lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN(C)CC1CCCCC1(O)c1cccc(O)c1
InChIKey: HFOUMBDMIJJHCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human recombinant 5-HT3 receptor expressed in HEK293 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 461.99, ALogP 3.38, HBA 6, HBD 4, PSA 108.05, QED 0.45
Compound (SMILES): CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]
InChIKey: GNIYUURCQFKRCB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 499.6, ALogP 4.94, HBA 7, HBD 3, PSA 114.69, QED 0.36
Compound (SMILES): O=C(N[C@H](COP(=O)(O)O)Cc1cccc(F)c1)c1ccc2ccccc2c1
InChIKey: VISSOACZDBUZIC-IBGZPJMESA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of WFYpSPFLE from human Pin1 after 10-20 mins by fluorescence polarization assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.35, ALogP 3.43, HBA 3, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCc2nc(C)ncc2C1
InChIKey: XDGLKEPBKNWNMG-SECPYKCTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 expressed in Escherichia coli after 3 hrs by oregon green based fluorescence polarization assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 536.67, ALogP 4.44, HBA 5, HBD 3, PSA 87.14, QED 0.4
Compound (SMILES): c1cc(-c2cc3ccc(C4=NCCCN4)cc3[nH]2)ccc1C1=NCCCN1
InChIKey: GANQCOXPWPCBFN-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.46, ALogP 3.31, HBA 4, HBD 3, PSA 64.57, QED 0.67
Compound (SMILES): c1cc(-c2cc3ccc(C4=NCCCN4)cc3s2)ccc1C1=NCCCN1
InChIKey: FPBFJRDITBPIKQ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.51, ALogP 4.05, HBA 5, HBD 2, PSA 48.78, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O
InChIKey: KMRBRMHHDAUXAY-UFIIOMENSA-N
Target: Aspartate--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P21889
Assay: Inhibition of Escherichia coli BL21(DE3) Aspartyl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled aspartic acid followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 461.41, ALogP -3.79, HBA 14, HBD 6, PSA 255.1, QED 0.22
Compound (SMILES): CSCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PBPVXRRYIIRSNJ-JVEUSOJLSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Escherichia coli Methionyl-tRNA synthetase was determined
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.53, ALogP -2.51, HBA 14, HBD 5, PSA 217.8, QED 0.25
Compound (SMILES): C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CWWYMWDIYBJVLP-YTMOPEAISA-N
Target: Yersiniabactin biosynthetic protein (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PH42
Assay: Inhibition of recombinant Yersinia pestis C-terminal His6-tagged HMWP2 cysteine adenylation domain (1 to 1491 residues) expressed in Escherichia coli BL21(DE3) using 7-Methyl-6-thioguanosine as substrate preincubated for 10 mins followed by L-cysteine addition measured for 50 mins in presence of purine nucleoside phosphorylase/inorganic pyrophosphatase by spectrophotometric method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 417.4, ALogP -3.25, HBA 13, HBD 5, PSA 217.8, QED 0.31
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UPVAPSGKXAAHBG-CKTDUXNWSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Inhibitory activity against cognate Staphylococcus aureus threonyl tRNA synthetase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.43, ALogP -3.89, HBA 14, HBD 6, PSA 238.03, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ADKZHDGLJXVNIT-VBJYJYTRSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibitory concentration against Escherichia coli Ile-tRNA synthetase 
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.49, ALogP -2.22, HBA 13, HBD 5, PSA 217.8, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O
InChIKey: HQXFJGONGJPTLZ-YTMOPEAISA-N
Target: Serine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A8L1
Assay: Inhibition of Escherichia coli BL21(DE3) Seryl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled serine followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 433.4, ALogP -4.28, HBA 14, HBD 6, PSA 238.03, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CS)[C@@H](O)[C@H]1O
InChIKey: FTSDEWPMACCNGN-YTMOPEAISA-N
Target: L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJM9
Assay: Inhibition of Mycobacterium tuberculosis recombinant MBP-tagged MshC assessed as formation of fluorescently labeled Cys-GlcN-Ins by HPLC
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 449.47, ALogP -3.34, HBA 14, HBD 6, PSA 217.8, QED 0.23
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XFEDFDTWJLGMBO-LEJQEAHTSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of Escherichia coli BL21(DE3) Leucyl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled leucine followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 0.139 nM (pChEMBL 9.859999656677246)
Descriptors: MW 459.49, ALogP -2.22, HBA 13, HBD 5, PSA 217.8, QED 0.28
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O
