lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(Cc2c(C(C)C)c(=O)[nH]c(=O)n2COCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c1
InChIKey: ZQOGAEJQXMTSMS-MNBJERMJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 596.68, ALogP 5.34, HBA 7, HBD 3, PSA 138.69, QED 0.11
Compound (SMILES): CCc1c(Cc2ccccc2)n(COCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c(=O)[nH]c1=O
InChIKey: ZTGGMXDTCMGLMV-MIXAMLLLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 554.6, ALogP 4.16, HBA 7, HBD 3, PSA 138.69, QED 0.14
Compound (SMILES): CCc1c(Cc2cc(C)cc(C)c2)n(COCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)c(=O)[nH]c1=O
InChIKey: KWOXBTQBZVHKED-MNBJERMJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 582.65, ALogP 4.78, HBA 7, HBD 3, PSA 138.69, QED 0.12
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: GJDASPMRALJGAJ-HAHDFKILSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 492.53, ALogP 3.18, HBA 7, HBD 3, PSA 138.69, QED 0.16
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCCCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: OGPOTOTUCDSLMR-JLPGSUDCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.56, ALogP 3.57, HBA 7, HBD 3, PSA 138.69, QED 0.15
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@]23CC[N+]2([O-])C[C@H](C(C)=O)[C@H]1C[C@H]32
InChIKey: DHECBQUIZKPOOU-GEALIGENSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 2.1, HBA 5, HBD 1, PSA 78.46, QED 0.5
Compound (SMILES): COC(=O)C1=C2Nc3c(O)cccc3[C@]23CCN2C[C@@H](C(C)=O)[C@H]1C[C@@H]23
InChIKey: LNRAHCYSFBURKI-NSQZSPDQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 1.8, HBA 6, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): COC(=O)C1=C2Nc3ccccc3[C@]23CCN2C[C@@H](C(C)=O)[C@H]1C[C@@H]23
InChIKey: DHAOEWPYRANXCZ-LROULRCXSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 2.09, HBA 5, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): COC(=O)[C@@]12CO[C@@]3(O)[C@H]1CCN1CC[C@H]3[C@@H]1c1c2[nH]c2ccccc12
InChIKey: ASELQGFIWGKGJJ-KCFDGDNXSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 1.69, HBA 5, HBD 2, PSA 74.79, QED 0.76
Compound (SMILES): CC[C@]12CCC[N+]3([O-])CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@H]23
InChIKey: YMNSBLFXXIFOLR-IMWDKWLZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 2.97, HBA 5, HBD 1, PSA 74.52, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3NC2c2ccccc2)cc1
InChIKey: MMFKGZDUQXTJEY-LFVJCYFKSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by microplate fluorescence analysis in presence of 0.1 M substrate FaGLa
Measurement: IC50 = 42030 nM (pChEMBL 4.380000114440918)
Descriptors: MW 370.46, ALogP 4.35, HBA 4, HBD 1, PSA 47.94, QED 0.69
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OJRBYISQZIBETE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 379.35, ALogP 4.58, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIKey: ZIIBPNXDQAEYTR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 347.34, ALogP 3.84, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: MQJKLSGVNGIUER-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 325.38, ALogP 3.87, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): COc1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1OC
InChIKey: RSLHFMNVQAODTR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 371.41, ALogP 3.58, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cccc(F)c2F)CC1
InChIKey: FTRVIKOHNLTKAZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.34, ALogP 3.84, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)C[C@H](Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-NRFANRHFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)C[C@@H](Nc2ccc([N+](=O)[O-])cc2)c2cccc(F)c2)cc1
InChIKey: HQCVWNZJFCYZOD-OAQYLSRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human progesterone receptor B after 16 hrs by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.4, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.34
Compound (SMILES): Cl.NCCCCN1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIKey: GJULOGPHZJDCJQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 369.9, ALogP 4.21, HBA 3, HBD 3, PSA 65.28, QED 0.59
Compound (SMILES): CCC(c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN(C)C)C(=O)c1ccc(Br)cc1
InChIKey: PZVLDHUUSWUATQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 595.97, ALogP 6.41, HBA 5, HBD 0, PSA 58.44, QED 0.21
Compound (SMILES): CC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1c[nH]c2ccccc12
InChIKey: IRUHNYMOYRXXQC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 343.43, ALogP 4.45, HBA 1, HBD 2, PSA 51.89, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)C(C)C)C3c1c[nH]c2ccccc12
InChIKey: ULMFDNAJIHOEAQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 371.48, ALogP 5.09, HBA 1, HBD 2, PSA 51.89, QED 0.51
Compound (SMILES): CCc1c(Cc2ccccc2)nc(SCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)[nH]c1=O
InChIKey: FLCYKLJCMHYMJR-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.52, ALogP 3.92, HBA 6, HBD 3, PSA 120.35, QED 0.15
