lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)c(Cl)cc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: XNFMTXLXXPJFKM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.44, ALogP 2.54, HBA 5, HBD 1, PSA 96.02, QED 0.55
Compound (SMILES): CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2Cl)(C(=O)N2CCOCC2)CC1
InChIKey: PWGWTYGIDUNELV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human GlyT2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.01, ALogP 1.75, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CCCC2)C2CC2)cc1Cl
InChIKey: RMFVUUNCYRECJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.23, ALogP 4.12, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1
InChIKey: XLNHYIWMMCYKBW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.28, ALogP 4.62, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): CN(C(=O)c1cc(Cl)c(N)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: YKQHBKKDQMAMNG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.29, ALogP 4.62, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2C3CC4CC(C3)CC2C4)cc1Cl
InChIKey: WOEHKTBKVZANJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.33, QED 0.79
Compound (SMILES): Cc1ccc2ccc3ccc(C)nc3c2n1
InChIKey: IYRGXJIJGHOCFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 208.26, ALogP 3.4, HBA 2, HBD 0, PSA 25.78, QED 0.53
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CC3CC2CN(Cc2ccccc2)C3)cc1Cl
InChIKey: KTVCMHBTZGVJNN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.31, ALogP 3.92, HBA 3, HBD 1, PSA 49.57, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(C(=O)N2CCCN(Cc3ccccc3)CCC2)cc1Cl
InChIKey: KBTSJKVYWPZTCV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.33, ALogP 4.31, HBA 3, HBD 1, PSA 49.57, QED 0.79
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CCCCC2)C2CC2)cc1Cl
InChIKey: QEQGDIDGXMCVHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.26, ALogP 4.51, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: WKSREMNMLHZFGS-BJHJDKERSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.32, ALogP 4.3, HBA 4, HBD 1, PSA 72.63, QED 0.59
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCc3ccccc3)CC2)cc1Cl
InChIKey: JFHKVGDMKYWULR-MAEOIBBWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.41, ALogP 5.06, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC3CCCCC3)CC2)cc1Cl
InChIKey: OLMCJWZDIBDVMD-MAEOIBBWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.45, ALogP 5.44, HBA 3, HBD 2, PSA 75.43, QED 0.55
Compound (SMILES): COC(=O)CN(C)C(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: DAEAJVPMQNJONR-XBXGTLAGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.37, ALogP 3.37, HBA 5, HBD 1, PSA 92.94, QED 0.52
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC(=O)O)CC2)cc1Cl
InChIKey: PIVHVYCTSLIOPL-KLPPZKSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.32, ALogP 2.94, HBA 4, HBD 3, PSA 112.73, QED 0.6
Compound (SMILES): Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)N3CCCC3)CC2)cc1Cl
InChIKey: AEMKILACVICPQY-OTVXOJSOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.37, ALogP 4.36, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: WXXRNZHKHFPXPP-HSUQSKAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.57, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)[nH]c4ccccc43)cc1C2
InChIKey: CGVMXRNLZJBUJV-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.41, ALogP 0.99, HBA 5, HBD 3, PSA 116.3, QED 0.56
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C1CC1)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
InChIKey: XGRHLBPSNKYHEK-NNJMJYJPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.59, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccccn2)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: REVBKPSDCXGBNR-TXEJJXNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.29, ALogP 3.71, HBA 4, HBD 1, PSA 62.46, QED 0.81
Compound (SMILES): CCOC(=O)CN1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: KVZJRHSMJYVALC-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.3, ALogP 2.67, HBA 5, HBD 1, PSA 75.87, QED 0.63
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCC1)C(C3)C2
InChIKey: YBLQVVARSOXHTM-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 505.59, ALogP 2.94, HBA 5, HBD 2, PSA 91.56, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)Cn3c(=O)n(-c4ccccn4)c4ccccc43)cc1C2
InChIKey: BZGALMKCNIYKHV-AREMUKBSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.5, ALogP 1.84, HBA 7, HBD 2, PSA 118.33, QED 0.43
Compound (SMILES): COc1ccccc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: MCGVBZPHMZCELG-BETUJISGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.33, ALogP 4.32, HBA 4, HBD 1, PSA 58.8, QED 0.77
Compound (SMILES): CCOC(=O)c1cccnc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2)[C@@H](C)C1
InChIKey: OQNSPRXHGRSXHD-BETUJISGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.35, ALogP 3.89, HBA 6, HBD 1, PSA 88.76, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ncccc2N)C[C@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: IQEKKNIHTWIEQT-PHIMTYICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.31, ALogP 3.29, HBA 5, HBD 2, PSA 88.48, QED 0.76
