lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1nc2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)cnc3OCCOC)nc2c1CC
InChIKey: UKRJHUGUGVOKRF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 519.63, ALogP 1.12, HBA 10, HBD 1, PSA 135.54, QED 0.39
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)cnc3OCCOC)[nH]c(=O)c2nn1CC(C)C
InChIKey: KPSBFMNMIOHYPY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 533.66, ALogP 1.36, HBA 10, HBD 1, PSA 135.54, QED 0.38
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1
InChIKey: NIBCDDKWFDEBEP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 565.7, ALogP 2.91, HBA 9, HBD 1, PSA 126.31, QED 0.31
Compound (SMILES): CCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1
InChIKey: RQYWQMXXGVLLGB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 533.66, ALogP 1.51, HBA 10, HBD 1, PSA 135.54, QED 0.39
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCC(C)C)[nH]c(=O)c2nn1CCOC
InChIKey: OVICJVOCLHPFFM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 547.68, ALogP 1.75, HBA 10, HBD 1, PSA 135.54, QED 0.38
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCc3ccccn3)[nH]c(=O)c2nn1CCOC
InChIKey: PSPQMORJBNHUIA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 582.69, ALogP 1.69, HBA 11, HBD 1, PSA 148.43, QED 0.28
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1CCOC
InChIKey: VYFHWUGIGFPUHL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 549.65, ALogP 0.74, HBA 11, HBD 1, PSA 144.77, QED 0.32
Compound (SMILES): CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCOC)nc2c(=O)[nH]1
InChIKey: YPFZMBHKIVDSNR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 519.63, ALogP 1.12, HBA 10, HBD 1, PSA 135.54, QED 0.42
Compound (SMILES): CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCN(C)C)nc2c(=O)[nH]1
InChIKey: KYLOFMQLLNEPBT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 560.73, ALogP 1.81, HBA 10, HBD 1, PSA 129.55, QED 0.33
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCC(C)C)[nH]c(=O)c2nn1CCCN(C)C
InChIKey: MQVGFNWZZYYIDF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 574.75, ALogP 2.06, HBA 10, HBD 1, PSA 129.55, QED 0.35
Compound (SMILES): CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CCN(S(C)(=O)=O)CC3)nc2c(=O)[nH]1
InChIKey: XHEWFWLSKNTLNI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 650.83, ALogP 1.85, HBA 11, HBD 1, PSA 163.69, QED 0.3
Compound (SMILES): CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CCN(C)CC3)nc2c(=O)[nH]1
InChIKey: PAACLERUPHTROS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 586.76, ALogP 2.52, HBA 10, HBD 1, PSA 129.55, QED 0.36
Compound (SMILES): CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)Nc1c(C(N)=O)nn(C2CNC2)c1CC
InChIKey: NCPKWKYTHFNNKT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.64, ALogP 0.06, HBA 10, HBD 3, PSA 164.78, QED 0.38
Compound (SMILES): CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1C(=O)Nc1c(C(N)=O)nn(C2CN(C)C2)c1CC
InChIKey: LUZJBGZNFKGQOP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 548.67, ALogP 0.4, HBA 10, HBD 2, PSA 155.99, QED 0.43
Compound (SMILES): CCCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(C3CN(C)C3)nc2c(=O)[nH]1
InChIKey: COVMDAYFLBAMRZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 558.71, ALogP 1.74, HBA 10, HBD 1, PSA 129.55, QED 0.37
Compound (SMILES): CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(CCN3CCOCC3)nc2c(=O)[nH]1
InChIKey: WPJWZCHYDYHXID-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 574.71, ALogP 0.8, HBA 11, HBD 1, PSA 138.78, QED 0.37
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCC3CC3)[nH]c(=O)c2nn1CCN1CCOCC1
InChIKey: ZRTIJGMCEJMQLC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 600.75, ALogP 1.19, HBA 11, HBD 1, PSA 138.78, QED 0.34
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3OCCOC)[nH]c(=O)c2nn1CCN1CCOCC1
