lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)c(CN(C)C)c1
InChIKey: RMKQQVTXLRWNDV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 368.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CN(C)Cc1cc(C(=O)N(C)C)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: WXULFWHQRUUESN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 382.38, ALogP 4.14, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): CN(C)Cc1cc(CNS(C)(=O)=O)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: USDWPOAZUSPDGS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 418.44, ALogP 3.49, HBA 5, HBD 1, PSA 67.87, QED 0.71
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: LNZJMMAGCBQXBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.47, ALogP 4.51, HBA 5, HBD 0, PSA 71.62, QED 0.45
Compound (SMILES): Cn1cc(N(Cc2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: SOIPUKRJUHBHBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.46, ALogP 4.65, HBA 5, HBD 0, PSA 71.62, QED 0.43
Compound (SMILES): Cc1cc(N2CCC3(CC2)OCCO3)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: OQEBLEZRSCIFJK-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 536.03, ALogP 4.37, HBA 7, HBD 4, PSA 115.5, QED 0.29
Compound (SMILES): CNC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: ILKQWXHVEJRPAL-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 507.04, ALogP 4.21, HBA 6, HBD 5, PSA 109.07, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(N(C)C)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: HEBKCUAEAWNUQL-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 521.07, ALogP 4.56, HBA 6, HBD 4, PSA 100.28, QED 0.28
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCCC2)c1
InChIKey: BNJKKTXCOINHEU-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 485.55, ALogP 4.73, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): CN(C)CCOC(c1ccccc1)c1ccccc1.Cl
InChIKey: PCHPORCSPXIHLZ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.36, ALogP 3.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccc(CN(c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIKey: CYGMIPBSBBLIPQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 418.5, ALogP 4.82, HBA 5, HBD 0, PSA 71.62, QED 0.43
Compound (SMILES): Cn1cc(N(Cc2ccc(O)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: JCCDHDXGTMQIQD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.47, ALogP 4.21, HBA 6, HBD 1, PSA 91.85, QED 0.48
Compound (SMILES): Cn1cc(N(Cc2ccc(CO)cc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1
InChIKey: YIOMJUPBPLUQTK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 434.5, ALogP 4, HBA 6, HBD 1, PSA 91.85, QED 0.45
Compound (SMILES): Cc1cc(N2CCC(N3CCCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: JKKIQRNCGVRLBH-AREMUKBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 547.1, ALogP 5.09, HBA 6, HBD 4, PSA 100.28, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(NC(=O)C3CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: KCSXXVMVRJMJFA-RUZDIDTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 561.09, ALogP 4.52, HBA 6, HBD 5, PSA 126.14, QED 0.22
Compound (SMILES): COC(=O)NC1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: VZGOJYYBQQYRJE-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 551.05, ALogP 4.35, HBA 7, HBD 5, PSA 135.37, QED 0.23
Compound (SMILES): COCCN(CCOC)C1CCN(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
InChIKey: MTUYBYGTWUVARZ-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 609.17, ALogP 4.59, HBA 8, HBD 4, PSA 118.74, QED 0.17
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCOCC2)c1
InChIKey: YUENSCUAFVNRDX-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 487.52, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCN(C)CC2)c1
InChIKey: PFQSNLMKOAZFJQ-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 500.56, ALogP 3.5, HBA 5, HBD 0, PSA 47.1, QED 0.6
Compound (SMILES): CCN1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: IYDCKVDSXPCRNQ-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 514.59, ALogP 3.89, HBA 5, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): CC(C)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: OKLULYSRPLVXSO-LJQANCHMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 528.62, ALogP 4.27, HBA 5, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): O=C(Oc1cccc2ccccc12)N1c2ccccc2Sc2ccccc21
InChIKey: BJICBLMMTYZFKB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 369.45, ALogP 6.64, HBA 3, HBD 0, PSA 29.54, QED 0.38
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc(C#N)cc2)cc1C(=O)N1CCCC1
InChIKey: UQSVMOZWLRRFGG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 384.48, ALogP 4.47, HBA 4, HBD 0, PSA 52.27, QED 0.65