InChIKey: MJZAZMKENKZBAJ-QTOWJTHWSA-N
Target: Tyrosine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AGJ9
Assay: Inhibition of Escherichia coli BL21(DE3) Tyrosyl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled tyrosine followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 2.93 nM (pChEMBL 8.529999732971191)
Descriptors: MW 509.5, ALogP -2.32, HBA 14, HBD 6, PSA 238.03, QED 0.19
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]2CCCN2)[C@@H](O)[C@H]1O
InChIKey: LKVJEMXWEODCAY-JVEUSOJLSA-N
Target: Bifunctional glutamate/proline--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: P07814
Assay: Binding affinity to human Prolyl-tRNA synthetase
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 443.44, ALogP -2.84, HBA 13, HBD 5, PSA 203.81, QED 0.31
Compound (SMILES): [N-]=[N+]=Nc1nc2c(N)ncnc2n1C1OC(COP(=O)(O)O)C(O)C1OP(=O)(O)OCC1OC(n2c(N=[N+]=[N-])nc3c(N)ncnc32)C(OP(=O)(O)OC[C@H]2OC(n3c(N=[N+]=[N-])nc4c(N)ncnc43)[C@H](O)[C@@H]2O)C1O
InChIKey: CAAJLEGDAOZENT-TXYPTYCHSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Mus musculus
UniProt: Q05921
Assay: Displacement of [125I]-labeled 2-5A from 2-5A dependent Ribonuclease L (RNase L) of mouse liver
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1128.68
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: KCXFMSXBZLRLDG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.25, ALogP 4.87, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(F)c1)c1ccc(N2CCOCC2)cc1
InChIKey: LFKDQCVODYHILG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 449.48, ALogP 5, HBA 6, HBD 1, PSA 84.71, QED 0.3
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1)c1cccc(Cl)c1
InChIKey: MUYIYYIMQMHGRZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.82, ALogP 5.81, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1
InChIKey: WHJFJSSLCKXVHU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.83, ALogP 6.69, HBA 4, HBD 1, PSA 72.24, QED 0.25
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1cccc(F)c1
InChIKey: LDDUAEIPVYSOPP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.37, ALogP 6.18, HBA 4, HBD 1, PSA 72.24, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC=CC2=O)cc1
InChIKey: RFSWKQLTYZGQPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 237.28, ALogP 1.08, HBA 3, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)C=CC2O)cc1
InChIKey: LASNBXWNXQRYSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 253.28, ALogP 0.4, HBA 4, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CC(=O)OC1C=CC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: JVIFWMPUUHEQPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of human carbonic anhydrase 1 by Lineweaver-Burke plot analysis
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 295.32, ALogP 0.97, HBA 5, HBD 0, PSA 80.75, QED 0.78
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CN)C(=O)NCC(=O)NCC(=O)O
InChIKey: RWBVOLUNWXRGQL-KTEKHNOJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 552.56, ALogP -3.01, HBA 8, HBD 7, PSA 220.26, QED 0.13
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)NCC(=O)O
InChIKey: GXQFOENHBAJXQH-ULQDDVLXSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 566.54, ALogP -2.92, HBA 8, HBD 7, PSA 237.33, QED 0.12
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: DJWSLZKGGVGTIR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 413.8, ALogP 5.23, HBA 2, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): Nc1ccccc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: LOOJABWZPFRIDG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.37, ALogP 3.14, HBA 3, HBD 1, PSA 63.4, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2Cl)CC1
InChIKey: NRFXXQOQSMBUTQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 345.8, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIKey: VYAWTCQNSPPUBQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 356.35, ALogP 3.47, HBA 4, HBD 0, PSA 80.52, QED 0.48
Compound (SMILES): CN(C)c1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: RUKSHOSXYGIHGJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 354.43, ALogP 3.63, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1
InChIKey: IZDODIODWAEILT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.41, ALogP 6.35, HBA 4, HBD 1, PSA 72.24, QED 0.27
Compound (SMILES): N#Cc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1
InChIKey: CCARZUVDBLMOLN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 439.39, ALogP 5.91, HBA 5, HBD 1, PSA 96.03, QED 0.28
Compound (SMILES): COc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)c1
InChIKey: HLHSWHRGWJMGGH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.41, ALogP 6.05, HBA 5, HBD 1, PSA 81.47, QED 0.26
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: JOCQGPAPUMPYTP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.41, ALogP 6.05, HBA 5, HBD 1, PSA 81.47, QED 0.26