InChIKey: BRDGNWHBTPYKFM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 604.73, ALogP 0.43, HBA 12, HBD 1, PSA 148.01, QED 0.29
Compound (SMILES): CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c3n(nc2c(=O)[nH]1)CCCC3
InChIKey: HOSMUHIWLUWYCF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 487.59, ALogP 1.24, HBA 9, HBD 1, PSA 126.31, QED 0.55
Compound (SMILES): CCCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c3n(nc2c(=O)[nH]1)CCCC3
InChIKey: LWDOPFCOFQXPFZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 2.47 nM (pChEMBL 8.609999656677246)
Descriptors: MW 501.61, ALogP 1.63, HBA 9, HBD 1, PSA 126.31, QED 0.52
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc(OCCOC)c(-c3nc4c5n(nc4c(=O)[nH]3)CCCC5)c2)CC1
InChIKey: CVFPIXKMEFAIKC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 517.61, ALogP 0.87, HBA 10, HBD 1, PSA 135.54, QED 0.43
Compound (SMILES): CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c3n(nc2c(=O)[nH]1)CCCC3C
InChIKey: NFEUJXUJQIRMLU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 501.61, ALogP 1.8, HBA 9, HBD 1, PSA 126.31, QED 0.54
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc(OCCOC)c(-c3nc4c5n(nc4c(=O)[nH]3)CCCC5C)c2)CC1
InChIKey: YZIHTESSIPQRSR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 isolated from corpus cavernosum after 30 to 60 mins by scintillation counting method
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 531.64, ALogP 1.43, HBA 10, HBD 1, PSA 135.54, QED 0.43
Compound (SMILES): Nc1nc2ncc(CNCCN3CCC(SC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4O)CC3)nc2c(=O)[nH]1
InChIKey: KWIHONXLDHOYOZ-YMYXXHFHSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Inhibition of Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and [32P]-ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 584.67, ALogP -1.38, HBA 16, HBD 6, PSA 232.13, QED 0.12
Compound (SMILES): CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
InChIKey: LXHMIPYFQUZUMS-FUKGTJLDSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and ATP by fluorometric analysis
Measurement: Kd = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 628.72, ALogP -1.02, HBA 16, HBD 7, PSA 247.81, QED 0.16
Compound (SMILES): Nc1nc2ncc(COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc2c(=O)[nH]1
InChIKey: KGQUYNXSNQRMDB-SUGPNEFASA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to Escherichia coli HPPK using 6-hydroxymethyl-7,8-dihydropterin as substrate and ATP by fluorometric analysis
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 762.31, ALogP -1.68, HBA 22, HBD 9, PSA 412.21, QED 0.07
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: RJZRAQCJBYKZLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using poly(Glu,Tyr)4:1 as substrate and [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 422.87, ALogP 5.94, HBA 5, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): C#Cc1cccc(Nc2ncnc3sc(C(=O)c4cc5ccccc5[nH]4)cc23)c1
InChIKey: IQQUFFPEUPNLMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using poly(Glu,Tyr)4:1 as substrate and [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 394.46, ALogP 5.13, HBA 5, HBD 2, PSA 70.67, QED 0.33
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2c(Nc3ccc(OCc4cccc(F)c4)cc3Cl)ncnc2s1
InChIKey: OUSGYRCDSMTCJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using poly(Glu,Tyr)4:1 as substrate and [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 529, ALogP 7.52, HBA 6, HBD 2, PSA 79.9, QED 0.21
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2c(Nc3cccc(Cl)c3)ncnc2s1
InChIKey: YGSAZOCXJDIJLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in EGF-stimulated human A431 cells after 1 hr by immunoblotting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.88, ALogP 5.8, HBA 5, HBD 2, PSA 70.67, QED 0.37