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc(C(F)(F)F)cc2)cc1C(=O)N1CCCC1
InChIKey: WSKLDJRIBICHHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 427.47, ALogP 5.62, HBA 3, HBD 0, PSA 28.48, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: LJGPYHAVJULZAE-RIYZIHGNSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): Cc1cc(N2CCC(N3CCOCC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ANBSWCCVJMJABF-AREMUKBSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 563.1, ALogP 4.33, HBA 7, HBD 4, PSA 109.51, QED 0.27
Compound (SMILES): Cc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: VVICOEQHILEAPE-PHVLTXCSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 591.16, ALogP 5.1, HBA 7, HBD 4, PSA 109.51, QED 0.24
Compound (SMILES): Cc1cc(N2CCC(N3C[C@@H]4C[C@@H]3CO4)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LVOHHKIFPDWJJY-ONBPZOJHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 575.11, ALogP 4.47, HBA 7, HBD 4, PSA 109.51, QED 0.26
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZJATUHGFXPEBQJ-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 576.15, ALogP 4.24, HBA 7, HBD 4, PSA 103.52, QED 0.26
Compound (SMILES): CC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: NKJTYXXPGXIGTL-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 604.16, ALogP 4.16, HBA 7, HBD 4, PSA 120.59, QED 0.25
Compound (SMILES): COCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: CFXKXVRFVROHAJ-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 634.18, ALogP 3.78, HBA 8, HBD 4, PSA 129.82, QED 0.22
Compound (SMILES): COCCOCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: WCIIYKWDVLHGIY-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 678.23, ALogP 3.8, HBA 9, HBD 4, PSA 139.05, QED 0.17
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)C4CC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: FTKTXHIRMKWXBE-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 630.19, ALogP 4.55, HBA 7, HBD 4, PSA 120.59, QED 0.23
Compound (SMILES): COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: DRQNCWQLZYUQOI-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 620.15, ALogP 4.38, HBA 8, HBD 4, PSA 129.82, QED 0.24
Compound (SMILES): COCCOC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: AHPTUXAIRHFFGA-GDLZYMKVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 664.21, ALogP 4.39, HBA 9, HBD 4, PSA 139.05, QED 0.18
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: XWUXNFBFVBWTFY-MUUNZHRXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 650.18, ALogP 3.74, HBA 9, HBD 5, PSA 150.05, QED 0.18
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)N4CCOCC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: XSBPOCYYAOOLIV-SSEXGKCCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 675.23, ALogP 4.06, HBA 8, HBD 4, PSA 133.06, QED 0.23
Compound (SMILES): Cc1cc(N2CCC(N3CCN(C(=O)N4CCN(C)CC4)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: PXCKFKLPESDHTQ-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 688.28, ALogP 3.98, HBA 8, HBD 4, PSA 127.07, QED 0.23
Compound (SMILES): COC(=O)N1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1
InChIKey: KOBYKGQRNOECRN-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 544.57, ALogP 3.63, HBA 6, HBD 0, PSA 73.4, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCNCC2)c1
InChIKey: XAZFIGFWOPNZJX-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 486.54, ALogP 3.15, HBA 5, HBD 1, PSA 55.89, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@@H](O)C2)c1
InChIKey: UYNLBQQMXURQEN-CRAIPNDOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCC2)c1
InChIKey: HMFDXGSAJKOZIA-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 471.52, ALogP 4.34, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(CC(=O)NCCOc2ccccc2)s1
InChIKey: WJUOYRHRYZIBNE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 expressed in HEK293 cells using variable substrate concentration by Lineweaver-Burke plot
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 439.65, ALogP 4.44, HBA 7, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cc(OC)cc3c1[C@@H](C2)N(C)CC3
InChIKey: NMUGDOOOAXACRK-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]nemonapride from dopamine D2 receptor in rat forebrain
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 365.47, ALogP 4.54, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): CC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIKey: DTWNLESPHDGLAQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.51, ALogP 4.8, HBA 4, HBD 0, PSA 45.55, QED 0.56
Compound (SMILES): COC(=O)c1ccc(N(Cc2ccccc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIKey: HHUYAHYYUYTRFJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.51, ALogP 4.39, HBA 5, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C