Compound (SMILES): CCc1c(Cc2ccccc2)nc(SCc2ccc(Cc3cccc(C(=O)/C=C(\O)C(=O)O)c3)cc2)[nH]c1=O
InChIKey: IYPLUAIJXJNYCR-VEILYXNESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.64, ALogP 5.52, HBA 6, HBD 3, PSA 120.35, QED 0.08
Compound (SMILES): CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1=O
InChIKey: VDZBHIHZYWIEHE-JCMHNJIXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.5, ALogP 3.2, HBA 6, HBD 3, PSA 129.46, QED 0.25
Compound (SMILES): CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CCCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1=O
InChIKey: NCMCQFOCFJACPY-KQWNVCNZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 476.53, ALogP 3.59, HBA 6, HBD 3, PSA 129.46, QED 0.23
Compound (SMILES): COC(=O)[C@@]12COCC[C@H]3[C@@H]1CC[N@+](C)([O-])[C@H]3c1c2[nH]c2ccccc12
InChIKey: OSMMAUUKWDERDD-ZRWJFXDNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 2.63, HBA 4, HBD 1, PSA 74.38, QED 0.48
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIKey: REFJGEHINYRXPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.34, ALogP 3.84, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIKey: MSLVNCKQBBYFEE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 341.38, ALogP 3.57, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c(OC)c1
InChIKey: FQYXJFBNPBIRHA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 371.41, ALogP 3.58, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): N#Cc1cccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
InChIKey: SHCQDULIDLZWEK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.37, ALogP 3.43, HBA 3, HBD 0, PSA 61.17, QED 0.81
Compound (SMILES): COc1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: CZAGTVFDMNEGGN-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.38, ALogP 3.57, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCCC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1c[nH]c2ccccc12
InChIKey: CHMVOPXQGXZRQW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 371.48, ALogP 5.23, HBA 1, HBD 2, PSA 51.89, QED 0.51
Compound (SMILES): CC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIKey: RDUOBBASCFAZAE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 363.85, ALogP 4.8, HBA 1, HBD 2, PSA 51.89, QED 0.5
Compound (SMILES): CC(C)C(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIKey: BXKJAXOAPLWXGB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 1703 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.9, ALogP 5.43, HBA 1, HBD 2, PSA 51.89, QED 0.47
Compound (SMILES): CCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIKey: AYAWZIKJMLSOJF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 391.9, ALogP 5.58, HBA 1, HBD 2, PSA 51.89, QED 0.47
Compound (SMILES): Cl.NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1c[nH]c2ccccc12
InChIKey: WWYISOLPHVLHCD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 expressed in Escherichia coli assessed as microtubule-activated ATPase activity by spectrophotometry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 392.89, ALogP 4.13, HBA 2, HBD 3, PSA 77.91, QED 0.49
Compound (SMILES): CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CCCCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1=O
InChIKey: KVLKUAZBNBTCIF-ULJHMMPZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 490.56, ALogP 3.98, HBA 6, HBD 3, PSA 129.46, QED 0.16
Compound (SMILES): CC(C)c1c(Cc2ccccc2)[nH]c(=O)n(CCCCCCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c1=O
InChIKey: KDWRBDSIZLXUKL-XHPQRKPJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV 3B integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.61, ALogP 4.76, HBA 6, HBD 3, PSA 129.46, QED 0.13
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COC)cc2Cl)cc1
InChIKey: JWQGYZZEOABZKH-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 436.93, ALogP 2.15, HBA 6, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): C=CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: YCPICDNLSPCVHC-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.97, ALogP 2.71, HBA 6, HBD 4, PSA 99.38, QED 0.34
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCO)cc2Cl)cc1
InChIKey: VMKXALKMLJJDTP-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 466.96, ALogP 1.52, HBA 7, HBD 5, PSA 119.61, QED 0.36
Compound (SMILES): O=c1[nH]c(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: AKHUKZJZNGHOJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.69, ALogP 3.24, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=c1[nH]c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: PDSXUXCWTDUVSZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 267.24, ALogP 2.5, HBA 4, HBD 1, PSA 88.89, QED 0.57
Compound (SMILES): CCc1nc2ccccc2c(=O)[nH]1
InChIKey: LUANCFNZZLKBOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 174.2, ALogP 1.49, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): CC(C)=NN1C(=O)c2ccccc2NC1(C)C
InChIKey: IYFQTKRPLULTFL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.3, ALogP 2.69, HBA 3, HBD 1, PSA 44.7, QED 0.76
