lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1
InChIKey: UHIQNBBDQHKNJV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 4.75, HBA 5, HBD 1, PSA 64.7, QED 0.46
Compound (SMILES): CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DKSKRBVXRDGYAS-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 581.47, ALogP 5.75, HBA 6, HBD 3, PSA 131.03, QED 0.23
Compound (SMILES): CCCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: XHJCNCYKISVRJE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 595.5, ALogP 6.14, HBA 6, HBD 3, PSA 131.03, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccc3F)CC2)cc1
InChIKey: FNPRFEGADGIAKY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 489.64, ALogP 5.86, HBA 4, HBD 1, PSA 47.02, QED 0.41
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccncc3)CC2)cc1
InChIKey: SRCHCGWKBLCANK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 472.63, ALogP 5.11, HBA 5, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3nccn3C)CC2)cc1
InChIKey: WCLDGXPGWHNEMF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 475.64, ALogP 4.45, HBA 6, HBD 1, PSA 64.84, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccn3)CC2)cc1
InChIKey: SBIAACBNBGWKOI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 472.63, ALogP 5.11, HBA 5, HBD 1, PSA 59.91, QED 0.47
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: QSQVEBUZHUAEDX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 565.43, ALogP 5.11, HBA 6, HBD 3, PSA 131.03, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(C(C)C(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: CBFAHUUVLLYQRP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 537.42, ALogP 5.52, HBA 5, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: WEQHAGSJVKBREZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 523.39, ALogP 4.96, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): C=CCCN1CCC(N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1
InChIKey: LYRPGZVFVJKODV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 421.59, ALogP 5.05, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCC3CCCCC3)CC2)cc1
InChIKey: XZVUWHKJPBDVIT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 477.69, ALogP 6.45, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: MAVCEHSKERKECU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 579.46, ALogP 5.5, HBA 6, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCC3CC3)CC2)cc1
InChIKey: KOPUPIPJZYWCGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 435.61, ALogP 5.28, HBA 4, HBD 1, PSA 47.02, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3c[nH]cn3)CC2)cc1
InChIKey: OLAMPAYCRHDOSE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]FK33824 from human cloned mu opioid receptor
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.61, ALogP 4.44, HBA 5, HBD 2, PSA 75.7, QED 0.49
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccc(F)c3)CC2)cc1
InChIKey: KNAWLGCFMHPKJM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 1358 nM (pChEMBL 5.869999885559082)
Descriptors: MW 489.64, ALogP 5.86, HBA 4, HBD 1, PSA 47.02, QED 0.41
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC2CCCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: AFFFFAKSZDJOQN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 593.48, ALogP 5.89, HBA 6, HBD 3, PSA 131.03, QED 0.27
Compound (SMILES): CCNC(=O)c1ccc(Oc2c(OC)cc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: JHMCYEDYNPVSNL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTH2 expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.45, ALogP 4.98, HBA 7, HBD 3, PSA 140.26, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccoc3)CC2)cc1
InChIKey: IKBFUMQNTMWCJI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 461.61, ALogP 5.31, HBA 5, HBD 1, PSA 60.16, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: PHVAWXPVFMKPON-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 553.42, ALogP 4.97, HBA 6, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2cc(C)c(Cl)cc2Cl)c1
InChIKey: YCVNCIQWEODZQW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 571.87, ALogP 5.93, HBA 5, HBD 3, PSA 121.8, QED 0.29
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(C(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZIUDTBKQKWMUPM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.39, ALogP 5.04, HBA 6, HBD 3, PSA 131.03, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccsc3)CC2)cc1