Compound (SMILES): C[C@@H]1C[C@H](n2c(=O)oc3ccccc32)CCN1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: HXIKSCJQFMRVPJ-DGCLKSJQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.3, ALogP 4.35, HBA 5, HBD 1, PSA 81.47, QED 0.63
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC
InChIKey: LDTAHRLHGHFHKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full-length TBK1 (unknown origin) using CK1tide as substrate by microfluidic mobility shift assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.54, ALogP 3.96, HBA 9, HBD 0, PSA 103.44, QED 0.4
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C1(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)C(C3)C2
InChIKey: DGTYTWGBTCSTOI-TZKYZTEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.61, ALogP 3.33, HBA 5, HBD 2, PSA 91.56, QED 0.62
Compound (SMILES): C[C@@H]1CC(n2c(=O)oc3ccccc32)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: QZRRAORQYWPWHA-VXGBXAGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.32, ALogP 4.74, HBA 5, HBD 1, PSA 81.47, QED 0.59
Compound (SMILES): C[C@@H]1CC(N2CCNC2=O)C[C@@H](C)N1C(=O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: NRUOIYWARKEXLI-NXEZZACHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by fluorescence polarization immuno-assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.3, ALogP 2.98, HBA 3, HBD 2, PSA 78.67, QED 0.77
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)N1CCCC(F)(F)C1
InChIKey: BZGXRUGRHXHQKS-IWGYBJIZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 384.47, ALogP 2.89, HBA 3, HBD 2, PSA 69.64, QED 0.76
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)N1CCCC(F)(F)C1
InChIKey: JPMYVYXSNDIXGT-IWGYBJIZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.48, ALogP 2.29, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
InChIKey: JDOLPAMOKSAEMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.31, ALogP 2.91, HBA 3, HBD 0, PSA 49.74, QED 0.64
Compound (SMILES): CC(C)(S)[C@@H](N)C(=O)O
InChIKey: VVNCNSJFMMFHPL-VKHMYHEASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 149.21, ALogP 0.11, HBA 3, HBD 3, PSA 63.32, QED 0.49
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](O)(C2)C3)N1CCCCC1
InChIKey: QHTIJRCYQOYDKG-QVZPTTMKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse truncated 11beta-HSD1 assessed as inhibition of radiolabeled cortisone to cortisol conversion by SPA
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.48, ALogP 2.31, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O
InChIKey: YLFMCMWKHSDUCT-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.23, ALogP 4.06, HBA 3, HBD 2, PSA 58.02, QED 0.64
Compound (SMILES): O=C(N[C@H]1C2C[C@H]3CC1C[C@@](O)(C2)C3)C1(N2CCCCC2)CC1
InChIKey: CEZQNMXBDYZVET-NIYRFRDPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 318.46, ALogP 2.06, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): O=C(N[C@H]1C2C[C@@H]3CC1C[C@](O)(C2)C3)C1(N2CCCCC2)CC1
InChIKey: CEZQNMXBDYZVET-VWOQGHHKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of cortisol formation by fluorescent polarization immunoassay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 318.46, ALogP 2.06, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: RVIKUVQZTJUNNT-HGYLWUCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 494.56, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.65
Compound (SMILES): O=C(N[C@H]1C2C[C@H]3CC1C[C@@](C(=O)O)(C2)C3)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
InChIKey: DVRJUYYCTLYDFA-LYGRSXDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 492.54, ALogP 3.15, HBA 5, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): CC(C)(C(=O)N[C@H]1C2C[C@H]3CC1C[C@@](C(N)=O)(C2)C3)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CLHMYBJIOZXCEX-HGYLWUCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 493.57, ALogP 2.8, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): NC(=O)[C@]12CC3C[C@H](CC(C1)[C@@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2
InChIKey: TZQSUCROPTURHG-LYGRSXDVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.56, ALogP 2.55, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): NC(=O)[C@]12CC3C[C@H](CC(C1)[C@H]3NC(=O)C1(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)CC1)C2
InChIKey: TZQSUCROPTURHG-XJWUCTIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 491.56, ALogP 2.55, HBA 5, HBD 2, PSA 91.56, QED 0.66
Compound (SMILES): CSC(=S)NCc1c[nH]c2ccccc12
InChIKey: QYKQWFZDEDFELK-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 236.37, ALogP 2.91, HBA 2, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CCC(C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: VUJKPYBHOITRIE-HSUQSKAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 494.56, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.63
Compound (SMILES): CC1=NN(c2ccc(Cl)cc2)C(=O)C1
InChIKey: WHIXQFSPEDIMGL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 208.65, ALogP 2.45, HBA 2, HBD 0, PSA 32.67, QED 0.7
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccc(S(C)(=O)=O)cc4)c(C(N)=O)s3)c2cc1OC
InChIKey: YYZTVTZCYVZGRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.56, ALogP 3.19, HBA 9, HBD 1, PSA 122.74, QED 0.4
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C(C1CC1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: KRSITBCUJXKYET-NNJMJYJPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 506.57, ALogP 3.4, HBA 5, HBD 2, PSA 85.77, QED 0.62