Compound (SMILES): CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(O)c2)N1C(C)=O
InChIKey: BTYXAYFKYZQQTA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 378.43, ALogP 3.3, HBA 4, HBD 2, PSA 82.63, QED 0.69
Compound (SMILES): CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(O)c2)N1C(=O)CC
InChIKey: DWLDIEDANWVQTK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.46, ALogP 3.69, HBA 4, HBD 2, PSA 82.63, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NQQLTZINLLJTDY-HYORAKBMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 774.87, ALogP 0.8, HBA 9, HBD 9, PSA 266.35, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QKSOHTFYHNYHRK-YFVDCHTDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 724.81, ALogP 0.06, HBA 9, HBD 8, PSA 257.56, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: PKVDOWYZGZDBDE-JGSJVDHVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 684.75, ALogP -0.81, HBA 9, HBD 9, PSA 266.35, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WMUBVFFZRFXCQG-JGSJVDHVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 686.74, ALogP -0.38, HBA 8, HBD 8, PSA 246.12, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QDEHNVOEIQSJCW-JIAMCGCNSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 741.8, ALogP -1.7, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: FVPWAQRXBMRBON-RFPQHJJASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 785.85, ALogP -1.95, HBA 11, HBD 11, PSA 315.68, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: RRCWAJVJCDGGKS-UQPWSHDPSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 799.84, ALogP -1.86, HBA 11, HBD 11, PSA 332.75, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: HEYCBEGSWIGRRU-UFGRPBDVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 813.86, ALogP -1.46, HBA 11, HBD 11, PSA 332.75, QED 0.06
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cccc(Cl)c2)CC1
InChIKey: RJWILSVYLOKILB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 345.8, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIKey: IYMHMWPTSAHJQT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 395.35, ALogP 4.46, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: FUCOKHIBTGNJOE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.45, ALogP 2.96, HBA 4, HBD 0, PSA 71.52, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2)CC1
InChIKey: DLDOSTSVPYZTKU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 329.35, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COc1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: NEMAGJNFSRVYHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 341.38, ALogP 3.57, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: OKFXILKFTJTOKG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.83, ALogP 6.69, HBA 4, HBD 1, PSA 72.24, QED 0.25
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
InChIKey: JEMHPFWVOVZKFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.28, ALogP 6.8, HBA 4, HBD 1, PSA 72.24, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIKey: AWYOCGCIYQEWJB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.46, ALogP 5.54, HBA 4, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): COc1ccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)cc1
InChIKey: ZZZQZZTYLVXHSC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 382.46, ALogP 5.24, HBA 5, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Br)cc1
InChIKey: GHECULMSYYJOBB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 431.33, ALogP 5.99, HBA 4, HBD 1, PSA 72.24, QED 0.33
Compound (SMILES): CCCC(=O)N1C(C(=O)OCC)Cc2c([nH]c3ccccc23)C1c1cccc(O)c1
InChIKey: HCYQYDUEACJRJG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 406.48, ALogP 4.08, HBA 4, HBD 2, PSA 82.63, QED 0.63
Compound (SMILES): CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(O)c2)N1C(=O)C(C)C
InChIKey: NWQGWFQMZIAQGH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 406.48, ALogP 3.94, HBA 4, HBD 2, PSA 82.63, QED 0.64
Compound (SMILES): CCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1c1cccc(O)c1
InChIKey: LOLFKKQHIFLOFL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 364.4, ALogP 3.21, HBA 3, HBD 3, PSA 93.63, QED 0.67
Compound (SMILES): CCCC(=O)N1C(C(=O)O)Cc2c([nH]c3ccccc23)C1c1cccc(O)c1
InChIKey: USZCECBAQAQMSU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 3453 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.43, ALogP 3.6, HBA 3, HBD 3, PSA 93.63, QED 0.65
Compound (SMILES): O=C(NCCO)C1Cc2c([nH]c3ccccc23)C(c2cccc(O)c2)N1
InChIKey: MJKDJLYKGAWSMR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.41, ALogP 1.59, HBA 4, HBD 5, PSA 97.38, QED 0.49
Compound (SMILES): Nn1c(C(F)(F)F)nc2ccccc2c1=O
InChIKey: VPEPFURGPALIFC-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa
Measurement: IC50 = 37860 nM (pChEMBL 4.420000076293945)
