI-FDWYMNALSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 590.87, ALogP 6.89, HBA 5, HBD 1, PSA 69.97, QED 0.41
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C(=O)OC(C)(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: YQRCNYYDEFPBOB-RQTKVAEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 586.88, ALogP 6.98, HBA 6, HBD 1, PSA 79.2, QED 0.39
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)Cc6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: WOJRPSBNVRDMLF-VRGGLLGESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 576.89, ALogP 7.25, HBA 5, HBD 1, PSA 52.9, QED 0.4
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCc6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: DTTWZPSCBDLSIM-KXMYWBMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 590.92, ALogP 7.29, HBA 5, HBD 1, PSA 52.9, QED 0.38
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)CCCc6ccccc6)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CS1
InChIKey: VIXJWHYOARGMSA-ZCBCEXPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 604.95, ALogP 7.68, HBA 5, HBD 1, PSA 52.9, QED 0.35
Compound (SMILES): COc1ccccc1CN(C)[C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)CSC(C(C)C)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C
InChIKey: BSACLFCWNMRHBP-DRFRAUJUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 606.92, ALogP 7.25, HBA 6, HBD 1, PSA 62.13, QED 0.37
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(F)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIKey: OCJHMOWUBWLDOJ-GDDBXAOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.64, ALogP 4.87, HBA 5, HBD 1, PSA 62.13, QED 0.58
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(C)(C)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIKey: IIOIREJLGHVBEW-PVSMGPIOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 502.72, ALogP 5.05, HBA 5, HBD 1, PSA 62.13, QED 0.59
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(C)COC(C(F)(C(F)(F)F)C(F)(F)F)=N[C@H]5CC[C@@]45C[C@@]35C(=O)C[C@]12C)N(C)C
InChIKey: LXDBYLCKHFKKMI-GDDBXAOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 610.66, ALogP 6.14, HBA 5, HBD 1, PSA 62.13, QED 0.39
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1C
InChIKey: UMALVRAIVYQJPD-YRGUKJKLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.77, ALogP 4.87, HBA 5, HBD 1, PSA 56.14, QED 0.6
Compound (SMILES): CCN1C[C@]2(C)[C@H](CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]32)N=C1C(C)C
InChIKey: GFPVUVWOUXWVMM-FRQZXBGDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.8, ALogP 5.43, HBA 5, HBD 1, PSA 56.14, QED 0.51
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)N1
InChIKey: ZGEKJOYQLKDFAH-CTWIKKIVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.71, ALogP 4.28, HBA 5, HBD 2, PSA 64.93, QED 0.65
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)C=C1
InChIKey: FOVBVZLMLHBULA-DBCGSKAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.74, ALogP 5.54, HBA 4, HBD 1, PSA 52.9, QED 0.58
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CC1
InChIKey: XXJQHNDZKODONX-DBCGSKAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by spectroscopic Ellmans method
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 482.75, ALogP 5.76, HBA 4, HBD 1, PSA 52.9, QED 0.56
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccccc1
InChIKey: VVKMRLPJXUGJLD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.78, ALogP 2.2, HBA 4, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): CCNC(=S)NCc1nc(Cl)cnc1N
InChIKey: KIONMZPJMGJNGE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.74, ALogP 0.7, HBA 4, HBD 3, PSA 75.86, QED 0.68
Compound (SMILES): CC(C)NC(=S)NCc1nc(Cl)cnc1N
InChIKey: UWXPNIJJKPJKRH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 259.77, ALogP 1.08, HBA 4, HBD 3, PSA 75.86, QED 0.71
Compound (SMILES): CC(C)(C)NC(=S)NCc1nc(Cl)cnc1N
InChIKey: RTEHBLBXENFUKK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 273.79, ALogP 1.47, HBA 4, HBD 3, PSA 75.86, QED 0.71
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)NC1CC1
InChIKey: SBMUXEQVQCOSQD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.75, ALogP 0.84, HBA 4, HBD 3, PSA 75.86, QED 0.7
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)NC1CCCC1
InChIKey: YALLWIHWZPRIIN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 285.8, ALogP 1.62, HBA 4, HBD 3, PSA 75.86, QED 0.73
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)NC1CCCCCC1
InChIKey: BLWIZLGSAQUGFO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 313.86, ALogP 2.4, HBA 4, HBD 3, PSA 75.86, QED 0.59
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)NCc1ccccc1