Compound (SMILES): CN1CCN(C(=O)[C@H]2CC[C@@H](N(C(=O)c3cc(Cl)c(N)c(Cl)c3)C3CC3)CC2)CC1
InChIKey: DFNPIZUBHLSPSK-FZNQNYSPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.41, ALogP 3.51, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCC1
InChIKey: BCQSMWWPXGIWEA-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.57, ALogP 3.54, HBA 5, HBD 2, PSA 85.77, QED 0.64
Compound (SMILES): CN(C)CCNC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)c2)C2CC2)CC1
InChIKey: GFVRTRFRYFWAIJ-OTVXOJSOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2 by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.4, ALogP 3.42, HBA 4, HBD 2, PSA 78.67, QED 0.64
Compound (SMILES): COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: UHCHLTQBLNUYRT-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.94, ALogP 5, HBA 7, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2)C1(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CCCC1
InChIKey: SCKUCAYPELQYOB-TZKYZTEESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 assessed as cortisol disappearance by SPA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 520.6, ALogP 3.93, HBA 5, HBD 2, PSA 85.77, QED 0.61
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O
InChIKey: CXQWRCVTCMQVQX-HUUCEWRRSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: LLUZQFNWHGWRKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta
Measurement: EC50 = 2747 nM (pChEMBL 5.559999942779541)
Descriptors: MW 568.67, ALogP 6.86, HBA 6, HBD 1, PSA 102.1, QED 0.21
Compound (SMILES): CN(C)C(=N)NC(=N)N
InChIKey: XZWYZXLIPXDOLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 129.17, ALogP -1.03, HBA 2, HBD 4, PSA 88.99, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OCc2ccccc2)c1
InChIKey: FUTRFISBYXLQDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 514.58, ALogP 5.72, HBA 6, HBD 2, PSA 110.89, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)CCc2ccccc2)c1
InChIKey: GWVGBNLWVXZVGV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 2801 nM (pChEMBL 5.550000190734863)
Descriptors: MW 512.61, ALogP 5.54, HBA 5, HBD 2, PSA 101.66, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNS(=O)(=O)Cc2ccccc2)c1
InChIKey: AFMUUVLVLJLAEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 534.63, ALogP 4.91, HBA 6, HBD 2, PSA 118.73, QED 0.25
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: QDTHAXJGRDPCSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.53, ALogP 4.92, HBA 6, HBD 2, PSA 110.89, QED 0.41
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Oc2cnccn2)c1
InChIKey: VATCVNIKAWMLQK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 578.63, ALogP 6.03, HBA 8, HBD 2, PSA 136.67, QED 0.18
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: QLZAMMQCUXFOTM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 542.63, ALogP 6.59, HBA 6, HBD 2, PSA 110.89, QED 0.21
Compound (SMILES): Cc1oc(-c2ccc(Oc3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: MAINKGNWZLMMRF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 558.63, ALogP 6.72, HBA 7, HBD 2, PSA 120.12, QED 0.19
Compound (SMILES): Cc1oc(-c2ccc(-c3ncccn3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: NTXHMSZOGJFPTJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 544.61, ALogP 5.38, HBA 8, HBD 2, PSA 136.67, QED 0.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Oc2cnccn2)c1
InChIKey: CASKZOPCCIBBBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 502.53, ALogP 4.37, HBA 8, HBD 2, PSA 136.67, QED 0.31
Compound (SMILES): Cc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
InChIKey: IACIAFCVQNZHDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at human PPARalpha in CV1 cells
Measurement: EC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 491.61, ALogP 3.56, HBA 8, HBD 2, PSA 110.22, QED 0.49
Compound (SMILES): CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: WVKGGZXCUUYLIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.57, ALogP 5.19, HBA 6, HBD 1, PSA 102.1, QED 0.42
Compound (SMILES): C#CCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIKey: KZTWWKBUXGHLOG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.54, ALogP 4.42, HBA 6, HBD 1, PSA 102.1, QED 0.45
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)C)C2
InChIKey: ZGYKSGFEFIEJCW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of tritium labeled ligand from human PPARgamma by SPA assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 506.6, ALogP 5.44, HBA 6, HBD 1, PSA 102.1, QED 0.39
Compound (SMILES): NC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: UDCOFTGPNZNXSW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 4.82, HBA 4, HBD 1, PSA 86.19, QED 0.41
Compound (SMILES): COc1cc(CC#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: WIXBZQPHDDQZMI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 314.35, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(O)c(O)c1
InChIKey: XESZUVZBAMCAEJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 166.22, ALogP 2.4, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: WJIMEKODTQDGFJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 328.37, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(C)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: SZUKDSREWMWEHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of enzyme-dependent NADPH oxidation