Descriptors: MW 229.16, ALogP 1.13, HBA 4, HBD 1, PSA 60.91, QED 0.69
Compound (SMILES): O=c1c2ccccc2nc(C(F)(F)F)n1-c1ccccc1
InChIKey: JRCSIJIHRYHSEY-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 290.24, ALogP 3.4, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): Cc1nc2ccccc2c(=O)n1N
InChIKey: IQOUPYQSZBDNAW-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa
Measurement: IC50 = 54890 nM (pChEMBL 4.260000228881836)
Descriptors: MW 175.19, ALogP 0.42, HBA 4, HBD 1, PSA 60.91, QED 0.59
Compound (SMILES): CS(=O)(=O)Nc1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: BKGANPOPWIVTHM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.46, ALogP 2.93, HBA 4, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): N#Cc1ccccc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: PAXROASBZHVQDR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 336.37, ALogP 3.43, HBA 3, HBD 0, PSA 61.17, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: HFWSBSZUEUHMRM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 325.38, ALogP 3.87, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): N#Cc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: UYBADSQQJKCRAJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.37, ALogP 3.43, HBA 3, HBD 0, PSA 61.17, QED 0.81
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: VYPDSHIQKOKLHK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 345.8, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)cc1
InChIKey: WHDYNTOHHUJBCQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 386.88, ALogP 5.88, HBA 4, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(F)cc1
InChIKey: FFBFTWHDFGXBAD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 370.42, ALogP 5.37, HBA 4, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1cccc(F)c1
InChIKey: IUZRAMZCEBNUIK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 370.42, ALogP 5.37, HBA 4, HBD 1, PSA 72.24, QED 0.4
Compound (SMILES): COc1cccc(C(=O)CC(Nc2ccc([N+](=O)[O-])cc2)C2CCCCC2)c1
InChIKey: FDNUEWAYXCBDDX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 382.46, ALogP 5.24, HBA 5, HBD 1, PSA 81.47, QED 0.38
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: CLZXITGNUVWIEP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 421.32, ALogP 6.54, HBA 4, HBD 1, PSA 72.24, QED 0.31
Compound (SMILES): NCCNC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(O)c2)N1
InChIKey: QCKCFJTWKWDFDH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.42, ALogP 1.55, HBA 4, HBD 5, PSA 103.17, QED 0.49
Compound (SMILES): CC(N)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1.Cl
InChIKey: AZJCZEZHRKVWAX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 369.85, ALogP 3.35, HBA 3, HBD 3, PSA 82.35, QED 0.65
Compound (SMILES): Cl.NCCC(=O)N1CCc2c([nH]c3c(Cl)cccc23)C1c1cccc(O)c1
InChIKey: KTHQMGRUOMWNKN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.85, ALogP 3.35, HBA 3, HBD 3, PSA 82.35, QED 0.66
Compound (SMILES): Nc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)cc1
InChIKey: ZHWJPDULTKWIKS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 417.9, ALogP 4.9, HBA 3, HBD 3, PSA 82.35, QED 0.41
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccc(N)cc1)C3c1cccc(O)c1
InChIKey: XWVIGTJYCYLBMO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.48, ALogP 4.55, HBA 3, HBD 3, PSA 82.35, QED 0.43
Compound (SMILES): Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: YKBACEIGOHYXAC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.26, ALogP 1.78, HBA 4, HBD 1, PSA 60.91, QED 0.66
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2nccs2)cc1
InChIKey: OFOCYFHKXGXVAH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.39, ALogP 3.82, HBA 5, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIKey: MMOUWYVYTVUFAB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 390.25, ALogP 4.32, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: KBJRDHJVDDPLHP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.45, ALogP 2.96, HBA 4, HBD 0, PSA 71.52, QED 0.75
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: WDODKHGJMPJXSR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.38, ALogP 3.87, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIKey: VYLIDXPHOVMXRB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 395.35, ALogP 4.46, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIKey: IOOPIIMCRMNFAG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 363.79, ALogP 4.35, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccccc1
InChIKey: PONOGVXIIRSESP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 352.43, ALogP 5.23, HBA 4, HBD 1, PSA 72.24, QED 0.42
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: QREDJWIIDQVKDI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.53, ALogP 6.9, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)C1CCCCC1)c1ccc(C2CCCCC2)cc1