InChIKey: HKTMYGZLERUFSV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.67, ALogP 5.78, HBA 5, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(Cc3nnn[nH]3)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KTHUNWJBUYRSPB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 547.42, ALogP 4.44, HBA 7, HBD 3, PSA 138.96, QED 0.28
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2F)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: KBTNDCCUHFIUHH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 541.38, ALogP 5.1, HBA 5, HBD 3, PSA 121.8, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: MCUUCGRZCLOQAB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 471.65, ALogP 5.72, HBA 4, HBD 1, PSA 47.02, QED 0.43
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CCC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: YHHQAANNJRMXTM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 567.45, ALogP 5.36, HBA 6, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CC(C)c3ccccc3)CC2)cc1
InChIKey: UJJLKLKIVAJGRK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 2191 nM (pChEMBL 5.659999847412109)
Descriptors: MW 485.67, ALogP 6.28, HBA 4, HBD 1, PSA 47.02, QED 0.39
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NC(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: ASSQPKCRVAPEPN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 567.45, ALogP 5.36, HBA 6, HBD 3, PSA 131.03, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccco3)CC2)cc1
InChIKey: IPEKTECOTLVVQL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 461.61, ALogP 5.31, HBA 5, HBD 1, PSA 60.16, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: JQKSJFJVQODGIV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.39, ALogP 4.96, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): CCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: MZRFGQBGOKJKQT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 567.45, ALogP 5.36, HBA 6, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3cccs3)CC2)cc1
InChIKey: BBKZREMGMNWSDD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 477.67, ALogP 5.78, HBA 5, HBD 1, PSA 47.02, QED 0.42
Compound (SMILES): CCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OCC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: ZICXFSRKEBMUAN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 567.45, ALogP 5.36, HBA 6, HBD 3, PSA 131.03, QED 0.28
Compound (SMILES): COc1cc(CC(=O)O)ccc1Oc1ccc(C(=O)NCC(C)C)cc1NS(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: XYKYMHFXRVVCDR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP receptor expressed in HEK 293 cells in presence of 0.5% BSA by scintillation counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 581.47, ALogP 5.61, HBA 6, HBD 3, PSA 131.03, QED 0.27
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ccc(C)cc3)CC2)cc1
InChIKey: GUIZSHZGBWRXCY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 485.67, ALogP 6.03, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(CCc3ncc[nH]3)CC2)cc1
InChIKey: ZGQRBMJYBGTTBC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 1189 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.61, ALogP 4.44, HBA 5, HBD 2, PSA 75.7, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3ccc4ccccc4c3)n2)cc1
InChIKey: SXFKMLRIZKPLQA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 376.44, ALogP 3.69, HBA 5, HBD 2, PSA 97.97, QED 0.57
Compound (SMILES): C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1
InChIKey: XRMZZVRXPFSXIR-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.39, ALogP 3.4, HBA 7, HBD 3, PSA 115.2, QED 0.61
Compound (SMILES): CN(C)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: WWENLOXPRAJWMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.43, ALogP 1.07, HBA 8, HBD 1, PSA 105.54, QED 0.74
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(Cl)cc1
InChIKey: GGKOYZAFZZEFKZ-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 365.83, ALogP 3.6, HBA 7, HBD 2, PSA 94.02, QED 0.57
Compound (SMILES): NC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIKey: VXWSVKIOGWIDKZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.4, ALogP 3.22, HBA 4, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIKey: QHLITPHIARVDJI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.42, ALogP 3.47, HBA 4, HBD 1, PSA 55.04, QED 0.8
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCCCC2)ncn1
InChIKey: LPZVMLLYYYZZRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 295.35, ALogP 1.76, HBA 7, HBD 1, PSA 85.23, QED 0.78
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(C(F)(F)F)CC4)o3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: LBQLEKJHIUSGDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 642.29, ALogP 8.08, HBA 8, HBD 0, PSA 82.52, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCC2)c2ccccc12
InChIKey: FLUWUUPEIABQQO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 242.28, ALogP 3.35, HBA 3, HBD 0, PSA 46.38, QED 0.6
Compound (SMILES): N#Cc1ccc(N2CCCC2)c2ccccc12
InChIKey: JFYXSLMZYFZVGC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor (unknown origin) after 3 hrs
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 222.29, ALogP 3.31, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)cnc2C)n[nH]1
InChIKey: OGOUUWVUPLCXQA-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 327.37, ALogP 3.27, HBA 6, HBD 3, PSA 91.41, QED 0.67
Compound (SMILES): CCCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: XPHKWIAETGQLDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 408.51, ALogP 2.24, HBA 8, HBD 1, PSA 105.54, QED 0.67
Compound (SMILES): CC(=O)NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1
InChIKey: BIJLDOOVHGOJNC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.65, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CC(C)Oc1cc(Nc2cncc(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: NGMZLWDETZHMAI-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.39, ALogP 3.44, HBA 7, HBD 3, PSA 100.64, QED 0.6
Compound (SMILES): NC(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: ZBPPYBLIVLEDGE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.38, ALogP 0.47, HBA 8, HBD 2, PSA 128.32, QED 0.71
Compound (SMILES): CCN(CC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cc(C)cnc34)ncn2)C1
InChIKey: GSPRHQQRHQRQGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.51, ALogP 2.16, HBA 8, HBD 1, PSA 105.54, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: HVXCOLYHVNHNKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 422.54, ALogP 2.63, HBA 8, HBD 1, PSA 105.54, QED 0.62
Compound (SMILES): CCN(CC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: YQIGPSHQXOMOQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 448.45, ALogP 2.4, HBA 8, HBD 1, PSA 105.54, QED 0.64
Compound (SMILES): C[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: PNFXHJHLWYEAPD-LLVKDONJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.37, ALogP 3.08, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N[C@H]2CCc3ccccc32)ncn1
InChIKey: XILUZFJBSJGJSN-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.39, ALogP 2.87, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: PIRRYRRDDTYFPP-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.34, ALogP 2.23, HBA 8, HBD 3, PSA 128.09, QED 0.65
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCOCC2)ncn1
InChIKey: QZKDVPFPVWQJIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.32, ALogP 0.61, HBA 8, HBD 1, PSA 94.46, QED 0.74
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N[C@@H]2CCc3ccccc32)ncn1
InChIKey: XILUZFJBSJGJSN-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.39, ALogP 2.87, HBA 7, HBD 2, PSA 94.02, QED 0.59
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C(C)(C)C)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: DXFNHZBQVUQFSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-552122 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 606.4, ALogP 8.25, HBA 8, HBD 0, PSA 69.38, QED 0.21
Compound (SMILES): Cc1nnc(-c2c(-c3nnc(C4(c5ccc(Cl)cc5)CC4)s3)nn(-c3ccc(Cl)cc3Cl)c2-c2ccc(Br)cc2)s1
InChIKey: DGSVUMFCYCAPEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-552122 from human CB2 receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.9, ALogP 9.69, HBA 8, HBD 0, PSA 69.38, QED 0.17
Compound (SMILES): CN(C)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: JODJTZLGTGMBHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.39, ALogP 0.91, HBA 8, HBD 1, PSA 88.47, QED 0.77
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCCC(O)C2)ncn1
InChIKey: SBNGFGYSGYLMHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.35, ALogP 0.73, HBA 8, HBD 2, PSA 105.46, QED 0.72