InChIKey: WISGRSKPLFFILZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 379.42, ALogP 4.45, HBA 6, HBD 0, PSA 77.61, QED 0.34
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)O
InChIKey: UYZMGCAMZWVJGZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.36, ALogP 3.97, HBA 5, HBD 1, PSA 88.61, QED 0.54
Compound (SMILES): NC(C(=O)O)c1ccnn1O
InChIKey: IICRPKTXGWIJCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2C receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 157.13, ALogP -0.8, HBA 5, HBD 3, PSA 101.37, QED 0.49
Compound (SMILES): CCc1cnn(O)c1C(N)C(=O)O
InChIKey: ACNJBWIHIDXZIR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Activity at rat recombinant NR1/NR2C receptor expressed in Xenopus oocytes assessed as effect on glutamate-induced current by two voltage clamp electrophysiology
Measurement: EC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 185.18, ALogP -0.23, HBA 5, HBD 3, PSA 101.37, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(O)C2)c1
InChIKey: UYNLBQQMXURQEN-NNJIEVJOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CC[C@H](O)C2)c1
InChIKey: UYNLBQQMXURQEN-QAPCUYQASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 487.52, ALogP 3.31, HBA 5, HBD 1, PSA 64.09, QED 0.67
Compound (SMILES): COC(=O)C1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)C1
InChIKey: WIAOEHXPHMNOKO-TZHYSIJRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 529.56, ALogP 3.74, HBA 6, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(=O)O)C2)c1
InChIKey: JBRZAADBTXLKHT-AAFJCEBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 515.53, ALogP 3.65, HBA 5, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): Clc1ccc2cc[nH]c2c1
InChIKey: YTYIMDRWPTUAHP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 151.6, ALogP 2.82, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C
InChIKey: OOKTXTBYOYCHCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 406.49, ALogP 4.75, HBA 5, HBD 0, PSA 71.62, QED 0.4
Compound (SMILES): Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCCC1
InChIKey: FIIHLSUUPYBBJL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 418.5, ALogP 4.9, HBA 5, HBD 0, PSA 71.62, QED 0.42
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-XYMQPAMNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki = 1341 nM (pChEMBL 5.869999885559082)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-ZDHFQYEKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-ZZPXSOBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki = 3075 nM (pChEMBL 5.510000228881836)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WAYPCKDSUVRAAV-GJIXZQFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 624.74, ALogP 1.97, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-LMHKMPGVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki = 2763 nM (pChEMBL 5.559999942779541)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-AKOOALSVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-JPQUJUHESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki = 9617 nM (pChEMBL 5.019999980926514)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WCEMFCFLRANOGP-DRCGAMLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 638.77, ALogP 2.36, HBA 6, HBD 7, PSA 192.43, QED 0.12
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-ZIUUJSQJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki = 4228 nM (pChEMBL 5.369999885559082)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZYJDFOJIXLVUKV-ZCCUTQAASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 585.71, ALogP 1.49, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-IIZANFQQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZWSMYALLYGLVNZ-MYOTWTRRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6deltorphin-2 from delta opioid receptor in Wistar rat brain
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 599.73, ALogP 1.88, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCC(C(N)=O)C2)c1
InChIKey: GPAMOCZXZDWHJA-AAFJCEBUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.55, ALogP 3.06, HBA 5, HBD 1, PSA 86.95, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCCC2C(=O)O)c1
InChIKey: POEXHXPXERGIJJ-RBFZIWAESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 515.53, ALogP 3.8, HBA 5, HBD 1, PSA 81.16, QED 0.61
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cncn2)c1
InChIKey: ALJLAOVBUJZEDK-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 469.46, ALogP 3.32, HBA 6, HBD 0, PSA 71.33, QED 0.55
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cnnc2)c1
InChIKey: HZRLXFQWJIMSCI-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.46, ALogP 3.32, HBA 6, HBD 0, PSA 71.33, QED 0.55