InChIKey: HOXLYYDYYIXZOP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 434.58, ALogP 7.28, HBA 4, HBD 1, PSA 72.24, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2cccc([N+](=O)[O-])c2)c2cccc(F)c2)cc1
InChIKey: RVMQWZWBBBUEFH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): CN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: JTMSIENUWCQMKW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 664 nM (pChEMBL 6.179999828338623)
Descriptors: MW 312.8, ALogP 4.1, HBA 2, HBD 2, PSA 39.26, QED 0.71
Compound (SMILES): CCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: WCTKDNLFFHJUBH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 340.85, ALogP 4.88, HBA 2, HBD 2, PSA 39.26, QED 0.71
Compound (SMILES): Oc1cccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2Cc2ccccc2)c1
InChIKey: ZZWKDJKIXYXAOD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 388.9, ALogP 5.67, HBA 2, HBD 2, PSA 39.26, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C)C3c1cccc(O)c1
InChIKey: ZAFIZWDINNCNAQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 292.38, ALogP 3.76, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(Cc1ccccc1)C3c1cccc(O)c1
InChIKey: OQJGJXUXOAVASJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 12378 nM (pChEMBL 4.909999847412109)
Descriptors: MW 368.48, ALogP 5.33, HBA 2, HBD 2, PSA 39.26, QED 0.51
Compound (SMILES): COC(=O)C1=C2Nc3c(O)cccc3[C@]23CC[N+]2([O-])C[C@H](C(C)=O)[C@H]1C[C@H]32
InChIKey: IHIQBVVJOJVAEQ-WUYNXKEOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.41, ALogP 1.81, HBA 6, HBD 2, PSA 98.69, QED 0.36
Compound (SMILES): COC(=O)C1=C2Nc3c(O)cccc3[C@]23CCN2C[C@H](C(C)=O)[C@H]1C[C@@H]23
InChIKey: LNRAHCYSFBURKI-UVHYSYGYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 1.8, HBA 6, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1-c1nccs1
InChIKey: SCAGTMXIFFGCAD-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus Thermolysin
Measurement: IC50 = 76850 nM (pChEMBL 4.110000133514404)
Descriptors: MW 305.36, ALogP 3.51, HBA 5, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QGSLBCNJESNRTA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.25, ALogP 4.87, HBA 2, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: FZOJAYJACBTLNA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.44, ALogP 2.21, HBA 4, HBD 1, PSA 97.54, QED 0.81
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIKey: IYZWPZVSKDLRDH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.35, ALogP 4.58, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: MOVWOWCYKGIHBL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 387.45, ALogP 5.23, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CC(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: HPJPLTGQANPCBA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 353.39, ALogP 3.76, HBA 3, HBD 0, PSA 54.45, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc(C(F)(F)F)cc2)c2cccc(F)c2)cc1
InChIKey: GTKTZABDUWZNTK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.4, ALogP 6.58, HBA 2, HBD 1, PSA 29.1, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc(F)cc2)c2cccc(F)c2)cc1
InChIKey: FBLDDBTTXDBIGE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.4, ALogP 5.7, HBA 2, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)CC(Nc2ccc(F)c(F)c2)c2cccc(F)c2)cc1
InChIKey: CERYSTJXCNLSTB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 369.39, ALogP 5.84, HBA 2, HBD 1, PSA 29.1, QED 0.55
Compound (SMILES): O=C(CC(Nc1ccc([N+](=O)[O-])cc1)c1ccco1)c1ccc(Cl)cc1
InChIKey: QUJQBNBSMHJFAG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 370.79, ALogP 5.27, HBA 5, HBD 1, PSA 85.38, QED 0.35
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(CCN)C3c1cccc(O)c1.Cl
InChIKey: ILZIULCMOOXKIH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 321.42, ALogP 3.09, HBA 3, HBD 3, PSA 65.28, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(CCCN)C3c1cccc(O)c1.Cl
InChIKey: ZWHQHFRILQQPML-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.45, ALogP 3.48, HBA 3, HBD 3, PSA 65.28, QED 0.68
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(CCCCN)C3c1cccc(O)c1.Cl
InChIKey: WEBKXJQYYGVMJI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 349.48, ALogP 3.87, HBA 3, HBD 3, PSA 65.28, QED 0.61
Compound (SMILES): Cl.NCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: SEXCJDFKWPAKKO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 341.84, ALogP 3.43, HBA 3, HBD 3, PSA 65.28, QED 0.68
Compound (SMILES): Cl.NCCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: AOZHNKZMGVFBND-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 355.87, ALogP 3.82, HBA 3, HBD 3, PSA 65.28, QED 0.67
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c(=O)[nH]c1=O
InChIKey: MPDDAQPEONUSAZ-MIXAMLLLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 568.63, ALogP 4.73, HBA 7, HBD 3, PSA 138.69, QED 0.13