lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CCC(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIKey: BMMSRFZZLSBZRR-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 374.91, ALogP 4.09, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CN(C)CCC(NC(=O)/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIKey: PSHJHMPZCYKSJB-MDWZMJQESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.87, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CN(C)CCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1
InChIKey: OACORGJUEPUCKC-LFYBBSHMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.87, ALogP 5.18, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIKey: ZNDMSFIIKSPGLP-AWNIVKPZSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.9, ALogP 4.17, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CN(C)CCC(NC(=O)C#Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: FOYDFYHEUSPBDF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.85, ALogP 3.5, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)Cc2ccccc2)cc1
InChIKey: BKGFNCFZXJSIHU-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 310.44, ALogP 3.35, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: YGHUNFFFQIJFLS-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 378.44, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)NC(CCN(C)C)c2ccc(C)cc2)cc1
InChIKey: ARWGASRCMDRTJX-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 340.47, ALogP 3.36, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)CCc2ccccc2)cc1
InChIKey: UYVMZSDEUDQFQG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 324.47, ALogP 3.74, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)CCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: ODKOYJCCEAJOTN-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.47, ALogP 4.76, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): COc1ccc(CCC(=O)NC(CCN(C)C)c2ccc(C)cc2)cc1
InChIKey: LMVDOARECZMPPF-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 354.49, ALogP 3.75, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: PPDLFOJHCJTAGM-SDNWHVSQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 322.45, ALogP 3.82, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
InChIKey: OMRJBBSDIBHVPT-MDWZMJQESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 390.45, ALogP 4.84, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(CCN(C)C)c2ccc(C)cc2)cc1
InChIKey: YBQWCMCDTYWMNO-NTEUORMPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.48, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): Cc1ccc(C(CCN(C)C)NC(=O)C#Cc2ccccc2)cc1
InChIKey: PJUTZPFXQFDNKQ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.44, ALogP 3.16, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN(C)CCC(NC(=O)Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: METIPYMTOPSGDD-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 346.47, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CN(C)CCC(NC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1
InChIKey: IMWWZKMBTJIMCE-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 414.47, ALogP 5.21, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CN(C)CCC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1
InChIKey: MNXBCQXRSCUKID-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.5, ALogP 4.58, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CN(C)CCC(NC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1
InChIKey: UKQYUZDXTPCKEO-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.5, ALogP 5.6, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): COc1ccc(CCC(=O)NC(CCN(C)C)c2ccc3ccccc3c2)cc1
InChIKey: OHTKSXCHAZGIBC-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 390.53, ALogP 4.59, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CN(C)CCC(NC(=O)/C=C/c1ccccc1)c1ccc2ccccc2c1
InChIKey: TWEHNYKGYPOPRW-NTCAYCPXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.49, ALogP 4.66, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CN(C)CCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1
InChIKey: ZNHDEMOCOCFLIC-NTEUORMPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 426.48, ALogP 5.68, HBA 2, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(CCN(C)C)c2ccc3ccccc3c2)cc1
InChIKey: MGUGUFMRWFUTDZ-XNTDXEJSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 388.51, ALogP 4.67, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CN(C)CCC(NC(=O)C#Cc1ccccc1)c1ccc2ccccc2c1
InChIKey: NSZKHIKBKHVHGY-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human urotensin-2 receptor transfected in NIH3T3 cells after 5 days by R-SAT assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 356.47, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCC(C)COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIKey: WUSUIPCZTUWOIS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 312.41, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CCC(CC)COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIKey: VYGVLDBVEDZHAD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at GPR40 in mouse MIN6 cells assessed as stimulation of 25 mM glucose-mediated insulin secretion
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.44, ALogP 5.11, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CC[C@H](C)COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIKey: WUSUIPCZTUWOIS-FUKCDUGKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 312.41, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cl.NCCc1ccc(Oc2ccc(O)cc2)c(I)c1
InChIKey: RVKVVMXTPQCCIX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 355.18, ALogP 3.29, HBA 3, HBD 2, PSA 55.48, QED 0.83
Compound (SMILES): Cl.NCCc1ccc(Oc2ccccc2)cc1
InChIKey: DDPZOCJKUCGMIQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 213.28, ALogP 2.98, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): Cl.NCCCOc1ccc(Oc2ccccc2)cc1