Compound (SMILES): c1ccc(OC(C2=NCCN2)c2ccccc2)cc1
InChIKey: OABROWXKGQFLDH-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 252.32, ALogP 2.81, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CC(Oc1ccccc1/C=N/O)C1=NCCN1
InChIKey: JDVBCCBWSXJBJH-OVCLIPMQSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 233.27, ALogP 1.26, HBA 5, HBD 2, PSA 66.21, QED 0.47
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2ccnc2)c1
InChIKey: OWXLGMVYEVITDZ-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 468.48, ALogP 3.93, HBA 5, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(-n2cccn2)c1
InChIKey: SMCDJPTXKAILPP-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of C57BL/6 mouse 11betaHSD1 in presence of human serum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.48, ALogP 3.93, HBA 5, HBD 0, PSA 58.44, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(OC(C)(C)C(=O)O)c1
InChIKey: OHGJDYIYXOTBRB-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells by cell based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 504.5, ALogP 3.99, HBA 5, HBD 1, PSA 87.15, QED 0.6
Compound (SMILES): C=C(C)C(O)CC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: NCHZAFAGBAEJJJ-BAYITLGHSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 408.49, ALogP 4.91, HBA 5, HBD 4, PSA 97.99, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O
InChIKey: LRSMBOSQWGHYCW-MDGZPELGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.5, ALogP 5.93, HBA 4, HBD 3, PSA 77.76, QED 0.3
Compound (SMILES): CC(C)C(Nc1ccccc1)C(=O)N1CCCCN1C#N
InChIKey: RSZBUQVRCRNXMR-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 286.38, ALogP 2.44, HBA 4, HBD 1, PSA 59.37, QED 0.86
Compound (SMILES): CC(C)C(Nc1ccc(Cl)cc1)C(=O)N1CCCCN1C#N
InChIKey: BKMARWROUWRNAF-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.82, ALogP 3.1, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CC(C)C(Nc1cccc(Cl)c1)C(=O)N1CCCCN1C#N
InChIKey: UJHQYDKTGZAAFX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 320.82, ALogP 3.1, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CC(C)C(Nc1cccc(C(F)(F)F)c1)C(=O)N1CCCCN1C#N
InChIKey: MANOSMRLHJERON-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 354.38, ALogP 3.46, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): CC(C)(C)CCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIKey: YUICXLFAQWTQHG-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 352.87, ALogP 4.98, HBA 4, HBD 0, PSA 54.5, QED 0.66
Compound (SMILES): CC(C)(C)CCCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIKey: PHDAPWSITYILFC-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.9, ALogP 5.37, HBA 4, HBD 0, PSA 54.5, QED 0.61
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CC3CCCCC3)c2n1
InChIKey: ZMGKSZRPSXSLQP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 364.88, ALogP 5.13, HBA 4, HBD 0, PSA 54.5, QED 0.64
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCC3)c2n1
InChIKey: FTEBHYTXXKJNBZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 378.91, ALogP 5.52, HBA 4, HBD 0, PSA 54.5, QED 0.59
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCCC3CCCCC3)c2n1
InChIKey: YWMLMYKWRUODJF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.93, ALogP 5.91, HBA 4, HBD 0, PSA 54.5, QED 0.52
Compound (SMILES): CO/N=C/c1ccccc1OC(C)C1=NCCN1
InChIKey: YTQHOBJMFUQZEK-CXUHLZMHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 247.3, ALogP 1.44, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): CCO/N=C/c1ccccc1OC(C)C1=NCCN1
InChIKey: BVWLLEDYRCHASI-LICLKQGHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 261.32, ALogP 1.83, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): CC(Oc1ccccc1/C=N/OCc1ccccc1)C1=NCCN1
InChIKey: KUWSYGHOSHDWCB-LPYMAVHISA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 323.4, ALogP 3.01, HBA 5, HBD 1, PSA 55.21, QED 0.63
Compound (SMILES): C=CCc1ccccc1OC(C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): CC(Oc1ccccc1C1CCCC1)C1=NCCN1
InChIKey: WIQCERUTOBWUOL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 258.36, ALogP 3.11, HBA 3, HBD 1, PSA 33.62, QED 0.9
Compound (SMILES): CC(Oc1ccccc1C1CCCCC1)C1=NCCN1
InChIKey: RIMQFOFQYZBTDB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 272.39, ALogP 3.5, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): c1ccc(-c2ccccc2OC(C2=NCCN2)c2ccccc2)cc1
InChIKey: XXOSLSPHUHLICG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 328.42, ALogP 4.48, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
InChIKey: PMXMIIMHBWHSKN-UHFFFAOYSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of transient outward potassium current (Ito) current in Chinese Hamster Ovary (CHO) K1 cells expressing human Kv4.3 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 426.49, ALogP 3.08, HBA 7, HBD 1, PSA 84.39, QED 0.69