InChIKey: NGFSGOBJMHYALD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 307.81, ALogP 1.88, HBA 4, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)NCCc1ccccc1
InChIKey: BKRPAPSNFWJOIZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.84, ALogP 1.92, HBA 4, HBD 3, PSA 75.86, QED 0.73
Compound (SMILES): COCCNC(=S)NCc1nc(Cl)cnc1N
InChIKey: ZKGMNKNOXKRRIB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 275.77, ALogP 0.32, HBA 5, HBD 3, PSA 85.09, QED 0.53
Compound (SMILES): CCN(CC)CCCNC(=S)NCc1nc(Cl)cnc1N
InChIKey: AULQDENWSDVWLA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.89, ALogP 1.41, HBA 5, HBD 3, PSA 79.1, QED 0.49
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)NC(=O)c1ccccc1
InChIKey: SIADAZTWTJJMDN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 321.79, ALogP 1.52, HBA 5, HBD 3, PSA 92.93, QED 0.74
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1cccc2ccccc12
InChIKey: DQLNUZMTBDLFAN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 343.84, ALogP 3.35, HBA 4, HBD 3, PSA 75.86, QED 0.63
Compound (SMILES): Nc1nccnc1CNC(=S)Nc1ccccc1
InChIKey: JWXYBKHZSDTBIJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 259.34, ALogP 1.55, HBA 4, HBD 3, PSA 75.86, QED 0.73
Compound (SMILES): Cc1cnc(N)c(CNC(=S)Nc2ccccc2)n1
InChIKey: XMQQCNXNOUNOSK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.37, ALogP 1.85, HBA 4, HBD 3, PSA 75.86, QED 0.74
Compound (SMILES): CCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1
InChIKey: WMYIWTUHBXPYKG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.39, ALogP 2.11, HBA 4, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): CCCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1
InChIKey: NMTJJQDRWWVJTO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 301.42, ALogP 2.5, HBA 4, HBD 3, PSA 75.86, QED 0.74
Compound (SMILES): Nc1ncc(C(F)(F)F)nc1CNC(=S)Nc1ccccc1
InChIKey: RSCNMEYSYWZTAQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.34, ALogP 2.56, HBA 4, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): Nc1ncc(C2CC2)nc1CNC(=S)Nc1ccccc1
InChIKey: OYCYWWONYAEJKA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 299.4, ALogP 2.42, HBA 4, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): Nc1ncc(-c2ccccc2)nc1CNC(=S)Nc1ccccc1
InChIKey: INTRZYKIVFXSEA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.44, ALogP 3.21, HBA 4, HBD 3, PSA 75.86, QED 0.64
Compound (SMILES): CN(C)c1nc(N)c(CNC(=S)Nc2ccccc2)nc1Cl
InChIKey: HYJJPOZXQOGARJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.85, ALogP 2.26, HBA 5, HBD 3, PSA 79.1, QED 0.74
Compound (SMILES): CCOc1nc(N)c(CNC(=S)Nc2ccccc2)nc1Cl
InChIKey: VQBMVUYFBJUNNB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 337.84, ALogP 2.6, HBA 5, HBD 3, PSA 85.09, QED 0.72
Compound (SMILES): CSc1nc(N)c(CNC(=S)Nc2ccccc2)nc1Cl
InChIKey: JGKVCVHKZPGCIL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.88, ALogP 2.92, HBA 5, HBD 3, PSA 75.86, QED 0.58
Compound (SMILES): Cc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: IPYNNMGPCOXAOL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 307.81, ALogP 2.51, HBA 4, HBD 3, PSA 75.86, QED 0.76
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(Cl)cc1
InChIKey: FATZSGFQHPMMBP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 328.23, ALogP 2.85, HBA 4, HBD 3, PSA 75.86, QED 0.75
Compound (SMILES): COc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: PPPFVDDAHQIPCX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 323.81, ALogP 2.21, HBA 5, HBD 3, PSA 85.09, QED 0.74
Compound (SMILES): CC(C)c1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: JFQMIWAICVQARM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.86, ALogP 3.32, HBA 4, HBD 3, PSA 75.86, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: IAJFOPLYGAQAOU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 349.89, ALogP 3.5, HBA 4, HBD 3, PSA 75.86, QED 0.74
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(Br)cc1
InChIKey: JQIOJIUDRDIFJN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 372.68, ALogP 2.96, HBA 4, HBD 3, PSA 75.86, QED 0.72
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIKey: CWHBTWGSDNZUKL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 338.78, ALogP 2.11, HBA 6, HBD 3, PSA 119, QED 0.44
Compound (SMILES): N#Cc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: DVJXYWRSCYOJLL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.79, ALogP 2.07, HBA 5, HBD 3, PSA 99.65, QED 0.74
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(-n2cnnn2)cc1
InChIKey: SQVKHWHCQUYWGV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 361.82, ALogP 1.17, HBA 8, HBD 3, PSA 119.46, QED 0.59
Compound (SMILES): Nc1ncc(Cl)nc1CNC(=S)Nc1ccc(OCc2ccccc2)cc1