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(NC(C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KJMALBRUCRDMTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 338.35, ALogP 2.83, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: DCQUEYKYABNNDA-VIFPVBQESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 353.37, ALogP 2.53, HBA 8, HBD 3, PSA 128.09, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N[C@H](C)c3ncc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: DCQUEYKYABNNDA-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 10420 nM (pChEMBL 4.980000019073486)
Descriptors: MW 353.37, ALogP 2.53, HBA 8, HBD 3, PSA 128.09, QED 0.64
Compound (SMILES): NC(=O)C1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)CC1
InChIKey: YNYGFIMGZVTXSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 338.38, ALogP 0.47, HBA 8, HBD 2, PSA 128.32, QED 0.71
Compound (SMILES): CCCN(CCC)c1cc(-c2c(N)nn3cccnc23)ncn1
InChIKey: UBHNRBCDGPKEKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 311.39, ALogP 2.39, HBA 7, HBD 1, PSA 85.23, QED 0.75
Compound (SMILES): CCCN(CC(F)(F)F)C(=O)C1CCCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1
InChIKey: PEMDGSTUSDIADL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.48, ALogP 2.79, HBA 8, HBD 1, PSA 105.54, QED 0.6
Compound (SMILES): Nc1nn2cccnc2c1-c1cc(N2CCCC2c2ccc(F)cc2)ncn1
InChIKey: WNDJXHTVTVODGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 by radiometric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 375.41, ALogP 3.25, HBA 7, HBD 1, PSA 85.23, QED 0.59
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O
InChIKey: HOHGWOUABYDGBN-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  28010 nM (pChEMBL 4.552999973297119)
Descriptors: MW 262.22, ALogP 0.15, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=N)NC2=O)ccc1O
InChIKey: ICKPGBPIOPGQTC-UITAMQMPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.28, ALogP 1.54, HBA 5, HBD 3, PSA 82.41, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3cc(Cl)sc3Cl)cs2)cc1
InChIKey: RHVHNNKSHMILLK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.3, ALogP 5.74, HBA 4, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCSc1nnc(NC(=O)c2ccc(Br)s2)s1
InChIKey: RRDSJRQNQLZRDM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.29, ALogP 3.73, HBA 6, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): c1ccc(-c2cc3c(NCC4COc5ccccc5O4)ncnc3s2)cc1
InChIKey: SYZTWBPKCRNLCK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.45, ALogP 4.61, HBA 6, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccc(OC)cc3)nnn2-c2nonc2N)cc1
InChIKey: MGUQKBPSRZJMHA-ZMOGYAJESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: XQCHCSNWSFGELX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.55, ALogP 3.91, HBA 6, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): CCN(Cc1ccccc1)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: YIXLTPMJQGWREY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.98, ALogP 4.79, HBA 7, HBD 0, PSA 80.46, QED 0.35
Compound (SMILES): C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12
InChIKey: VUBILPOZTRGZJK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.24, ALogP 3.8, HBA 6, HBD 3, PSA 130.02, QED 0.31
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccno3)n2)cc1
InChIKey: WDTUFJHIGJTNSD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3cc(C)on3)c2)c1
InChIKey: OIWZYUXHQCIFCN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.48, ALogP 3.2, HBA 7, HBD 2, PSA 127.6, QED 0.54
Compound (SMILES): Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21
InChIKey: NWOAKOHSNMYZJJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 365.85, ALogP 4.93, HBA 5, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1
InChIKey: SQWZFLMPDUSYGV-POHAHGRESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B after 15 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 257.27, ALogP 1.95, HBA 5, HBD 1, PSA 71.95, QED 0.79
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)P(=O)(O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIKey: IMPJIKIXNAGRCR-RRFVUZEHSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human somatic ECE1
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 617.64, ALogP 5.21, HBA 5, HBD 5, PSA 157.82, QED 0.14
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccco2)c(C#N)c1N
InChIKey: SLQVQKSDEBBOSA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 285.31, ALogP 3.94, HBA 4, HBD 1, PSA 86.74, QED 0.72
Compound (SMILES): N#Cc1nc(Nc2cccc(Br)c2)nc(NC2CCCC2)n1