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2)N1/N=C/c1ccccc1
InChIKey: XDNVQLYIILLRDP-PXLXIMEGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.39, ALogP 4.29, HBA 3, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OQSRBUHCUKFCAC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 356.35, ALogP 3.47, HBA 4, HBD 0, PSA 80.52, QED 0.48
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: QQLJBRVQBGRWLJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 311.36, ALogP 3.56, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2OC(F)(F)F)CC1
InChIKey: WGPQNZMHIHQQTK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 395.35, ALogP 4.46, HBA 3, HBD 0, PSA 46.61, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2cccc(Br)c2)CC1
InChIKey: IJRAFKXQYZJFHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.25, ALogP 4.32, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: LQUCAOVPUZXAJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.44, ALogP 2.21, HBA 4, HBD 1, PSA 97.54, QED 0.81
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCOC)cc2Cl)cc1
InChIKey: JAAKCPJMYZNUIK-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 480.99, ALogP 2.17, HBA 7, HBD 4, PSA 108.61, QED 0.39
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCF)cc2Cl)cc1
InChIKey: UIWPNULITLPLPU-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 468.95, ALogP 2.49, HBA 6, HBD 4, PSA 99.38, QED 0.42
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(F)F)cc2Cl)cc1
InChIKey: PUXBIQNREQEAEK-ZXGKGEBGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.94, ALogP 2.79, HBA 6, HBD 4, PSA 99.38, QED 0.43
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(F)(F)F)cc2Cl)cc1
InChIKey: QQPIMULISSQJNK-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 504.93, ALogP 3.09, HBA 6, HBD 4, PSA 99.38, QED 0.44
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O
InChIKey: SDHTXBWLVGWJFT-XKCURVIJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/ATP induced human THP1 cells
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.44, ALogP 0.38, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccccc2F)CC1
InChIKey: PKZCDDPQKFKJBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.35, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1
InChIKey: ZEDUJYKZFCQXOW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 396.46, ALogP 3.4, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: QHGJBDZFSMLUSV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by competitive binding assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 329.35, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCCCO)cc2Cl)cc1
InChIKey: AGYXXIHBHOZKHJ-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.99, ALogP 1.91, HBA 7, HBD 5, PSA 119.61, QED 0.33
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)=O)cc2Cl)cc1
InChIKey: KWOWHAUICILTFI-RXFVIIJJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.97, ALogP 2.11, HBA 7, HBD 4, PSA 116.45, QED 0.44
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)O)cc2Cl)cc1
InChIKey: MAISLFRSPARSGN-GEMFNBEASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.99, ALogP 1.91, HBA 7, HBD 5, PSA 119.61, QED 0.37
Compound (SMILES): CCCNCCc1ccc([N+](=O)[O-])cc1
InChIKey: ODYUCBYYPNQUGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 208.26, ALogP 2.14, HBA 3, HBD 1, PSA 55.17, QED 0.44
Compound (SMILES): CCCCN(CCCC)CCCc1ccc([N+](=O)[O-])cc1
InChIKey: RQYGHCATHJZLFY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 292.42, ALogP 4.43, HBA 3, HBD 0, PSA 46.38, QED 0.45
Compound (SMILES): CCCCN(CCCC)C(=O)CCc1ccc(F)cc1
InChIKey: ZIRWOWVALAJYKX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from sigma 1 receptor in guinea pig liver homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 32063 nM (pChEMBL 4.489999771118164)
Descriptors: MW 279.4, ALogP 4.19, HBA 1, HBD 0, PSA 20.31, QED 0.66
Compound (SMILES): C=CCc1cc(OC)c(OC)cc1O
InChIKey: IHAVVJBEVFMSES-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Schizosaccharomyces pombe 972h-
UniProt: Q10283
Assay: Inhibition of Schizosaccharomyces pombe HMG-CoA reductase by spectrophotometry
Measurement: IC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 194.23, ALogP 2.14, HBA 3, HBD 1, PSA 38.69, QED 0.75
Compound (SMILES): CCCc1cc(OC)c(OC)cc1O
InChIKey: ISZBIRHKLDXQMU-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometrically
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 196.25, ALogP 2.36, HBA 3, HBD 1, PSA 38.69, QED 0.8
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)F)cc2Cl)cc1
InChIKey: RHSVSHILTKCKDF-GEMFNBEASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 482.98, ALogP 2.88, HBA 6, HBD 4, PSA 99.38, QED 0.44
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(COCC(C)(F)F)cc2Cl)cc1
InChIKey: DGGZVTOTLFJBFE-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as inhibition of [14C]alpha-methyl-D-glucopyranoside uptake after 1.5 hrs by liquid scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.97, ALogP 3.18, HBA 6, HBD 4, PSA 99.38, QED 0.42
