lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: NFHWBZUYHNSKBC-UHFFFAOYSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01543
Assay: Inhibition of transcriptional activity of full-length EWS-FLI1 (unknown origin) expressed in COS7 cells by NR0B1-luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.22, ALogP 3.45, HBA 4, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): CN(C)c1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: VOCLXCQELMHFCI-UHFFFAOYSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01543
Assay: Inhibition of transcriptional activity of full-length EWS-FLI1 (unknown origin) expressed in COS7 cells by NR0B1-luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.24, ALogP 3.47, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): CN(C(=O)CCCCCNC(=O)CCCC[C@H]1SCC2NC(=O)NC21)c1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1
InChIKey: BNRAAOGEEJZWFD-SPHXDRBSSA-N
Target: Friend leukemia integration 1 transcription factor (Proto-oncogene Fli-1)/RNA-binding protein EWS (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q01543
Assay: Binding affinity to purified recombinant EWS-FLI1 (unknown origin) after 1 hr by colorimetric phosphatase assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 704.68, ALogP 4.77, HBA 7, HBD 5, PSA 156.94, QED 0.1
Compound (SMILES): COc1ccc(NC(=O)CNc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: YQKLSVNIILKFHD-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 424.85, ALogP 2.82, HBA 7, HBD 3, PSA 113.93, QED 0.44
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-GFCCVEGCSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-LBPRGKRZSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)CNc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: BXGYEZMSXWEQLG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 382.42, ALogP 2.29, HBA 7, HBD 3, PSA 113.93, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: UBBCZBKJYNXHGT-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 396.45, ALogP 2.68, HBA 7, HBD 3, PSA 113.93, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: UBBCZBKJYNXHGT-LBPRGKRZSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.45, ALogP 2.68, HBA 7, HBD 3, PSA 113.93, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)[C@@H](CC(C)C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: BZWQRKOJTRFTAR-LJQANCHMSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 438.53, ALogP 3.71, HBA 7, HBD 3, PSA 113.93, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)CNc2nc3c(cnn3C(C)C)c(=O)[nH]2)cc1
InChIKey: WNXOVJLOZURJDQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 356.39, ALogP 1.76, HBA 7, HBD 3, PSA 113.93, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3C(C)C)c(=O)[nH]2)cc1
InChIKey: KLHLRJAOLFHKPQ-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 370.41, ALogP 2.15, HBA 7, HBD 3, PSA 113.93, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3CC(C)C)c(=O)[nH]2)cc1
InChIKey: HYAURFVVGMGLEA-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 384.44, ALogP 2.22, HBA 7, HBD 3, PSA 113.93, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)Nc1ccc(F)cc1
InChIKey: PHOLETOBPNCLGG-LLVKDONJSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.42, ALogP 2.81, HBA 6, HBD 3, PSA 104.7, QED 0.63
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2-3)[nH]1)C(C)C
InChIKey: JXWLEZURBXBGKR-CUPIEXAXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 736.87, ALogP 6.2, HBA 8, HBD 4, PSA 174.64, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(=O)c4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4oc3c2)[nH]1)C(C)C
InChIKey: MLMNGONWXBBVRE-ANFUHZJESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 780.88, ALogP 5.81, HBA 10, HBD 4, PSA 204.85, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCn1ccnc1/C=N/O)CC2
InChIKey: TYWLBYVNCQWORN-TURZUDJPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 448.57, ALogP 4.53, HBA 7, HBD 1, PSA 72.11, QED 0.21
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCn1ccnc1/C=N/O)CC2
InChIKey: BCLNLHPADHWIJF-ZTKZIYFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 462.59, ALogP 4.92, HBA 7, HBD 1, PSA 72.11, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(SCCc2ccccc2)c2nonc12
InChIKey: PQOOKVXULBWFTC-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 301.33, ALogP 3.47, HBA 6, HBD 0, PSA 82.06, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(SCCCc2ccccc2)c2nonc12