InChIKey: UFLUBZOANZCOMO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 243.31, ALogP 3.21, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CN(C)CCCOc1ccc(Oc2ccccc2)cc1.Cl
InChIKey: AVVMRCDRNBRCJJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 3.81, HBA 3, HBD 0, PSA 21.7, QED 0.71
Compound (SMILES): Cl.NCCCOc1cccc(Oc2ccccc2)c1
InChIKey: FXQIACHUCDDENF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 243.31, ALogP 3.21, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CNCCCOc1ccc(Oc2ccccc2)cc1.Cl
InChIKey: UXMOODBIEZMGHC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 257.33, ALogP 3.47, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): Cl.NCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: SOAGCQGIZZDMLE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 256.31, ALogP 2.17, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): Cl.NCCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: ALNYSTUMOZNCIA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 270.33, ALogP 2.56, HBA 3, HBD 2, PSA 64.35, QED 0.79
Compound (SMILES): Cl.NCCCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: SNFNDCNGADACGC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 2, PSA 64.35, QED 0.77
Compound (SMILES): Cl.NCCCCCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: OHRFHYAPCLBOPD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 3.34, HBA 3, HBD 2, PSA 64.35, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: PHOYTYCEPDQPRG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 284.36, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CN(C)CCCNC(=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: HOQBCXZJDHTGBV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 3.16, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CN(C)CCCCNC(=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: QCMAQSVILKGFOL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.41, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CN(C)CCCCCNC(=O)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: IHMVANALPHZKRS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.44, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): Cl.NCC(c1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: APTYMINYEAZQBG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 289.38, ALogP 4.57, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cl.NCC(c1ccccc1)c1cccc(Oc2ccccc2)c1
InChIKey: HXFAGZRJCFZXLX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 289.38, ALogP 4.57, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): Cl.c1ccc(Oc2ccc3c(c2)C(c2ccccc2)CNCC3)cc1
InChIKey: KHTLQJGQVIMNML-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 4.76, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): Cl.c1ccc(Oc2ccc3c(c2)CCNCC3c2ccccc2)cc1
InChIKey: ZXPVCTZCMXQKMA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 4.76, HBA 2, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC(C)(CN)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: KNUYDDKACABLFK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 241.33, ALogP 3.72, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): CC(CN)c1ccc(Oc2ccccc2)cc1.Cl
InChIKey: RIDQAFGCXDLLJP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 227.31, ALogP 3.54, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): Cl.NCC(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: ZYXWEPHFDGARII-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 303.4, ALogP 4.76, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): Cl.NCC(C#Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: SMOHEJYMYJPXNW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 313.4, ALogP 4.57, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): Cl.NCCc1ccc(Oc2ccccc2)c2ccccc12
InChIKey: ZPTHAVAISLYUGA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 263.34, ALogP 4.13, HBA 2, HBD 1, PSA 35.25, QED 0.77
Compound (SMILES): Cl.NCC(c1ccccc1)c1ccc(O)c2ccccc12
InChIKey: ALKVUXCRWMJADM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 263.34, ALogP 3.64, HBA 2, HBD 2, PSA 46.25, QED 0.76
Compound (SMILES): COc1ccc(C(CN)c2ccccc2)c2ccccc12.Cl
InChIKey: UYHMDVUOXHJPPH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 277.37, ALogP 3.94, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): Cl.NCC(c1ccccc1)c1ccc(Oc2ccccc2)c2ccccc12
InChIKey: QRXWCYYCRSGUGS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
Assay: Activity at rat TAAR1 expressed in HEK293 cells assessed as cAMP production
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.44, ALogP 5.72, HBA 2, HBD 1, PSA 35.25, QED 0.5
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LJUZIHDRCVUPHL-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 585.71, ALogP 1.5, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): Cc1ccccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILQNJTWDEDHFTC-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: WGUOAUNVYIRMQJ-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)cc(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: GBRVPIBAPYVZMY-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HJYUYBYISGYHKS-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 599.73, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: UOAMTSKGCBMZTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.49, ALogP 5.6, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KIPQYPCUMMQKJB-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 627.79, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NGVFBRDVYVEPFY-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 601.7, ALogP 1.21, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Cc1cc(O)ccc1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VSPCTLNQMKBUFW-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 629.76, ALogP 1.82, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)c1
InChIKey: KFLSQRYJYCLKBS-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 613.76, ALogP 2.12, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(C)c1