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2c(Nc3ccc(F)cc3)ncnc2s1
InChIKey: OOJCXKRYYHGMOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using poly(Glu,Tyr)4:1 as substrate and [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.43, ALogP 5.29, HBA 5, HBD 2, PSA 70.67, QED 0.41
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: ZWJABXBGZUCAAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in EGF-stimulated human A431 cells after 1 hr by immunoblotting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.87, ALogP 5.65, HBA 6, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4s3)cc2c1
InChIKey: PJHRRMICMJBPRK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using poly(Glu,Tyr)4:1 as substrate and [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 452.9, ALogP 5.95, HBA 6, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(c1cc2ccccc2s1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
InChIKey: KFCRTTVBDHATAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR using poly(Glu,Tyr)4:1 as substrate and [gamma33P]ATP after 60 mins by scintillation counting
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 439.92, ALogP 6.67, HBA 6, HBD 1, PSA 54.88, QED 0.32
Compound (SMILES): Cl.c1ccc2c(c1)cnn2CC1=NCCN1
InChIKey: QWSLIGCPUINPNK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 200.25, ALogP 1.04, HBA 4, HBD 1, PSA 42.21, QED 0.79
Compound (SMILES): Cc1cccc2c1cnn2CC1=NCCN1.Cl
InChIKey: LZZJUYONJYCFNG-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 214.27, ALogP 1.35, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): Cl.Clc1cccc2c1cnn2CC1=NCCN1
InChIKey: MJHAMJXZSWMISX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 234.69, ALogP 1.69, HBA 4, HBD 1, PSA 42.21, QED 0.86
Compound (SMILES): Cc1cccc2cnn(CC3=NCCN3)c12.Cl
InChIKey: JTONPIURNMAKCX-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 214.27, ALogP 1.35, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): Cl.Clc1cccc2cnn(CC3=NCCN3)c12
InChIKey: VWSKPTYMUXHYOT-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 234.69, ALogP 1.69, HBA 4, HBD 1, PSA 42.21, QED 0.86
Compound (SMILES): Cl.Fc1cccc2cnn(CC3=NCCN3)c12
InChIKey: FFPUJQZXOIQVNA-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 218.24, ALogP 1.18, HBA 4, HBD 1, PSA 42.21, QED 0.82
Compound (SMILES): Cl.c1ccc2c(c1)nnn2CC1=NCCN1
InChIKey: IUYPNGLDPSKGOB-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [3H]clonidine from imidazoline I1 receptor in Sprague-Dawley rat kidney membranes after 45 mins by scintillation counting
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 201.23, ALogP 0.43, HBA 5, HBD 1, PSA 55.1, QED 0.77
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: HJUXEQPTXUOUOQ-SNPVRQPZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in C57BL/6 mouse brain homogenate
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 503.73, ALogP 7.59, HBA 4, HBD 0, PSA 47.24, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: GQGFTACYWTUWFF-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 489.7, ALogP 7.57, HBA 4, HBD 1, PSA 56.03, QED 0.2
Compound (SMILES): CN(C)CCCNc1nc(NCc2ccc(Cl)cc2)nc(NCc2ccc(Cl)cc2)n1
InChIKey: MFXWBJNCLPUUHV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 460.41, ALogP 4.77, HBA 7, HBD 3, PSA 78, QED 0.36
Compound (SMILES): CN(C)CCCNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1
InChIKey: ZOJBIQIDWSBSBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 427.5, ALogP 3.74, HBA 7, HBD 3, PSA 78, QED 0.4
Compound (SMILES): CN(C)CCCNc1nc(NCc2ccc(Cl)cc2Cl)nc(NCc2ccc(Cl)cc2Cl)n1
InChIKey: SRSGYLCJGXDIJZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.3, ALogP 6.07, HBA 7, HBD 3, PSA 78, QED 0.26
Compound (SMILES): CN(C)CCCNc1nc(NCc2ccc(F)cc2F)nc(NCc2ccc(F)cc2F)n1
InChIKey: DOVCOPJVMPZHPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 463.48, ALogP 4.02, HBA 7, HBD 3, PSA 78, QED 0.29