Compound (SMILES): O=P(O)(O)C(F)(F)c1cccc(-c2ccccc2)c1
InChIKey: OSEBCICKOAXUEA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotometric plate reader analysis
Measurement: Ki = 337000 nM (pChEMBL 3.4700000286102295)
Descriptors: MW 284.2, ALogP 3.58, HBA 1, HBD 2, PSA 57.53, QED 0.85
Compound (SMILES): CCCCCCCCCc1ccc(CNCCCP(O)O)cc1
InChIKey: YTTNOAFOCBYIIG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 4.76, HBA 3, HBD 3, PSA 52.49, QED 0.34
Compound (SMILES): CSCC[C@H](N)CSSC[C@@H](Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: QXXMSEVVNUSHKJ-PEIRWHMSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was evaluated for inhibition of enkephalin degrading enzyme, aminopeptidase N(APN)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 582.86, ALogP 5.78, HBA 7, HBD 2, PSA 81.42, QED 0.12
Compound (SMILES): O=C(NC1CN2CCC1CC2)C(Cc1ccc2ccccc2c1)N/C(=N/C1CCCCC1)NC1CCCCC1
InChIKey: DQUWHEDLZKSAKF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity against human IMR 90 fetal lung fibroblast bradykinin receptor B2
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 529.77, ALogP 5.16, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: JUUPLNBGGKLDFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant was determined in an HIV-1 reverse transcriptase assay in which the [3H]dTTP concentration was varied (i.e. 40, 20, 10, 6, and 4 uM
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 541.19, ALogP 0.86, HBA 10, HBD 5, PSA 263.44, QED 0.13
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: TXZJWJKTYUNDIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 1304.6 nM (pChEMBL 5.880000114440918)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C[C@@H](N)[C@@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-MLUIRONXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: LBVQFALCKFOREH-NCZFFCEISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.36, ALogP 5.02, HBA 4, HBD 3, PSA 113.29, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIKey: PSDPRIXDACWPPD-USYSLJQJSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.4, ALogP 5.77, HBA 4, HBD 3, PSA 113.29, QED 0.28
Compound (SMILES): Cc1cn([C@H]2C[C@H](CF)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: FRCFVCUGTVLSMX-IWSPIJDZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase (TMPKh)
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.23, ALogP -0.17, HBA 6, HBD 3, PSA 130.85, QED 0.64
Compound (SMILES): Cc1cn([C@H]2C[C@H](CN=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: RBJFKTLXEOJJBT-IWSPIJDZSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 361.25, ALogP 0.17, HBA 7, HBD 3, PSA 179.61, QED 0.28
Compound (SMILES): C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCP(=O)(O)OCCCNCCCCN
InChIKey: YVYPPQFPNSNQLR-STQMWFEESA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibition of Glutathionylspermidine synthetase from Escherichia coli, value taken from literature
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.45, ALogP -1.32, HBA 8, HBD 7, PSA 206.1, QED 0.1
Compound (SMILES): Cc1cn([C@H]2C[C@H](CO)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: PJHBWHSSFZJDCP-IWSPIJDZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase (TMPKh)
Measurement: Ki = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 336.24, ALogP -1.15, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): Cc1cn([C@H]2C[C@H](CN)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: PUVBLTZKPNZGIZ-IWSPIJDZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: In Vitro inhibition of Thymidine Monophosphatase Kinase (TMPKh)
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 335.25, ALogP -1.18, HBA 7, HBD 4, PSA 156.87, QED 0.49
Compound (SMILES): C=CCN/C(N)=N\CCCC(N)C(C)=O
InChIKey: SQSAXRFSMUPPDO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for binding affinity against recombinant inducible nitric oxide synthase (iNOS) from mouse
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 212.3, ALogP -0.23, HBA 3, HBD 3, PSA 93.5, QED 0.24
Compound (SMILES): Cc1nc(/N=N/c2cc(CP(=O)(O)O)cc(CP(=O)(O)O)c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: DIMZYCRRNRYPOZ-VHEBQXMUSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 3 (P2X3) at 3 uM, expressed in Xenopus oocytes
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 539.27, ALogP 2.29, HBA 9, HBD 7, PSA 256.73, QED 0.13
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C(\F)P(=O)(O)O)c2n1
InChIKey: AEMSKSDTIXCPHB-BJMVGYQFSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory concentration against human erythrocytic purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.26, ALogP 1.61, HBA 7, HBD 4, PSA 147.38, QED 0.51
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3/C=C/P(=O)(O)O)c2n1
InChIKey: ZIHFEHLASQGCRW-AATRIKPKSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory concentration against human erythrocytic purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 347.27, ALogP 1.31, HBA 7, HBD 4, PSA 147.38, QED 0.52