InChIKey: NHSNBLRALWOIIA-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 641.81, ALogP 2.74, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AAXFHBRSEVMRCW-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 613.76, ALogP 2.06, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CCc1cccc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FZEQHIVEBCRYJC-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 641.81, ALogP 2.68, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): Cc1cccc(C(C)C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZMMDWGMVKHLYTG-YDPTYEFTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 627.79, ALogP 2.63, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C(=O)O)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIKey: WPPXRCVKXKVKFV-AQTBWJFISA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 352.47, ALogP 5.61, HBA 2, HBD 2, PSA 57.53, QED 0.56
Compound (SMILES): O=C(O)/C(=C\c1ccc[nH]1)c1ccccc1
InChIKey: QMPHLGDDLMWYET-XFXZXTDPSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean lipoxygenase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 213.24, ALogP 2.64, HBA 1, HBD 2, PSA 53.09, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c(C)cccc1C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PUIMPGYMFMJIOK-CUPIEXAXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosome membrane
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 655.84, ALogP 3.24, HBA 6, HBD 5, PSA 167.85, QED 0.19
Compound (SMILES): Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1
InChIKey: XYBSIYMGXVUVGY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.8, ALogP 6.53, HBA 1, HBD 0, PSA 9.23, QED 0.47
Compound (SMILES): Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1
InChIKey: WHPVYXDFIXRKLN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 564.69, ALogP 7.29, HBA 1, HBD 0, PSA 9.23, QED 0.35
Compound (SMILES): CC(C)=CCCC(C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: PLNOCPRTFZIBRT-DBAPKEHCSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 452.68, ALogP 7.53, HBA 2, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): C=C(CCC(C(=O)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIKey: DVXFDXIVWQWLIU-IZARGIBGSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 466.71, ALogP 7.77, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): CC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: AFRPVDHJWCJLNM-SLBCVNJHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus (strain ATCC 43494 / DSM 8903)
UniProt: A4XI97
Assay: Inhibition of Caldicellulosiruptor saccharolyticus beta galactosidase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): OC[C@@H]1C[C@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
InChIKey: FKQQQROPNALGDM-ARADLNFTSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human placenta alpha-L-fucosidase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 219.24, ALogP -3.12, HBA 6, HBD 5, PSA 104.39, QED 0.34
Compound (SMILES): OC[C@@H]1C[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N12
InChIKey: FKQQQROPNALGDM-ZLFMKPOPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus (strain ATCC 43494 / DSM 8903)
UniProt: A4XI97
Assay: Inhibition of Caldicellulosiruptor saccharolyticus beta galactosidase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 219.24, ALogP -3.12, HBA 6, HBD 5, PSA 104.39, QED 0.34
Compound (SMILES): C[C@H]1[C@H](O)[C@@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N21
InChIKey: TXKSAMJHOAHOGY-FDQLZJOISA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus (strain ATCC 43494 / DSM 8903)
UniProt: A4XI97
Assay: Inhibition of Caldicellulosiruptor saccharolyticus beta galactosidase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 219.24, ALogP -3.12, HBA 6, HBD 5, PSA 104.39, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc([N+](=O)[O-])c1
InChIKey: FFNUNXSIDBZWLJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.37, ALogP 4.02, HBA 7, HBD 0, PSA 125.2, QED 0.59
Compound (SMILES): O=C1N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12
InChIKey: RADKAGRBIKGFHM-HKUYNNGSSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.4, ALogP 2.16, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): O=C1NCC(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12
InChIKey: NPVXGSMQZSCDQO-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibition of menthol-induced calcium flux preincubated for 60 mins followed by menthol addition by Fluo-4 NW dye based fluorimetric method
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 255.28, ALogP 0.55, HBA 2, HBD 2, PSA 65.2, QED 0.72
Compound (SMILES): CC1(C)C[C@H](O)C[C@@]2(C)OC(=O)C=C12
InChIKey: XEVQXKKKAVVSMW-WRWORJQWSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.25, ALogP 1.41, HBA 3, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O
InChIKey: IEDBNTAKVGBZEP-VMPITWQZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase domain (956 to 1390 residues) phosphorylation expressed in baculovirus expression system using Tyr peptide-6 substrate incubated for 1 hr in presence of ATP by Z-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.38, ALogP 2.49, HBA 5, HBD 3, PSA 88.02, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C(C)=C/c4ccccc4)CC3)C1CN2
InChIKey: JODRRUQCPGURFJ-CPNJWEJPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor transfected in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 462.59, ALogP 3.57, HBA 7, HBD 1, PSA 58.56, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccc(F)cc4)CC3)C1CO2
InChIKey: CVKQUGPVDVFRAT-ONEGZZNKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rawolscine from human cloned adrenergic alpha2A receptor transfected in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: GFNANZIMVAIWHM-OBYCQNJPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 394.44, ALogP 0.62, HBA 6, HBD 4, PSA 115.06, QED 0.55
