lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: ARTZLFGRBPRUSQ-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 487.77, ALogP 6.78, HBA 3, HBD 1, PSA 57.61, QED 0.36
Compound (SMILES): CCN(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: BEPDLJFOXMKERK-HVHIBYPPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 473.74, ALogP 6.39, HBA 3, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): CN(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: YBXZQBHFQDJRHM-XNHWFUGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 459.72, ALogP 6, HBA 3, HBD 1, PSA 57.61, QED 0.45
Compound (SMILES): CCN(CC)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: WVWDBEHIIDCZGH-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 487.77, ALogP 6.78, HBA 3, HBD 1, PSA 57.61, QED 0.35
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC1CCc2ccccc2C1
InChIKey: PITBAZQRMVPBES-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.39, ALogP 1.83, HBA 3, HBD 3, PSA 78.43, QED 0.44
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC(CCCCCCCC(=O)N1CCOCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: JTOQURWMEPBQCH-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 501.75, ALogP 5.77, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: HEDHTKLUMVULAI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.7, ALogP 6.38, HBA 4, HBD 2, PSA 79.54, QED 0.35
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC(CCCCCCCC(=O)N1CCCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: KTRPZVZGJVLJJL-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 485.75, ALogP 6.54, HBA 3, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): Cn1c(CC(C(=O)NO)C(=O)NCc2ccccc2)nc2ccccc21
InChIKey: JNHYQSMXRVPXEX-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of microsomal neural aminopeptidase in pig kidney
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.39, ALogP 1.55, HBA 5, HBD 3, PSA 96.25, QED 0.36
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC(CCCCCCCC(=O)N1CCCCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: RUEIHLVFKJYLTK-NCCRKMCZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 499.78, ALogP 6.93, HBA 3, HBD 1, PSA 57.61, QED 0.37
Compound (SMILES): C[C@]12CCC(=O)C[C@@H]1CC(CCCCCCCC(N)=O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: BZLBFBAKHHAXJU-NGQOSGAJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.66, ALogP 5.4, HBA 3, HBD 2, PSA 80.39, QED 0.5
Compound (SMILES): CNC(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: CXUSCSFPEJRLOW-MVEHLLDSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.69, ALogP 5.66, HBA 3, HBD 2, PSA 66.4, QED 0.47
Compound (SMILES): CCNC(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: MZVCCIVVBSZAFN-XNHWFUGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.72, ALogP 6.05, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): C#Cc1ccc(-c2ccccc2)cc1
InChIKey: BPBNKCIVWFCMJY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 178.23, ALogP 3.33, HBA 0, HBD 0, PSA 0, QED 0.59
Compound (SMILES): CCCNC(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: CLCDMOARYHTFHN-HVHIBYPPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.74, ALogP 6.44, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): CCCCNC(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: XCDTZKRJPDNEFP-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor expressed in HeLa cells assessed as inhibition of dihydrotestosterone-induced transcriptional activity by reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.77, ALogP 6.83, HBA 3, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: GRFRSLAQWWDZEZ-MHSPNPQUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 568.73, ALogP 7.47, HBA 3, HBD 1, PSA 60.36, QED 0.17
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: TWJKTACTIIDIJQ-VDUGTIBWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 596.79, ALogP 8.25, HBA 3, HBD 1, PSA 60.36, QED 0.14
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: AVEMUXFNMGKYNB-LKJWXFBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 624.84, ALogP 9.03, HBA 3, HBD 1, PSA 60.36, QED 0.12
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: CDKOPVPFJIUNEN-ZORBKQAVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 652.9, ALogP 9.81, HBA 3, HBD 1, PSA 60.36, QED 0.1
Compound (SMILES): CCCCCCNC(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: SUAFJPUEGAMGKJ-WTERJPJVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 515.82, ALogP 7.61, HBA 3, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)CC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: RQRZTOHRDUOCND-FZHFXAEHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 680.95, ALogP 10.59, HBA 3, HBD 1, PSA 60.36, QED 0.09