Compound (SMILES): CN(C)CCCNc1nc(NCc2ccc(C(F)(F)F)cc2)nc(NCc2ccc(C(F)(F)F)cc2)n1
InChIKey: XGJLXNSFHIIVQQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 527.52, ALogP 5.5, HBA 7, HBD 3, PSA 78, QED 0.22
Compound (SMILES): CN(C)CCCNc1nc(NCc2ccc3c(c2)OCO3)nc(NCc2ccc3c(c2)OCO3)n1
InChIKey: GFCNYOGZIWLIOS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.54, ALogP 2.92, HBA 11, HBD 3, PSA 114.92, QED 0.35
Compound (SMILES): COC(=O)c1ccc(CNc2nc(NCCCN(C)C)nc(NCc3ccc(C(=O)OC)cc3)n2)cc1
InChIKey: ZBYDVNOZLVQBEI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 507.6, ALogP 3.03, HBA 11, HBD 3, PSA 130.6, QED 0.23
Compound (SMILES): CN(C)CCCNc1nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1
InChIKey: UCQUJNSURCNKTH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 753.89, ALogP 6.61, HBA 9, HBD 1, PSA 66.9, QED 0.11
Compound (SMILES): CN(C)CCCNc1nc(N2CCc3[nH]c4ccccc4c3C2)nc(N2CCc3[nH]c4ccccc4c3C2)n1
InChIKey: FUTWINOOAAMVAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in Xenopus laevis oocytes assessed as blockage of capsaicin-induced current at holding potential -60 mV by two-microelectrode voltage -clamp amplifier
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 521.67, ALogP 4.32, HBA 7, HBD 3, PSA 92, QED 0.27
Compound (SMILES): CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: KRHKMPRQYBUIPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 49400 nM (pChEMBL 4.309999942779541)
Descriptors: MW 301.3, ALogP 2.34, HBA 6, HBD 2, PSA 103.54, QED 0.66
Compound (SMILES): CCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: YVGCOQPYXUZHJT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 315.33, ALogP 2.73, HBA 6, HBD 2, PSA 103.54, QED 0.65
Compound (SMILES): CCCC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: IHQJLWHPJJPTHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 329.36, ALogP 3.12, HBA 6, HBD 2, PSA 103.54, QED 0.62
Compound (SMILES): CC(C)C(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: YCZLCDRJZPTZOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 329.36, ALogP 2.97, HBA 6, HBD 2, PSA 103.54, QED 0.65
Compound (SMILES): CC(C)CC(=O)Oc1ccc(COC(=O)Nc2ccncc2N)cc1
InChIKey: MSEXKIUIYHEUGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.38, ALogP 3.36, HBA 6, HBD 2, PSA 103.54, QED 0.62
Compound (SMILES): Nc1cnccc1NC(=O)OCc1ccc(OC(=O)C2CCCC2)cc1
InChIKey: JTAWXRRJSPGSFD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 355.39, ALogP 3.51, HBA 6, HBD 2, PSA 103.54, QED 0.63
Compound (SMILES): COc1cccc(C(=O)Oc2ccc(COC(=O)Nc3ccncc3N)cc2)c1
InChIKey: QCELNBLCEBFBCS-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 61700 nM (pChEMBL 4.210000038146973)
Descriptors: MW 393.4, ALogP 3.64, HBA 7, HBD 2, PSA 112.77, QED 0.49
Compound (SMILES): Nc1cnccc1NC(=O)OCc1ccc(OC(=O)Cc2ccccc2)cc1
InChIKey: XWRKSVOQSFYXME-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as a substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 377.4, ALogP 3.56, HBA 6, HBD 2, PSA 103.54, QED 0.5
Compound (SMILES): CC(C)C(=O)OCCOC(=O)Nc1ccncc1N
InChIKey: IGEZUBSIANSIHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 267.29, ALogP 1.41, HBA 6, HBD 2, PSA 103.54, QED 0.62
Compound (SMILES): COC(=O)Nc1ccncc1NC(=O)OC
InChIKey: JUMJIZFRFXWWFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 225.2, ALogP 1.44, HBA 5, HBD 2, PSA 89.55, QED 0.79
Compound (SMILES): COC(=O)Nc1ccncc1N
InChIKey: WADZRHBGMFVDKY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 167.17, ALogP 0.84, HBA 4, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): CC(=O)Nc1ccncc1N
InChIKey: NAAZXRDKBDXLMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 61300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 151.17, ALogP 0.62, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): CC(=O)Nc1ccncc1NC(C)=O
InChIKey: FEDHNDKAGDAMOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 193.21, ALogP 1, HBA 3, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): CC(C)OC(=O)CCC(=O)Nc1ccncc1N
InChIKey: BRVBUPSYMIJBAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Type V-S acetylcholinesterase using acetylcholine iodide as substrate by spectrophotometric Ellman's assay
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.29, ALogP 1.33, HBA 5, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): CC(=O)c1nc(C(=O)NCCc2c[nH]c3ccccc23)cc2c1[nH]c1ccccc12
InChIKey: PCOBOAPRWGQQGA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293 cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 396.45, ALogP 4.37, HBA 3, HBD 3, PSA 90.64, QED 0.39
Compound (SMILES): Cc1cn([C@H]2C[C@H](NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: IEXDOTKWPMIARU-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.81, ALogP 1.99, HBA 6, HBD 4, PSA 125.45, QED 0.55
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=S
InChIKey: VATKQWWQEVEVTL-ARFHVFGLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 419.89, ALogP 2.65, HBA 8, HBD 2, PSA 97.96, QED 0.63
Compound (SMILES): Cc1cn([C@H]2C[C@H](Nc3nnnn3-c3ccc(Cl)c(C(F)(F)F)c3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JYARFFVISXLCCJ-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 487.83, ALogP 1.25, HBA 10, HBD 3, PSA 139.95, QED 0.49
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3nnnc3NCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: TWXGRDUQWWJONO-RRFJBIMHSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.41, ALogP -0.04, HBA 10, HBD 3, PSA 139.95, QED 0.52
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: IJDGQXGQAWBJEG-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I4S1
Assay: Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.88, ALogP 2.15, HBA 6, HBD 4, PSA 108.38, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CNc3nnnn3-c3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIKey: CUQUYBGGVVOGIK-BFHYXJOUSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 487.83, ALogP 1.25, HBA 10, HBD 3, PSA 139.95, QED 0.49
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=S
InChIKey: ZOSAVGSYBNMSTG-MJBXVCDLSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.95, ALogP 3.52, HBA 6, HBD 4, PSA 91.31, QED 0.48
Compound (SMILES): Cc1cn([C@@H]2C[C@H](O)[C@@H](Cn3cc(-c4ccc(Cl)cc4)nn3)O2)c(=O)[nH]c1=O
InChIKey: DLAILBGQXYXVQI-XHSDSOJGSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.83, ALogP 1.11, HBA 8, HBD 2, PSA 115.03, QED 0.67
Compound (SMILES): Cc1cn([C@@H]2C[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: WWMWBLWTLDFTOG-XHSDSOJGSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 403.83, ALogP 1.28, HBA 8, HBD 2, PSA 115.03, QED 0.68
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c(O)c1
InChIKey: VNYLJYFMZAOGDD-NGYBGAFCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 11830 nM (pChEMBL 4.929999828338623)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.6
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O
InChIKey: VWILNSRDEYQMBQ-RQZCQDPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.3, ALogP 2, HBA 6, HBD 2, PSA 87.71, QED 0.71
Compound (SMILES): Oc1ccc(/C=N/Nc2nccnc2Cl)c(O)c1
InChIKey: ZZGUTSFAPDWRMW-GIDUJCDVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.67, ALogP 1.99, HBA 6, HBD 3, PSA 90.63, QED 0.58
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccccc12
InChIKey: RUBBXXFQGVQOIZ-LICLKQGHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 373.39, ALogP 2.21, HBA 7, HBD 0, PSA 110.18, QED 0.39
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cc(Br)ccc12
InChIKey: IGRMDRYWKAMMRV-QGMBQPNBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cccc(Br)c12
InChIKey: WEURBRGTQPWYJY-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Br)cc12