Compound (SMILES): Cn1c(=O)c2[nH]cnc2n(C)c1=O
InChIKey: ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of recombinant ATAD2 bromodomain (unknown origin) by TR-FRET assay
Measurement: IC50 = 320000 nM (pChEMBL 3.5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): Nc1ccccc1Cl
InChIKey: AKCRQHGQIJBRMN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 127.57, ALogP 1.92, HBA 1, HBD 1, PSA 26.02, QED 0.53
Compound (SMILES): CCOC(=O)c1ccccc1C(=O)OCC
InChIKey: FLKPEMZONWLCSK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.24, ALogP 2.04, HBA 4, HBD 0, PSA 52.6, QED 0.73
Compound (SMILES): CCC(C)c1ccccc1OC(=O)NC
InChIKey: DIRFUJHNVNOBMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of Musca domestica (house fly) NAIDM head acetylcholinesterase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 207.27, ALogP 2.92, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
InChIKey: FHIVAFMUCKRCQO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 304.35, ALogP 3.58, HBA 6, HBD 0, PSA 53.47, QED 0.72
Compound (SMILES): CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIKey: QYPNKSZPJQQLRK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 352.48, ALogP 4.45, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
InChIKey: CNKHSLKYRMDDNQ-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 330.82, ALogP 3.93, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1
InChIKey: HPNSNYBUADCFDR-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Spodoptera littoralis
UniProt: E3UJZ5
Assay: Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 394.52, ALogP 4.52, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: NISLLQUWIJASOV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.37, ALogP 3.27, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Sc1nnnn1-c1ccccc1
InChIKey: GGZHVNZHFYCSEV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 178.22, ALogP 0.95, HBA 5, HBD 1, PSA 43.6, QED 0.66
Compound (SMILES): c1ccc(CSc2nnnn2-c2ccccc2)cc1
InChIKey: YGJVZCBHFFYTPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.35, ALogP 2.95, HBA 5, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): C=Cc1c(-c2ccccc2)nn(CCCC)c(=O)c1N
InChIKey: PTSMMFFDBIGIGG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 2.94, HBA 4, HBD 1, PSA 60.91, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: KEJORAMIZFOODM-PWSUYJOCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from Androgen receptor expressed in human MDA-MB-453 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 305.72, ALogP 1.42, HBA 4, HBD 1, PSA 84.64, QED 0.8
Compound (SMILES): Cc1c(N2C[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl
InChIKey: INWVYYLEFLPGMU-VXGBXAGGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.74, ALogP 1.9, HBA 3, HBD 1, PSA 67.57, QED 0.86
Compound (SMILES): Cc1c(N2C[C@@H]3[C@H](O)CC[C@@H]3C2=O)ccc(C#N)c1Cl
InChIKey: CUPZZXGHRQKNST-GMXVVIOVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 290.75, ALogP 2.25, HBA 3, HBD 1, PSA 64.33, QED 0.86
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl
InChIKey: CISLHASSAIGRLX-DUFXMDAXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 305.77, ALogP 2.28, HBA 3, HBD 1, PSA 67.57, QED 0.87
Compound (SMILES): CC[C@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-CORIIIEPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIKey: XMBLXQQNSLMANW-WCFLWFBJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 359.74, ALogP 2.83, HBA 3, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@H]2C)ccc(C#N)c1Cl
InChIKey: CISLHASSAIGRLX-LJWDBELGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 305.77, ALogP 2.28, HBA 3, HBD 1, PSA 67.57, QED 0.87
Compound (SMILES): CC[C@@H]1[C@@H]2[C@@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-OSAQELSMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@H](O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIKey: XMBLXQQNSLMANW-DRZSPHRISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 359.74, ALogP 2.83, HBA 3, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@@H]2C)ccc(C#N)c1Cl
InChIKey: CISLHASSAIGRLX-MRCXROJRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 305.77, ALogP 2.28, HBA 3, HBD 1, PSA 67.57, QED 0.87
Compound (SMILES): CC[C@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-NJZAAPMLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIKey: XMBLXQQNSLMANW-KGYLQXTDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 359.74, ALogP 2.83, HBA 3, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): CC[C@@H]1[C@@H]2[C@H](O)CCN2C(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: GHMFVPOVQMEIHB-UXIGCNINSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 319.79, ALogP 2.67, HBA 3, HBD 1, PSA 67.57, QED 0.91
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@H]2C(F)(F)F)ccc(C#N)c1Cl
InChIKey: XMBLXQQNSLMANW-WXHSDQCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 359.74, ALogP 2.83, HBA 3, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): Cc1c(N2C(=O)N3CC[C@@H](O)[C@H]3[C@H]2C(C)C)ccc(C#N)c1Cl
InChIKey: RSDGTWFEQYRSGQ-BMFZPTHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 333.82, ALogP 2.92, HBA 3, HBD 1, PSA 67.57, QED 0.9
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: NGGBGFKKADSXPM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 449.48, ALogP 3.23, HBA 5, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)nn1
InChIKey: GATFEPZZBAGMCQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 435.49, ALogP 3.59, HBA 5, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3)CC2)nn1
InChIKey: BWZBUOKMQZWMNT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 368.48, ALogP 3.3, HBA 5, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): CC(C)CCNC(=O)c1ccc(N2CCC(Oc3ccccc3F)CC2)nn1
InChIKey: HGRBQPLPLBZGLK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in ob/ob mouse liver microsome
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.47, ALogP 3.44, HBA 5, HBD 1, PSA 67.35, QED 0.79