InChIKey: QDBUFXSPJYEOLJ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.35, ALogP 3.86, HBA 6, HBD 0, PSA 82.06, QED 0.3
Compound (SMILES): O=C(O)c1ccccc1Sc1ccc([N+](=O)[O-])c2nonc12
InChIKey: MLIIQNSNDFTFSE-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 317.28, ALogP 2.98, HBA 7, HBD 1, PSA 119.36, QED 0.58
Compound (SMILES): O=C(O)c1cccc(Sc2ccc([N+](=O)[O-])c3nonc23)c1
InChIKey: PHOIPQPIYYJIGS-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.28, ALogP 2.98, HBA 7, HBD 1, PSA 119.36, QED 0.58
Compound (SMILES): O=C(O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CCBCIUCJBLCKON-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 317.28, ALogP 2.98, HBA 7, HBD 1, PSA 119.36, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: MZIFVOPRDJZUBM-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 345.34, ALogP 3.46, HBA 8, HBD 0, PSA 108.36, QED 0.39
Compound (SMILES): NC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: WAEXQARWDFRTHA-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.3, ALogP 2.38, HBA 7, HBD 1, PSA 125.15, QED 0.58
Compound (SMILES): O=C(NO)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: YKMQHZRYJDXZMO-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.3, ALogP 2.4, HBA 8, HBD 2, PSA 131.39, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: LSUDCGOMNCZIPR-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 344.35, ALogP 2.98, HBA 7, HBD 0, PSA 102.37, QED 0.53
Compound (SMILES): CONC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: VNPZZVYHNCQCBR-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.32, ALogP 2.57, HBA 8, HBD 1, PSA 120.39, QED 0.55
Compound (SMILES): O=C(NOC1CCCCO1)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: SQTNQISEVXUUSS-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 416.42, ALogP 3.47, HBA 9, HBD 1, PSA 129.62, QED 0.47
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: WYEGTRACGXRRRL-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.42, ALogP 4.14, HBA 8, HBD 1, PSA 120.39, QED 0.35
Compound (SMILES): O=C(NCCO)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: OSFMTCRLNPGIAY-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.35, ALogP 2, HBA 8, HBD 2, PSA 131.39, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CKGXZOIPFPSMTP-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.42, ALogP 2.57, HBA 8, HBD 1, PSA 114.4, QED 0.49
Compound (SMILES): O=C(O)Cc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CYMROBRKOJVEHN-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 331.31, ALogP 2.91, HBA 7, HBD 1, PSA 119.36, QED 0.56
Compound (SMILES): O=C(O)CCc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: WBUHQOODYLZMFJ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 345.34, ALogP 3.3, HBA 7, HBD 1, PSA 119.36, QED 0.53
Compound (SMILES): O=C(CCc1ccc(Sc2ccc([N+](=O)[O-])c3nonc23)cc1)NOCc1ccccc1
InChIKey: VRRUCZGMOFIENP-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.48, ALogP 4.46, HBA 8, HBD 1, PSA 120.39, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: OVQUYQRENLPNIV-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.31, ALogP 3.12, HBA 7, HBD 1, PSA 119.36, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: CWAXMJFTWWSOPU-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.36, ALogP 3.6, HBA 8, HBD 0, PSA 108.36, QED 0.28
Compound (SMILES): O=C(NOCc1ccccc1)c1ccc(CSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: YHACPSGETGQJRN-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.45, ALogP 4.28, HBA 8, HBD 1, PSA 120.39, QED 0.25
Compound (SMILES): CONC(=O)c1ccc(CCSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: FAWDULVZIAWLBN-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.38, ALogP 2.76, HBA 8, HBD 1, PSA 120.39, QED 0.38
Compound (SMILES): COC(=O)CCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LXXBMXMHSHQAJL-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.27, ALogP 1.79, HBA 8, HBD 0, PSA 108.36, QED 0.35
Compound (SMILES): CC(=O)NCCSc1ccc([N+](=O)[O-])c2nonc12
InChIKey: IYPIJXCKHIHDMJ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 282.28, ALogP 1.36, HBA 7, HBD 1, PSA 111.16, QED 0.38
Compound (SMILES): O=C(CCSc1ccc([N+](=O)[O-])c2nonc12)NCCO
InChIKey: VXFVBFNBUAVFFG-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 312.31, ALogP 0.72, HBA 8, HBD 2, PSA 131.39, QED 0.43
Compound (SMILES): O=C1CCN(CCSc2ccc([N+](=O)[O-])c3nonc23)CC1
InChIKey: WOUWWOVYUHXLPN-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 322.35, ALogP 1.89, HBA 8, HBD 0, PSA 102.37, QED 0.47