InChIKey: DENMXNSYDWJPQR-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 452.29, ALogP 2.97, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2c(C)cccc12
InChIKey: SGYSMBDXOMNWOM-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.42, ALogP 2.51, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): Cc1ccc2c(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cnn2c1
InChIKey: CFAWVGOTSMTFFS-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 2.51, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cccc(C)c12
InChIKey: BQNSXVKUGOBQOJ-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 2.51, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: AVJXCEQSSOGOQN-VCHYOVAHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.42, ALogP 2.51, HBA 7, HBD 0, PSA 110.18, QED 0.38
Compound (SMILES): CCc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: LITSNHXHGRYOGH-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.45, ALogP 2.77, HBA 7, HBD 0, PSA 110.18, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(F)(F)F)cc12
InChIKey: CZJQJAVLXVNTIN-ZVBGSRNCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.39, ALogP 3.22, HBA 7, HBD 0, PSA 110.18, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3ccccc3)cc12
InChIKey: NPQQVUDNPQABMN-OEAKJJBVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.49, ALogP 3.87, HBA 7, HBD 0, PSA 110.18, QED 0.25
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(I)cc12
InChIKey: LDEHBRLTWNLYPK-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.29, ALogP 2.81, HBA 7, HBD 0, PSA 110.18, QED 0.23
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)cc12
InChIKey: YSCZFKBIFIGPES-GIJQJNRQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 407.84, ALogP 2.86, HBA 7, HBD 0, PSA 110.18, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C3CC3)cc12
InChIKey: OSRZZOJGPMQKEH-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.46, ALogP 3.08, HBA 7, HBD 0, PSA 110.18, QED 0.35
Compound (SMILES): C=Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: HEVUMXVYZQAWFQ-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.43, ALogP 2.85, HBA 7, HBD 0, PSA 110.18, QED 0.36
Compound (SMILES): C#Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: ADGIJJMDIJFDPZ-YBFXNURJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 397.42, ALogP 2.19, HBA 7, HBD 0, PSA 110.18, QED 0.28
Compound (SMILES): COC(=O)c1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: KEAZFPHCLNIKKV-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.43, ALogP 1.99, HBA 9, HBD 0, PSA 136.48, QED 0.25
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(N)=O)cc12
InChIKey: IKKYNZZKVPZLTE-DJKKODMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 416.42, ALogP 1.3, HBA 8, HBD 1, PSA 153.27, QED 0.36
Compound (SMILES): CNC(=O)c1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2c1
InChIKey: NRLHTGKMFUJGBC-KEBDBYFISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.45, ALogP 1.57, HBA 8, HBD 1, PSA 139.28, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C(=O)N(C)C)cc12
InChIKey: HPLAJGFZBUJDIN-RGVLZGJSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.47, ALogP 1.91, HBA 8, HBD 0, PSA 130.49, QED 0.32
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12
InChIKey: XMUMBKFOUOBSOO-VXLYETTFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha E545K mutant using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 398.4, ALogP 2.08, HBA 8, HBD 0, PSA 133.97, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cc(F)c(C#N)cc12
InChIKey: UYIHXZNVMQODPK-DNTJNYDQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3K p110alpha using L-alpha-phosphatidylinositol as substrate and [gamma33P]ATP after 60 mins by thin layer chromatographic technique
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 416.39, ALogP 2.22, HBA 8, HBD 0, PSA 133.97, QED 0.36