InChIKey: ASSFOBZENKTTLP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 359.23, ALogP 3.6, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCNc1nc(C#N)nc2c1ncn2-c1cc(F)cc(F)c1
InChIKey: VLZYXSQGILGQAI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 300.27, ALogP 2.4, HBA 6, HBD 1, PSA 79.42, QED 0.8
Compound (SMILES): NCc1ccc2oc(=O)ccc2c1
InChIKey: MXXNUQUOHJMQEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 175.19, ALogP 1.25, HBA 3, HBD 1, PSA 56.23, QED 0.66
Compound (SMILES): CC(C)=CCC[C@H](C(=O)O)[C@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3
InChIKey: XLPAINGDLCDYQV-DXXDIINSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.7, ALogP 7.75, HBA 2, HBD 1, PSA 54.37, QED 0.43
Compound (SMILES): N#Cc1nc(N)nc(N(c2ccccc2)c2ccccc2)n1
InChIKey: KTIBTQAECPZEKI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 2.8, HBA 6, HBD 1, PSA 91.72, QED 0.8
Compound (SMILES): N#Cc1nc(Nc2ccc(F)cc2)nc(NC2CCCC2)n1
InChIKey: FSNSHNQYKPMOLI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 298.33, ALogP 2.98, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): Cc1cccc(Nc2nc(C#N)nc(NC3CCCC3)n2)c1
InChIKey: USCRJQCEKICQHA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 294.36, ALogP 3.15, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): O=c1ccc2cc(C[N+]34CN5CN(CN(C5)C3)C4)ccc2o1.[Cl-]
InChIKey: MFOBRAVAJQWRKN-UHFFFAOYSA-M
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 299.35, ALogP 0.8, HBA 5, HBD 0, PSA 39.93, QED 0.61
Compound (SMILES): CCOc1nc(C#N)nc(N2CCCCC2)n1
InChIKey: NDVFBWWXDABNKV-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 233.28, ALogP 1.13, HBA 6, HBD 0, PSA 74.93, QED 0.78
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccco2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: YOXCBPZFDXIVTL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.42, ALogP 3.7, HBA 7, HBD 1, PSA 99.89, QED 0.47
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: NRLUONFWDLIFKS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.43, ALogP 1.19, HBA 7, HBD 2, PSA 102.9, QED 0.8
Compound (SMILES): CCCNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: JRWWHYZJMVVZID-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 254.3, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.85
Compound (SMILES): CC(C)Nc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: SBCCNMDXOPPQRI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain after 15 mins
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 254.3, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): N#Cc1nc(NCC2CC2)nc(Nc2ccccc2)n1
InChIKey: HQEHVPLOYFVDSS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.31, ALogP 2.31, HBA 6, HBD 2, PSA 86.52, QED 0.86
Compound (SMILES): N#Cc1nc(Nc2ccc(Br)cc2)nc(NC2CCCC2)n1
InChIKey: QSDATFVJEUAIHP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.23, ALogP 3.6, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCCOc1ccc2ccc(=O)oc2c1
InChIKey: FCCCOTWGEKNZMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 204.22, ALogP 2.58, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: BDOGTORASJEUBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 218.25, ALogP 2.97, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): N#Cc1nc(Nc2cccc(-c3ccccc3)c2)nc(NC2CCCC2)n1
InChIKey: OGSBDBYAOFKDOD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.43, ALogP 4.51, HBA 6, HBD 2, PSA 86.52, QED 0.7
Compound (SMILES): CC(C)CNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: NDLFGRQKSVLYNH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.32, ALogP 2.55, HBA 6, HBD 2, PSA 86.52, QED 0.87
Compound (SMILES): CCCCNc1nc(C#N)nc(Nc2ccccc2)n1
InChIKey: QECSEJFEVVSYNS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 268.32, ALogP 2.7, HBA 6, HBD 2, PSA 86.52, QED 0.78
Compound (SMILES): N#Cc1nc(Nc2cc(F)cc(F)c2)nc(NC2CCCC2)n1
InChIKey: YKFSGPSMOHAYEG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 316.32, ALogP 3.12, HBA 6, HBD 2, PSA 86.52, QED 0.9
Compound (SMILES): N#Cc1nc(Nc2cc(Cl)cc(Cl)c2)nc(NC2CCCC2)n1
InChIKey: HBXAJZNNFYLNIS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 349.23, ALogP 4.15, HBA 6, HBD 2, PSA 86.52, QED 0.86
Compound (SMILES): O=c1ccc2ccc(CCc3ccccc3)cc2o1
InChIKey: FQWWPSNGCTYUHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): N#Cc1nc(NCCCCO)nc(Nc2ccccc2)n1
InChIKey: YHCATQSMTANJFQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.32, ALogP 1.67, HBA 7, HBD 3, PSA 106.75, QED 0.66