Compound (SMILES): O=C1CCN(C(=O)CCSc2ccc([N+](=O)[O-])c3nonc23)CC1
InChIKey: XJYDVCAQRNULPM-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.36, ALogP 1.8, HBA 8, HBD 0, PSA 119.44, QED 0.45
Compound (SMILES): COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OC(C)(C)C
InChIKey: NUHHWMFKOSLGMZ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 398.4, ALogP 2.29, HBA 10, HBD 1, PSA 146.69, QED 0.33
Compound (SMILES): COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OCc1ccccc1
InChIKey: GRYYOMJWZHIYKM-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.41, ALogP 2.69, HBA 10, HBD 1, PSA 146.69, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(SCC2CCCCC2)c2nonc12
InChIKey: OMZFQVHXSIWEMH-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.35, ALogP 3.8, HBA 6, HBD 0, PSA 82.06, QED 0.48
Compound (SMILES): CC(C)(C)Sc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LASORFRISMGVDN-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 253.28, ALogP 3.02, HBA 6, HBD 0, PSA 82.06, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(SCC(O)CO)c2nonc12
InChIKey: BVBLOCJINHBTAU-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 271.25, ALogP 0.58, HBA 8, HBD 2, PSA 122.52, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(SCCCCO)c2nonc12
InChIKey: CUXNWDDDUWTHDH-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.28, ALogP 2, HBA 7, HBD 1, PSA 102.29, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(SCCCCCCCCO)c2nonc12
InChIKey: HSFLLVISZUEUFL-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.39, ALogP 3.56, HBA 7, HBD 1, PSA 102.29, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc([S+]([O-])CCCCCCO)c2nonc12
InChIKey: OHUSMPUFFBLOSA-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.34, ALogP 1.79, HBA 7, HBD 1, PSA 125.35, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)CCCCCCO)c2nonc12
InChIKey: PTYKXUOZNAPRFL-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 329.33, ALogP 1.46, HBA 8, HBD 1, PSA 136.43, QED 0.44
Compound (SMILES): O=S(=O)(O)c1ccc(SCCCCCCO)c2nonc12
InChIKey: JEYWCSJWNGSMCV-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 2.11, HBA 7, HBD 2, PSA 113.52, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCCCO)c2nonc12
InChIKey: DWMPVGIIXUFRDI-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 280.28, ALogP 2.1, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): O=C([O-])C(Cl)(Cl)C(=O)[O-].[Na+].[Na+]
InChIKey: XNANZUOTVJZZSB-UHFFFAOYSA-L
Target: Serine racemase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZX7
Assay: Inhibition of mouse serine racemase by Lineweaver-Burk plot
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 172.95, ALogP 0.33, HBA 2, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=C1C2Cc3ccccc3CN2C(=O)N1CCCN1Cc2ccccc2C1
InChIKey: AAIMRBAZLJIYQI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 361.45, ALogP 2.78, HBA 3, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): CN(CCCN1CCc2c([nH]c3ccccc23)C1)Cc1ccccc1
InChIKey: CEFYRHKEFRHEIC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 333.48, ALogP 4.05, HBA 2, HBD 1, PSA 22.27, QED 0.74
Compound (SMILES): CN(CCCN1CCc2c([nH]c3ccccc23)C1c1ccccc1)Cc1ccccc1
InChIKey: YGMOUIUWBGYGMW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 409.58, ALogP 5.64, HBA 2, HBD 1, PSA 22.27, QED 0.43
Compound (SMILES): CN(CCCN1CCc2[nH]c3ccccc3c2C1)Cc1ccccc1
InChIKey: JPLWPZMPZMLUDQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.48, ALogP 4.05, HBA 2, HBD 1, PSA 22.27, QED 0.74
Compound (SMILES): CN(CCCN1CCc2oc3ccccc3c2C1)Cc1ccccc1
InChIKey: LAEZOUGAISLBDR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 334.46, ALogP 4.31, HBA 3, HBD 0, PSA 19.62, QED 0.67
Compound (SMILES): CN(CCCN1c2ccccc2Oc2ccccc21)Cc1ccccc1
InChIKey: YPELZZYTGMXFOX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 344.46, ALogP 5.45, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): CN(CCCN1c2ccccc2Sc2ccccc21)Cc1ccccc1
InChIKey: FIKKAIJRVLNWOS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 360.53, ALogP 5.81, HBA 3, HBD 0, PSA 6.48, QED 0.55
Compound (SMILES): CN(CCCn1c(=O)oc2cc3c(cc21)C(c1ccccc1)CC3=O)Cc1ccccc1
InChIKey: SRRZCSAXSHSITO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.52, ALogP 4.83, HBA 5, HBD 0, PSA 55.45, QED 0.42
Compound (SMILES): CN(CCCn1c(=O)oc2cc3c(cc21)C(c1ccc(Cl)cc1)CC3=O)Cc1ccccc1
InChIKey: CZTFOTNNGVFDEU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.96, ALogP 5.49, HBA 5, HBD 0, PSA 55.45, QED 0.37