Compound (SMILES): CCCCN(C)C(=O)CCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: FYFLFLAUGWRSNM-BGDYOQMBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.8, ALogP 7.17, HBA 3, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): CN(C)C(=O)CCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: KTJCFCARYHSLOR-MVEHLLDSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 445.69, ALogP 5.61, HBA 3, HBD 1, PSA 57.61, QED 0.52
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: NOXOAPUUSAOZKO-JKYRAWPWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 515.82, ALogP 7.56, HBA 3, HBD 1, PSA 57.61, QED 0.27
Compound (SMILES): CCN(CC)C(=O)CCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: WFIFFEOLXKMDAX-HVHIBYPPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 473.74, ALogP 6.39, HBA 3, HBD 1, PSA 57.61, QED 0.39
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: VCVCYJUYTCAJNM-OJGVHFQISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 529.85, ALogP 7.95, HBA 3, HBD 1, PSA 57.61, QED 0.25
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: MPTGUQKSZYVXOK-QXDYKJAWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 543.88, ALogP 8.34, HBA 3, HBD 1, PSA 57.61, QED 0.22
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: WGAJUWQBOPSNNC-KVCIQLCGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 557.9, ALogP 8.73, HBA 3, HBD 1, PSA 57.61, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: XKZUOKFOHVGCAU-RUYIVQJOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 535.81, ALogP 7.57, HBA 3, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: WQZAZXCMIFUPHJ-XJTMTCHISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.99, ALogP 9.91, HBA 3, HBD 1, PSA 57.61, QED 0.16
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: FYFLFLAUGWRSNM-NCCRKMCZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.8, ALogP 7.17, HBA 3, HBD 1, PSA 57.61, QED 0.31
Compound (SMILES): CCCN(C)C(=O)CCCCCCCC1C[C@H]2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: XAXJEULNSGFUDU-CASJYSRLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from androgen receptor expressed in CHOK1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.77, ALogP 6.78, HBA 3, HBD 1, PSA 57.61, QED 0.35
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HMHUEOPFYVPOJC-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP -0.29, HBA 5, HBD 4, PSA 150.28, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: CCPRCGWULGRROO-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 432.53, ALogP -0.12, HBA 5, HBD 4, PSA 150.28, QED 0.49
Compound (SMILES): Cc1nc2ccccn2c1-c1ccn(S(=O)(=O)c2ccc(F)cc2)n1
InChIKey: UNMDVPJYMAQFNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.38, ALogP 2.88, HBA 6, HBD 0, PSA 69.26, QED 0.57
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: QMIJXNVCZSVRKE-BZSNNMDCSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 458.56, ALogP 0.63, HBA 5, HBD 4, PSA 150.28, QED 0.47
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: DZUMYPZALGFWNE-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.24, HBA 5, HBD 3, PSA 138.25, QED 0.57
Compound (SMILES): Cc1nc2ccc(Cl)cn2c1-c1ccn(S(=O)(=O)c2ccc(F)cc2)n1
InChIKey: ASZKLBLWFXQJCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.83, ALogP 3.54, HBA 6, HBD 0, PSA 69.26, QED 0.54
Compound (SMILES): Cc1nc2ccc(Cl)cn2c1-c1ccn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIKey: YWSLBNYHOCEYAG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.83, ALogP 3.3, HBA 8, HBD 0, PSA 112.4, QED 0.37
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HFMCVIZOMVYWSL-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.41, HBA 5, HBD 3, PSA 138.25, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KTHCCJBWKFJHQW-KCXAZCMYSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 0.58, HBA 5, HBD 3, PSA 138.25, QED 0.62
Compound (SMILES): C[N+](C)(C)CCSS(C)(=O)=O
InChIKey: VRGHSYHERKHVHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Decrease in [3H]5-HT uptake at human SERT G498C mutant transfected in HEK293 cells
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 198.33, ALogP 0.39, HBA 3, HBD 0, PSA 34.14, QED 0.48
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H]1CCC(=O)C1
InChIKey: WDSXKLORUSKPMN-MNEFBYGVSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 1.33, HBA 5, HBD 3, PSA 138.25, QED 0.58