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 328.37, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1CCO
InChIKey: QESHSZWKJULSAR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition against Cytochrome P450 2C19 prepared from baculovirus-infected insect cells using 3-cyano-7-ethoxycoumarin
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.75, ALogP 4.11, HBA 3, HBD 3, PSA 73.32, QED 0.64
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): COc1cc(C(O)C#Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: CHQKJSKTNSOLMY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 330.34, ALogP 0.75, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): COc1cc(C(O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: MRGVCWULZNEIIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.37, ALogP 1.06, HBA 8, HBD 3, PSA 125.74, QED 0.7
Compound (SMILES): COc1cc(C(C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC
InChIKey: WGUCJULKGMTPOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 358.4, ALogP 1.71, HBA 8, HBD 2, PSA 114.74, QED 0.78
Compound (SMILES): COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: RUQVXLIOJPKNCM-JTQLQIEISA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Candida albicans DHFR expressed in Escherichia coli BL21 (DE3) assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.4, ALogP 2.13, HBA 7, HBD 2, PSA 105.51, QED 0.82
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: PLRNXYASTRYASJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 5.42, HBA 4, HBD 1, PSA 80.4, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: NBRGHYDUKUTOFG-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.51, ALogP 4.36, HBA 5, HBD 1, PSA 103.26, QED 0.39
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccccc3)ccc21
InChIKey: MLIMBSAWKFKEOR-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 326.39, ALogP 4.04, HBA 3, HBD 1, PSA 55.76, QED 0.74
Compound (SMILES): COc1cc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc(OC)n1
InChIKey: GZXPZNRGZSEVND-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 395.46, ALogP 4.52, HBA 7, HBD 0, PSA 87.34, QED 0.35
Compound (SMILES): COc1ncc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c(OC)n1
InChIKey: SJMDEKOYAAGHHD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 395.46, ALogP 4.52, HBA 7, HBD 0, PSA 87.34, QED 0.35
Compound (SMILES): Cc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: ZZFYSIWCDNANCX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.45, ALogP 5.42, HBA 4, HBD 0, PSA 55.99, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncco1
InChIKey: GWMQJJIAUUBGNE-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full-length human DAGLalpha expressed in HEK293T cell membranes using para-nitrophenylbutyrate by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.33, ALogP 4.05, HBA 3, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1
InChIKey: WAUCNDQNILDAKL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Antagonist activity at NR2B NMDA receptor in Wistar rat neocortical cells assessed as inhibition of NMDA-evoked elevation of intracellular calcium concentration
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 398.53, ALogP 3.39, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): O=C(O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: YYZORCCDLMGZTQ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 3.75, HBA 4, HBD 1, PSA 80.4, QED 0.56
Compound (SMILES): COC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: BIKPWTFTYRRSPI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 315.37, ALogP 3.84, HBA 5, HBD 0, PSA 69.4, QED 0.4
Compound (SMILES): NC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: IYTXGVNGLIICHG-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 300.36, ALogP 3.15, HBA 4, HBD 1, PSA 86.19, QED 0.57
Compound (SMILES): COc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: APJNZPUSSLCYBE-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.45, ALogP 5.12, HBA 5, HBD 0, PSA 65.22, QED 0.37
Compound (SMILES): N#Cc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: BLWLXRQXFINMOD-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.43, ALogP 4.98, HBA 5, HBD 0, PSA 79.78, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc(C(F)(F)F)ccn2)o1
InChIKey: WSTXCZKZJBJXQK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.42, ALogP 6.13, HBA 4, HBD 0, PSA 55.99, QED 0.32
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc([N+](=O)[O-])ccn2)o1
InChIKey: OXLLSWJNKVTREA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.42, ALogP 5.02, HBA 6, HBD 0, PSA 99.13, QED 0.21
Compound (SMILES): Nc1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: BJJKIYZDDJWPTF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 349.43, ALogP 4.69, HBA 5, HBD 1, PSA 82.01, QED 0.45
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc(F)ccn2)o1
InChIKey: BRIZPUVXNAJYDO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.41, ALogP 5.25, HBA 4, HBD 0, PSA 55.99, QED 0.39