Compound (SMILES): CN(CCCN1CCc2c([nH]c3ccccc23)C1)CCc1ccccc1
InChIKey: YKXWZQXJSLUKEV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 347.51, ALogP 4.09, HBA 2, HBD 1, PSA 22.27, QED 0.7
Compound (SMILES): CN(CCCN1CCc2c([nH]c3ccccc23)C1c1ccccc1)CCc1ccccc1
InChIKey: VTCDQYAWFPIBBB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.6, ALogP 5.68, HBA 2, HBD 1, PSA 22.27, QED 0.39
Compound (SMILES): CN(CCCN1CCc2[nH]c3ccccc3c2C1)CCc1ccccc1
InChIKey: BDDGECODLJBRCR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 347.51, ALogP 4.09, HBA 2, HBD 1, PSA 22.27, QED 0.7
Compound (SMILES): CN(CCCN1CCc2oc3ccccc3c2C1)CCc1ccccc1
InChIKey: FISMYRQXBFPFIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 348.49, ALogP 4.36, HBA 3, HBD 0, PSA 19.62, QED 0.63
Compound (SMILES): CN(CCCN1c2ccccc2Oc2ccccc21)CCc1ccccc1
InChIKey: ZJEUSMOJVJPSNI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.49, ALogP 5.5, HBA 3, HBD 0, PSA 15.71, QED 0.55
Compound (SMILES): CN(CCCN1c2ccccc2Sc2ccccc21)CCc1ccccc1
InChIKey: CSIMUUIYWVKULR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.55, ALogP 5.85, HBA 3, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): c1ccc2c3c([nH]c2c1)CN(CCCN1CCCC1)CC3
InChIKey: NLZSEPSFQHUOHQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 283.42, ALogP 3.01, HBA 2, HBD 1, PSA 22.27, QED 0.93
Compound (SMILES): c1ccc(C2c3[nH]c4ccccc4c3CCN2CCCN2CCCC2)cc1
InChIKey: PXIPTYSJXWRLOR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 359.52, ALogP 4.6, HBA 2, HBD 1, PSA 22.27, QED 0.72
Compound (SMILES): c1ccc2c(c1)CN(CCCN1CCc3c([nH]c4ccccc34)C1)C2
InChIKey: LALXXHGAQDGIOH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 331.46, ALogP 3.93, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): c1ccc(C2c3[nH]c4ccccc4c3CCN2CCCN2Cc3ccccc3C2)cc1
InChIKey: KIEBMLKNWHLABS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.56, ALogP 5.52, HBA 2, HBD 1, PSA 22.27, QED 0.47
Compound (SMILES): c1ccc2c(c1)CN(CCCN1CCc3[nH]c4ccccc4c3C1)C2
InChIKey: ROHRCMUOMZKANU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 331.46, ALogP 3.93, HBA 2, HBD 1, PSA 22.27, QED 0.78
Compound (SMILES): c1ccc2c(c1)CN(CCCN1CCc3oc4ccccc4c3C1)C2
InChIKey: NAHFFBVGHJZTNG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.45, ALogP 4.2, HBA 3, HBD 0, PSA 19.62, QED 0.71
Compound (SMILES): c1ccc2c(c1)CN(CCCN1c3ccccc3Oc3ccccc31)C2
InChIKey: VXYNTNGLIAGLDP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 342.44, ALogP 5.34, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): c1ccc2c(c1)CN(CCCN1c3ccccc3Sc3ccccc31)C2
InChIKey: YMTQSEYVZFTIHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.51, ALogP 5.7, HBA 3, HBD 0, PSA 6.48, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: RAJOFUINILIQDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 390.47, ALogP 1.55, HBA 4, HBD 4, PSA 130.39, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: WTYBGEXCVVUKCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 404.49, ALogP 1.59, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: JCCDIFAGFKPVRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 404.49, ALogP 1.23, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: FQRCKFLQNUDOSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCCc2ccccc2)cc1
InChIKey: FTNXMXKINNNZSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GIXRHINNRGUEBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 449.49, ALogP 1.5, HBA 6, HBD 4, PSA 173.53, QED 0.24
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]
InChIKey: LHRIOONCESTBQE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 472.86, ALogP 4.75, HBA 9, HBD 1, PSA 117.23, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-]
InChIKey: AQXXXWZJCCNLLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 486.89, ALogP 5.14, HBA 9, HBD 1, PSA 117.23, QED 0.19
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCn1ccnc1[N+](=O)[O-]
InChIKey: KTFMGSFLXBDJDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 500.92, ALogP 5.53, HBA 9, HBD 1, PSA 117.23, QED 0.16
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCCCCn1ccnc1[N+](=O)[O-]
InChIKey: RDZPGHUQXAWIOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 514.95, ALogP 5.92, HBA 9, HBD 1, PSA 117.23, QED 0.14
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: FWVMKOBBMROUNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 502.89, ALogP 4.37, HBA 10, HBD 1, PSA 126.46, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIKey: LJZWDPMWGXKBNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 444.45, ALogP 3.94, HBA 9, HBD 1, PSA 117.23, QED 0.18