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: DZUMYPZALGFWNE-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.24, HBA 5, HBD 3, PSA 138.25, QED 0.57
Compound (SMILES): Cc1nc2ccc(Cl)cn2c1-c1ccn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIKey: OGTVETDRQHQBEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.83, ALogP 3.3, HBA 8, HBD 0, PSA 112.4, QED 0.37
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2c(C)nc3ccc(Cl)cn23)n1
InChIKey: QIKXXCYXJXZMOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 431.86, ALogP 3.61, HBA 8, HBD 0, PSA 112.4, QED 0.36
Compound (SMILES): CC(C)c1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: HFMCVIZOMVYWSL-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 403.48, ALogP 0.41, HBA 5, HBD 3, PSA 138.25, QED 0.61
Compound (SMILES): CC(C)(C)c1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: KTHCCJBWKFJHQW-RCBQFDQVSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 0.58, HBA 5, HBD 3, PSA 138.25, QED 0.62
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2c(C)nc3ccc(Br)cn23)n1
InChIKey: VGMSSYQSLJPZJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 476.31, ALogP 3.72, HBA 8, HBD 0, PSA 112.4, QED 0.33
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1ccc(-c2cnc3ccc(Br)cn23)n1
InChIKey: CMLMXOJSDNPNLS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine PI3K p110-alpha by SPA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 462.29, ALogP 3.41, HBA 8, HBD 0, PSA 112.4, QED 0.34
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@H]1CCC(=O)C1
InChIKey: WDSXKLORUSKPMN-SNRMKQJTSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 1.33, HBA 5, HBD 3, PSA 138.25, QED 0.58
Compound (SMILES): C[n+]1c[nH]cc1C[C@H](N)C(=O)N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: BLZYVFWTYKBEOQ-XSLAGTTESA-O
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.57, ALogP -2.85, HBA 7, HBD 5, PSA 204.25, QED 0.22
Compound (SMILES): CC(=O)c1cc2cc(-c3coc4cc(O)c(C(C)=O)cc34)oc2cc1O
InChIKey: XEPLVRZUMGHVMU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): CC(=O)c1ccc2oc(-c3coc4ccc(C(C)=O)c(O)c34)cc2c1O
InChIKey: OOMZWMYSDVPPNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): C1=C(c2nc3ccccc3n3cccc23)CCCC1
InChIKey: VDRDKRWVVYFWJE-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of human N-terminal 6-histidine/Avi-tagged recombinant RAD51 expressed in Escherichia coli BL21(DE3) assessed as D-loop formation using 5'-32P-labeled 90-mer ssDNA as substrate preincubated for 10 mins followed by substrate addition with subsequent incubation with substrate for 5 mins measured after 20 mins in presence of supercoiled pRS306 dsDNA by agarose gel electrophoresis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.33, ALogP 4.44, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc3occc3cc12
InChIKey: RIFWZGCPXPFPAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc4ccoc4cc3o2)cc1
InChIKey: WXBAKLJXQYICHT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 72500 nM (pChEMBL 4.139999866485596)
Descriptors: MW 292.29, ALogP 4.21, HBA 4, HBD 0, PSA 52.58, QED 0.55
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: XEKXTRJKFKYSSD-IHRRRGAJSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 390.44, ALogP -1.41, HBA 6, HBD 3, PSA 139.42, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1occc12
InChIKey: NQNOTBRHBRJKKH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 expressed in HEK293 cells assessed as reduction in CYP1A1 mediated B[alpha]P-7,8- dihydrodiol induced-toxicity by measuring EC50 at 3 times of IC50 concentration by MTT assay (Rvb = 1.4 +/ 0.4 uM)
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): O=C(Nc1c(O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12)c1ccccc1
InChIKey: JFCDKCMLPYSMPY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 407.81, ALogP 4.78, HBA 5, HBD 3, PSA 99.77, QED 0.34
Compound (SMILES): CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: UMBWWQUDQBOTPC-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.47, ALogP -0.92, HBA 6, HBD 3, PSA 139.42, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@@H]1CCCC(=O)N1
InChIKey: ICNQGPKTIHCJTK-UFYCRDLUSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 466.54, ALogP 0.1, HBA 6, HBD 3, PSA 139.42, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1
InChIKey: GBBQBUWBDUTFCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 421.84, ALogP 5.09, HBA 5, HBD 3, PSA 99.77, QED 0.32
Compound (SMILES): C=CCn1cnc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: UMZNTAWXTITBIR-JYJNAYRXSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 416.48, ALogP -0.76, HBA 6, HBD 3, PSA 139.42, QED 0.48