InChIKey: ZYVDCPXIDNKMDI-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.91, ALogP 3.78, HBA 5, HBD 3, PSA 85.09, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: WOEGIMHRZSPXAC-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.82, ALogP 2.4, HBA 5, HBD 3, PSA 92.93, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: WPNUXZGJUMKSTO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 365.85, ALogP 2.38, HBA 6, HBD 3, PSA 102.16, QED 0.55
Compound (SMILES): CN(C)c1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: HHUNCHPIUIFIIS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 336.85, ALogP 2.26, HBA 5, HBD 3, PSA 79.1, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(NC(=S)NCc2nc(Cl)cnc2N)cc1
InChIKey: YMOJMSSSDLYCBT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 using biotin-LCAYSRALSRQLSSGVSEIRH substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.84, ALogP 2.16, HBA 5, HBD 4, PSA 104.96, QED 0.63
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2ccc3[nH]nc(C4CCN(C)CC4)c3c2)cc1
InChIKey: QWHMNVFMPYFMCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 397.54, ALogP 4.33, HBA 4, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(C)n2)CC1
InChIKey: ACLOKVWLCNWXDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.88, ALogP 3.6, HBA 4, HBD 1, PSA 48.47, QED 0.82
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)c2)CC1
InChIKey: WXYKZRGWZIBZOK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 434.76, ALogP 4.66, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ncccn2)CC1
InChIKey: GBXUSRNOXVCLLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.85, ALogP 2.69, HBA 5, HBD 1, PSA 61.36, QED 0.83
Compound (SMILES): C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(C#N)cn2)CC1
InChIKey: JSGWRVWXKJDFER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 381.87, ALogP 3.17, HBA 5, HBD 1, PSA 72.26, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Br)o2)c1N1CCC2(CC1)OCCO2
InChIKey: NJOQHORLRFTUGK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.29, ALogP 3.95, HBA 5, HBD 1, PSA 63.94, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cl)o2)c1N1CCC2(CC1)OCCO2
InChIKey: YRFPTZPAVDAEDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.84, ALogP 3.84, HBA 5, HBD 1, PSA 63.94, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(F)o2)c1N1CCC2(CC1)OCCO2
InChIKey: SHBXAJXKKQHYFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 360.39, ALogP 3.32, HBA 5, HBD 1, PSA 63.94, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C#N)o2)c1N1CCC2(CC1)OCCO2
InChIKey: SPOFWIHFQUTCOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.41, ALogP 3.06, HBA 6, HBD 1, PSA 87.73, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: BHMYLUVZDOIZTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.42, ALogP 3.49, HBA 5, HBD 1, PSA 63.94, QED 0.91
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C(F)F)o2)c1N1CCC2(CC1)OCCO2
InChIKey: RTMJIFPHPQZXEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 392.4, ALogP 4.12, HBA 5, HBD 1, PSA 63.94, QED 0.85
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: SGKOQVKJURANLQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 370.45, ALogP 3.75, HBA 5, HBD 1, PSA 63.94, QED 0.89
Compound (SMILES): CC#Cc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: JUCZVVOFLZHKJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 380.44, ALogP 3.56, HBA 5, HBD 1, PSA 63.94, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cc3ccccc3)o2)c1N1CCC2(CC1)OCCO2
InChIKey: GWNXTVDEGCQLHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 432.52, ALogP 4.77, HBA 5, HBD 1, PSA 63.94, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: VMQZTUVADKYPAR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.42, ALogP 3.19, HBA 6, HBD 1, PSA 73.17, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(C(=O)Nc2cccc(C)c2N2CCC3(CC2)OCCO3)o1
InChIKey: MXIMLBXMMQOIHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.45, ALogP 3.14, HBA 6, HBD 2, PSA 93.04, QED 0.82
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Nc3ccccc3)o2)c1N1CCC2(CC1)OCCO2
InChIKey: OVXXGHJEWKPOTH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 using biotinylated ATF2 and ATP substrates by HTRF assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.51, ALogP 4.93, HBA 6, HBD 2, PSA 75.97, QED 0.59
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4ccccc4)cc23)CC1
InChIKey: NKVPQARCVBQWEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 355.46, ALogP 3.2, HBA 4, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4cccc(F)c4)cc23)CC1
InChIKey: YCKHQZAJTTWVSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 373.45, ALogP 3.34, HBA 4, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4cccc(Cl)c4)cc23)CC1
InChIKey: PBVKHJUVAZGVFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.91, ALogP 3.86, HBA 4, HBD 1, PSA 66.06, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)c2ccc3[nH]nc(C4CCN(C)CC4)c3c2)c1
InChIKey: CUOBXOYPSPRZOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.49, ALogP 3.51, HBA 4, HBD 1, PSA 66.06, QED 0.77
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: HUACZVLZBGEGGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.45, ALogP 3.34, HBA 4, HBD 1, PSA 66.06, QED 0.72
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4ccc(C(F)(F)F)cc4)cc23)CC1
InChIKey: WGKBZBJVYXQAGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 423.46, ALogP 4.22, HBA 4, HBD 1, PSA 66.06, QED 0.69
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc23)CC1
InChIKey: CPFPBICLLDXIGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 439.46, ALogP 4.1, HBA 5, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc3[nH]nc(C4CCN(C)CC4)c3c2)cc1
InChIKey: NRMBZJFZSSLVQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 385.49, ALogP 3.21, HBA 5, HBD 1, PSA 75.29, QED 0.75
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4cccc5ccccc45)cc23)CC1
InChIKey: RLVDJFWXVLBZCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 405.52, ALogP 4.36, HBA 4, HBD 1, PSA 66.06, QED 0.55
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4ccc5ccccc5c4)cc23)CC1
InChIKey: BJLXTIRVHASGOE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 405.52, ALogP 4.36, HBA 4, HBD 1, PSA 66.06, QED 0.55
Compound (SMILES): COc1cc2ncnc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: BFPJKUMKCZVVRO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Non-competitive inhibition of human NPP1 expressed in African green monkey COS7 cells using p-Nph-5'-TMP as substrate after 60 mins by Dixon plot analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 395.49, ALogP 1.05, HBA 7, HBD 2, PSA 119.67, QED 0.72
Compound (SMILES): COc1cc2nc(/C=C/c3cccnc3)nc(N3CCC(CCNS(N)(=O)=O)CC3)c2cc1OC
InChIKey: CUEWFKKSDBVPIS-AATRIKPKSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human GFP-fused NPP1 expressed in COS7 cells using pnp-TMP as substrate after 60 mins
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.61, ALogP 2.61, HBA 8, HBD 2, PSA 132.56, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(NCc2ccccc2O)cc1
InChIKey: QCPFSPVNYQSHEH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 333.39, ALogP 4.65, HBA 3, HBD 4, PSA 73.39, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(NCc2cccc(O)c2)cc1
InChIKey: YXFUBKMWUWKJSR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 333.39, ALogP 4.65, HBA 3, HBD 4, PSA 73.39, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(NCc2ccc(O)cc2)cc1
InChIKey: PJSRBONDLKAFBJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.39, ALogP 4.65, HBA 3, HBD 4, PSA 73.39, QED 0.55
Compound (SMILES): COc1ccccc1CNc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: GSULEXZPGQGIMI-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 347.42, ALogP 4.95, HBA 3, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): COc1cccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIKey: CTBUJYZSGBOXED-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 347.42, ALogP 4.95, HBA 3, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): COc1ccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIKey: LUFYHMIMVLCKEM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 347.42, ALogP 4.95, HBA 3, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(NCc2ccccc2C(=O)O)cc1
InChIKey: QOCXMBUYFJZRPF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 361.4, ALogP 4.64, HBA 3, HBD 4, PSA 90.46, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(NCc2cccc(C(=O)O)c2)cc1
InChIKey: QXRHTPPTAUCSMP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 361.4, ALogP 4.64, HBA 3, HBD 4, PSA 90.46, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(NCc2ccc(C(=O)O)cc2)cc1
InChIKey: AMDSPDSFYJCDDD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.4, ALogP 4.64, HBA 3, HBD 4, PSA 90.46, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1CNc1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: SJEBDXMGQSTSRJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 375.43, ALogP 4.73, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): COC(=O)c1cccc(CNc2ccc(NC(=O)Nc3ccccc3)cc2)c1
InChIKey: PAJSJBLTHMYPMY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in HEK293 cells incubated for 16 hrs by hypoxia response element-driven luciferase reporter gene assay
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.43, ALogP 4.73, HBA 4, HBD 3, PSA 79.46, QED 0.54