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIKey: KMEXVVGZNMJBQL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 458.48, ALogP 4.33, HBA 9, HBD 1, PSA 117.23, QED 0.16
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIKey: JXNSKQIOTGMCHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 472.51, ALogP 4.72, HBA 9, HBD 1, PSA 117.23, QED 0.14
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCCCCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIKey: RWGIYOGVCTYDNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 486.53, ALogP 5.11, HBA 9, HBD 1, PSA 117.23, QED 0.13
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOCCn4ccnc4[N+](=O)[O-])c(OC)cc23)c1
InChIKey: XRVDBHKTILUKOO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 474.48, ALogP 3.56, HBA 10, HBD 1, PSA 126.46, QED 0.15
Compound (SMILES): COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]
InChIKey: NASLMGGEKNWEFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 578.99, ALogP 6.33, HBA 10, HBD 1, PSA 126.46, QED 0.1
Compound (SMILES): COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-]
InChIKey: AWAYHSFABHTNBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 593.02, ALogP 6.72, HBA 10, HBD 1, PSA 126.46, QED 0.09
Compound (SMILES): COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCCCn1ccnc1[N+](=O)[O-]
InChIKey: CUEMVPSMBFDEAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 607.04, ALogP 7.11, HBA 10, HBD 1, PSA 126.46, QED 0.08
Compound (SMILES): COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCCCCCn1ccnc1[N+](=O)[O-]
InChIKey: DSCRLXLRKXZLMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 621.07, ALogP 7.5, HBA 10, HBD 1, PSA 126.46, QED 0.07
Compound (SMILES): COc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: HKJQCLDMJYVJDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 609.01, ALogP 5.95, HBA 11, HBD 1, PSA 135.69, QED 0.09
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCn1ccnc1[N+](=O)[O-]
InChIKey: ORQCPZXOXGFXMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 499.33, ALogP 4.72, HBA 9, HBD 1, PSA 117.23, QED 0.2
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCn1ccnc1[N+](=O)[O-]
InChIKey: ZLXQHXUNKDKVQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 513.35, ALogP 5.11, HBA 9, HBD 1, PSA 117.23, QED 0.18
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCCn1ccnc1[N+](=O)[O-]
InChIKey: BHCMEUKLYVNHBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 527.38, ALogP 5.5, HBA 9, HBD 1, PSA 117.23, QED 0.15
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCCCCCn1ccnc1[N+](=O)[O-]
InChIKey: WZOUZPGXWHMMHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 541.41, ALogP 5.89, HBA 9, HBD 1, PSA 117.23, QED 0.13
Compound (SMILES): COc1cc2c(Nc3cccc(Br)c3)ncnc2cc1OCCOCCn1ccnc1[N+](=O)[O-]
InChIKey: DBKGMCHPHOAIPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 529.35, ALogP 4.34, HBA 10, HBD 1, PSA 126.46, QED 0.17
Compound (SMILES): COc1cccc(NC(=O)Cn2cc3c(=O)oc4ccccc4c3n2)c1
InChIKey: PEWODTHRKQJLSG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.35, ALogP 2.79, HBA 6, HBD 1, PSA 86.36, QED 0.57
Compound (SMILES): COc1cccc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c32)c1
InChIKey: CXGIATNBABHNPG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.35, ALogP 2.79, HBA 6, HBD 1, PSA 86.36, QED 0.57
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1cccc(Cl)c1
InChIKey: HGWUENBYPBTJJA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.76, ALogP 3.43, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccccc1Cl
InChIKey: WRVVPFVTWLKACR-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.76, ALogP 3.43, HBA 5, HBD 1, PSA 77.13, QED 0.57
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc(F)cc1
InChIKey: SJTFBKAZCZLNMI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 337.31, ALogP 2.92, HBA 5, HBD 1, PSA 77.13, QED 0.58
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc(C(F)(F)F)cc1
InChIKey: RLBRAAKGUXMREA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 387.32, ALogP 3.8, HBA 5, HBD 1, PSA 77.13, QED 0.54
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1ccc(Cl)c(Cl)c1
InChIKey: GNCPHOPYEIRQID-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum IMPDH assessed as reduction in NADH production
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.21, ALogP 4.09, HBA 5, HBD 1, PSA 77.13, QED 0.54