Compound (SMILES): CCCc1nc(C[C@H](NC(=O)[C@@H]2CCCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
InChIKey: SCMIAOSETGLCNA-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P34981
Assay: Displacement of [3H]N(1)-Me-His-TRH from TRHR1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.5, ALogP -0.47, HBA 5, HBD 4, PSA 150.28, QED 0.45
Compound (SMILES): CC(=O)c1c(O)ccc2cc(-c3coc4c(C(C)=O)c(O)ccc34)oc12
InChIKey: GRJLOMBLCIZOQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 350.33, ALogP 4.66, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): C[n+]1ccc(-c2ccc(SS(C)(=O)=O)cc2)cc1.[I-]
InChIKey: MBDKSJOJOZHEQU-UHFFFAOYSA-M
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Decrease in [3H]5-HT uptake at human SERT G498C mutant transfected in HEK293 cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.39, ALogP 2.23, HBA 3, HBD 0, PSA 38.02, QED 0.64
Compound (SMILES): COc1ccc(C(=O)Nc2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)cc1
InChIKey: HDOFRSOUPSLNLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 437.84, ALogP 4.79, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2c1
InChIKey: JRKIQFPYQPIURM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.48, ALogP 2.09, HBA 5, HBD 2, PSA 87.2, QED 0.63
Compound (SMILES): CCC1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1
InChIKey: LCFBIALZPVHXAK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 464.57, ALogP 2.74, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(Br)cc1
InChIKey: ZVYBZARCCHWNBP-YVMONPNESA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 300.2, ALogP 2.94, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(F)cc1
InChIKey: BQOQSIQMDZUHKF-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 239.3, ALogP 2.31, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1F
InChIKey: PPZBKJKFBVRKKK-YVMONPNESA-N
Target: Arylamine N-acetyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P50295
Assay: Inhibition of mouse recombinant NAT2 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 239.3, ALogP 2.31, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): CCC1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: FKCDNDBJVOQPJB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 468.99, ALogP 3.39, HBA 5, HBD 2, PSA 87.2, QED 0.56
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccccc1C(F)(F)F
InChIKey: YAFQKXSDJFTZRD-YVMONPNESA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Inhibition of Myc-Max (unknown origin) expressed in human LNCAP cells assessed as reduction in transcriptional activity after 1 day by luciferase reporter gene assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 289.3, ALogP 3.19, HBA 3, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: RAXPMQHOSGNELK-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: ORGCJYCWFZQEFX-TWGQIWQCSA-N
Target: Arylamine N-acetyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18440
Assay: Inhibition of human recombinant NAT1 assessed as hydrolysis of acetyl coA using PABA as substrate by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 251.33, ALogP 2.18, HBA 4, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3cccc(F)c3)c(=O)[nH]c2c1
InChIKey: YKQRXGQZAGVEJY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 424.48, ALogP 2.09, HBA 5, HBD 2, PSA 87.2, QED 0.63
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIKey: PYCLIFABZLPONX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 424.48, ALogP 2.09, HBA 5, HBD 2, PSA 87.2, QED 0.63
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccnc1
InChIKey: WCMBSDRTRVIVGG-DAXSKMNVSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 222.29, ALogP 1.57, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCN3CCCCC3)ccc2c1=O
InChIKey: XKRVOMXWYNEPTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCCC4)ccc3c2=O)c1
InChIKey: ISRIWKVGGLFNBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: RLQXOTMOPGYNGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(C3CCCCC3)c(=O)[nH]c2c1
InChIKey: NNJAFUNKEIDAAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.51, ALogP 2.41, HBA 5, HBD 2, PSA 87.2, QED 0.81
Compound (SMILES): CCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCCCC3)ccc2c1=O
InChIKey: FALASSBEVXPICK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.44, ALogP 1.32, HBA 5, HBD 2, PSA 87.2, QED 0.82
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=O)[nH]c2c1
InChIKey: WHHXYDWPIRKEHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.42, ALogP 0.88, HBA 6, HBD 2, PSA 96.43, QED 0.65