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2
InChIKey: YKGCBLWILMDSAV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDK1 assessed as inhibition of [33P] incorporation into substrate after 60 mins by scintillation counting
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CC(C)C(Nc1cccc(C#N)c1)C(=O)N1CCCCN1C#N
InChIKey: VCOJPMHZVSQSKW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 311.39, ALogP 2.32, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): Cc1cccc(NC(C(=O)N2CCCCN2C#N)C(C)C)c1
InChIKey: OCNRYIRRTPOMKW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 300.41, ALogP 2.75, HBA 4, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCN1C#N
InChIKey: ZEXMBYOEZWSCKY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 310.4, ALogP 1.86, HBA 5, HBD 1, PSA 85.67, QED 0.8
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCCCN1C#N
InChIKey: OCAFABUKPVDIBK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human recombinant cathepsin B
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.42, ALogP 2.26, HBA 5, HBD 1, PSA 85.67, QED 0.83
Compound (SMILES): CNCc1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: TYVFKNAUSZXXJC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.2, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): CN(C)Cc1ccccc1Cc1ccc(Cl)c(Cl)c1
InChIKey: RVVDMQMBQDIWKD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake in human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 294.23, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: RYKSGWSKILPDDY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.48, ALogP 4.08, HBA 5, HBD 2, PSA 110.44, QED 0.45
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCC3)c2n1
InChIKey: MTVNDTARQDTHDY-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.88, ALogP 5.13, HBA 4, HBD 0, PSA 54.5, QED 0.63
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCCC3)c2n1
InChIKey: GNUIBNJYDZYURK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 392.93, ALogP 5.91, HBA 4, HBD 0, PSA 54.5, QED 0.51
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCCCC3)c2n1
InChIKey: SKABQRUBNPTKTK-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.96, ALogP 6.3, HBA 4, HBD 0, PSA 54.5, QED 0.5
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3ccccc3)c2n1
InChIKey: FNKYIUJUGBJYQM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.86, ALogP 4.79, HBA 4, HBD 0, PSA 54.5, QED 0.51
Compound (SMILES): N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCc3ccc(Cl)cc3)c2n1
InChIKey: BJARUCXSUFPSCE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant cathepsin L by fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 407.3, ALogP 5.44, HBA 4, HBD 0, PSA 54.5, QED 0.44
Compound (SMILES): CN1CCc2cc(-c3ccccc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: NJWHLJABYCIZPL-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in Ltk deficient fibroblast cells by liquid scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 343.43, ALogP 4.52, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): CN1CCc2cc(-c3ccc(O)cc3)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: IEYKUJATGFZIHM-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in Ltk deficient fibroblast cells by liquid scintillation counting
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 359.43, ALogP 4.22, HBA 4, HBD 3, PSA 63.93, QED 0.57
Compound (SMILES): CCCCCc1cc2c(c(O)c1C(=O)O)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIKey: UCONUSSAWGCZMV-HZPDHXFCSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in COS7 cells using [14C]-oleoyl-2-arachidonoyl-glycerol as substrate measured after 20 mins by beta-counting method
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 358.48, ALogP 5.43, HBA 3, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: DBMFNEZMJWKKPU-QGZVFWFLSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 438.55, ALogP 3.76, HBA 6, HBD 1, PSA 85.36, QED 0.71
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]21
InChIKey: DMZNDCVSESDXQQ-BNIMDDLWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.47, ALogP 1.78, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]21
InChIKey: HUTVRUWGJZIBLI-BNIMDDLWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 369.4, ALogP 1.31, HBA 6, HBD 1, PSA 85.4, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccccn3)C[C@@H]21
InChIKey: SGZSKDAIMPUTKY-CKENWRIRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.38, ALogP 0.57, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]21
InChIKey: UGAJFBJKPIYEMY-CKENWRIRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE
Measurement: IC50 = 9044 nM (pChEMBL 5.039999961853027)
Descriptors: MW 363.82, ALogP 1.22, HBA 5, HBD 1, PSA 72.26, QED 0.87