Compound (SMILES): COC(=O)c1ccnc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIKey: NKJKMKLILUICDP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.46, ALogP 4.9, HBA 6, HBD 0, PSA 82.29, QED 0.28
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(=O)N2CCCCC2)o1
InChIKey: FZYNDZPFUPHGRM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.48, ALogP 4.68, HBA 4, HBD 0, PSA 63.41, QED 0.48
Compound (SMILES): N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: JOWNZAGZZQQDKI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in COS7 cells by [14C]oleamide breakdown
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 282.34, ALogP 3.92, HBA 4, HBD 0, PSA 66.89, QED 0.54
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(C(F)(F)F)o1
InChIKey: GBJNNWLWHPYARC-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.33, ALogP 5.07, HBA 3, HBD 0, PSA 43.1, QED 0.5
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: IMTYQPIAPDYUAT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.46, ALogP 4.9, HBA 6, HBD 0, PSA 82.29, QED 0.28
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(Br)o1
InChIKey: DMKFBAZOWIRQSU-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 336.23, ALogP 4.81, HBA 3, HBD 0, PSA 43.1, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1
InChIKey: SHWZOKMNLUJQPA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamide breakdown
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2cc(=O)[nH]c(=O)[nH]2)o1
InChIKey: MCKAMZSBTSLCAF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.4, ALogP 3.09, HBA 5, HBD 2, PSA 108.82, QED 0.45
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)n1
InChIKey: DZMRAEAGLIEJDZ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.43, ALogP 4.81, HBA 5, HBD 1, PSA 93.29, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1ncc(-c2c[nH]c(=O)[nH]c2=O)o1
InChIKey: IISRXOQGPNUEFV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 367.4, ALogP 3.09, HBA 5, HBD 2, PSA 108.82, QED 0.45
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)o1
InChIKey: KMDBSYSLINSAAZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.4, ALogP 5.01, HBA 5, HBD 1, PSA 93.54, QED 0.4
Compound (SMILES): CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VIVBCFKGUVZCLT-LRDJCYRESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPAR alpha expressed in CV1 cells by GAL4 transactivation assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 509.67, ALogP 5.99, HBA 6, HBD 1, PSA 77.35, QED 0.38
Compound (SMILES): Cc1nc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)cc2)sc1C(=O)O
InChIKey: RLDHAABFWXUBDC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at PPAR gamma in mouse 3T3L1 cells assessed as increase in insulin receptor by IRBA
Measurement: EC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 467.54, ALogP 5.17, HBA 6, HBD 2, PSA 105.95, QED 0.4
Compound (SMILES): COc1cc(-c2nc(C)c(C(=O)O)s2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: CEQIFVNZZJWOTJ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GST-tagged Homo sapiens (human) PPARalpha ligand binding domain after 2 hr by FRET assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 497.57, ALogP 5.18, HBA 7, HBD 2, PSA 115.18, QED 0.35
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(-c4nc5c(s4)CCCC5)cc3)ccc21
InChIKey: NTVBAWSNQRKVKF-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPAR alpha
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 6.04, HBA 5, HBD 1, PSA 68.65, QED 0.39
Compound (SMILES): O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2n[nH]cc2-c2cccc(Cl)c2)c[nH]1
InChIKey: YMUYGRBBEDYUOP-HXUWFJFHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 kinase
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 459.31, ALogP 4.98, HBA 3, HBD 4, PSA 93.8, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIKey: AZXGXVQWEUFULR-UHFFFAOYSA-N
Target: RmtA (SINGLE PROTEIN), Emericella nidulans
UniProt: Q5VLE3
Assay: Inhibition of Aspergillus nidulans recombinant GST-RmtA expressed in BL21 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 647.9, ALogP 7.02, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
InChIKey: KYARBIJYVGJZLB-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: RZCIEJXAILMSQK-JXOAFFINSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 498.17, ALogP -2.19, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NMLMACJWHPHKGR-NCOIDOBVSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human cloned P2Y1 receptor expressed in human 1321N1 by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): CC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(C)=O)cc2)cc1
InChIKey: UVSACKAENHNCEZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 334.35, ALogP 2.37, HBA 6, HBD 0, PSA 86.74, QED 0.63
Compound (SMILES): CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: BOCQIRYQTWRJMD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta by Cherenkov counting in presence of 20 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 282.32, ALogP 4.67, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIKey: NJQHZBRWPXRTIW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human recombinant GST-PRMT1 expressed in BL21 cells
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 495.28, ALogP 5.2, HBA 8, HBD 3, PSA 138.44, QED 0.29