Compound (SMILES): Cn1c(=O)[nH]c2cc(C(=O)NCCN3CCCCC3)ccc2c1=O
InChIKey: DWGFHYJCLFQFTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 330.39, ALogP 0.44, HBA 5, HBD 2, PSA 87.2, QED 0.85
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1
InChIKey: FIJJTIJVCAYUQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.93, ALogP 2.61, HBA 5, HBD 2, PSA 87.2, QED 0.62
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: BKSKSEWIBBBRSQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.93, ALogP 2.61, HBA 5, HBD 2, PSA 87.2, QED 0.62
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIKey: JXEWFPXPEYRYSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.45, ALogP 0.94, HBA 6, HBD 2, PSA 96.43, QED 0.61
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: WLYLIKBNGQZDFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 456.93, ALogP 1.84, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): CC1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: FXRGLPUKLPILJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.96, ALogP 3, HBA 5, HBD 2, PSA 87.2, QED 0.6
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: KINBZTGMJRQTER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.9, ALogP 1.45, HBA 6, HBD 2, PSA 96.43, QED 0.6
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=O)[nH]c2c1
InChIKey: NVNVERQZWUUANS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.45, ALogP 2.03, HBA 5, HBD 2, PSA 87.2, QED 0.67
Compound (SMILES): CCC1CCCCN1CCNC(=O)c1ccc2c(=O)n(Cc3ccc(F)cc3)c(=O)[nH]c2c1
InChIKey: SGQUHSDPVZWISJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.53, ALogP 2.87, HBA 5, HBD 2, PSA 87.2, QED 0.58
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: DPMQWTNICFCLFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5HT3A receptor expressed in Xenopus oocyte
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.49, ALogP 1.9, HBA 6, HBD 2, PSA 96.43, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1
InChIKey: TYLAVIXBTRSOMX-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 326.4, ALogP 5.42, HBA 2, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc1O
InChIKey: GVVMEVSFLBMIMJ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Xanthine Oxidase Set 2. (Class of assay: confirmatory) [Related pubchem assays: 434953 (Psychoactive Drug Screening Program secondary screen (NOX1 inhibitors)), 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2819 (Primary screen (NOX1 inhibitors, purchased analogs set 2)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 434997 (Dose response (NOX1 inhibitors, cherry picks 2)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 2808 (Primary screen (NOX1 inhibitors, purchased analogs)), 1796 (Summary AID (NOX1 inhibitors)), 434974 (Psychoactive Drug Screening Program primary screen (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 342.4, ALogP 5.12, HBA 3, HBD 2, PSA 58.14, QED 0.54
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1
InChIKey: YMGCQAHDDYCKLB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 468.99, ALogP 3.39, HBA 5, HBD 2, PSA 87.2, QED 0.52
Compound (SMILES): CC(C)COC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: FTBFMUQYFCSXAZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.69, ALogP 6.35, HBA 3, HBD 2, PSA 67.43, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: DTMFKONFVRUAQO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.69, ALogP 6.5, HBA 3, HBD 2, PSA 67.43, QED 0.25
Compound (SMILES): Fc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: NSXOBUOVKKFIHN-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 314.36, ALogP 5.55, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: NJXBHEMXPUMJRO-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 330.82, ALogP 6.06, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1
InChIKey: RKDCMYAFNZHGPH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel Cav3.1 with alpha-1G subunit by patch clamp assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 450.54, ALogP 2.35, HBA 6, HBD 2, PSA 96.43, QED 0.51
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OC12CC3CC(CC(C3)C1)C2)NC12CC3CC(CC(C3)C1)C2
InChIKey: GBDVIQNWTAQROA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.81, ALogP 7.67, HBA 3, HBD 2, PSA 67.43, QED 0.18
Compound (SMILES): O=C(NCCCCCCCCCCCC(=O)OCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XXGWXKZUQJFYPX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse soluble epoxide hydrolase by spectrometric based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 482.71, ALogP 6.9, HBA 3, HBD 2, PSA 67.43, QED 0.21