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3CC(F)(F)P(=O)(O)O)c2n1
InChIKey: INZHBYAJWMYEDY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory concentration against human erythrocytic purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.27, ALogP 1.48, HBA 7, HBD 4, PSA 147.38, QED 0.48
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccccc3C(F)C(F)(F)P(=O)(O)O)c2n1
InChIKey: CRQHLFRDYLIVLG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibitory concentration against human erythrocytic purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 403.26, ALogP 1.94, HBA 7, HBD 4, PSA 147.38, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NP(=O)(O)O)C(=O)O
InChIKey: CLIMBNUVYUXMGO-IMJSIDKUSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 240.15, ALogP -1.35, HBA 3, HBD 5, PSA 135.96, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: MXKIKFUSDCQISH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.55, ALogP 3.9, HBA 5, HBD 0, PSA 49.16, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C(C)=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: KKOJXBFXJLMVQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.55, ALogP 3.11, HBA 5, HBD 0, PSA 40.95, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C)S(C)(=O)=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: ZMOLQEXRXSEFTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.55, ALogP 1.75, HBA 6, HBD 0, PSA 58.02, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCC3)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: MGMAOCQBXYAIAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 438.57, ALogP 2.59, HBA 6, HBD 0, PSA 58.02, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: GTZNVYAEUSSGEP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 370.5, ALogP 2.49, HBA 5, HBD 1, PSA 49.74, QED 0.85
Compound (SMILES): CC(C)NC(=O)c1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: OZJFEUXVMAYQLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 398.55, ALogP 3.27, HBA 5, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): CNC(=O)c1ccc(CN2CCN(c3ccccc3OC)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: DEWJIXZONPLATG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 342.44, ALogP 1.72, HBA 5, HBD 1, PSA 49.74, QED 0.9
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCCC3)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: PXZPBPKYRSLIMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.65, ALogP 3.76, HBA 6, HBD 0, PSA 58.02, QED 0.43
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCC3)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: CRMFEDHJPJAJEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 466.63, ALogP 3.37, HBA 6, HBD 0, PSA 58.02, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: BEYGWECEWJCQAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.57, ALogP 4.29, HBA 5, HBD 0, PSA 49.16, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc(CN3CCCCC3=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: JMWDVUGNJUZUEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 410.56, ALogP 2.91, HBA 5, HBD 0, PSA 40.95, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: SGOMBUWANDMHJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.61, ALogP 2.53, HBA 6, HBD 0, PSA 58.02, QED 0.64
Compound (SMILES): CCCCS(=O)(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: KJANUHNOILADIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.69, ALogP 3.7, HBA 6, HBD 0, PSA 58.02, QED 0.5
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN)c2)CC1.O=C(O)CCC(=O)O
InChIKey: WJHRFTWKCAXOIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 339.48, ALogP 3.25, HBA 4, HBD 1, PSA 41.73, QED 0.88
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCCCC3=O)o2)CC1.O=C(O)CCC(=O)O
InChIKey: VEHQPMITEYDLOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.6, ALogP 4.68, HBA 5, HBD 0, PSA 49.16, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCc2ccc(CN3CCCCC3=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: APBZGTCZIVSRAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 438.62, ALogP 3.69, HBA 5, HBD 0, PSA 40.95, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C(=O)C(C)C)C(C)C)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: FCAOBWKOUZTRRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 454.66, ALogP 4.53, HBA 5, HBD 0, PSA 40.95, QED 0.56
Compound (SMILES): CCCCC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: VMYOGWDPCQRXGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.58, ALogP 3.5, HBA 5, HBD 0, PSA 40.95, QED 0.63
Compound (SMILES): CCCCC(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)n1C.O=C(O)CCC(=O)O
InChIKey: FRWAFVAOJRLBAX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 440.63, ALogP 4.28, HBA 5, HBD 0, PSA 40.95, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN(C)C(C)=O)n2C)CC1.O=C(O)CCC(=O)O
InChIKey: YAHJYFIKWCCBLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 370.5, ALogP 2.33, HBA 5, HBD 0, PSA 40.95, QED 0.78