lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc([N+](=O)[O-])ccc4n2)CC1)O3
InChIKey: KRIGTODSZRNOTC-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.52, ALogP 3.96, HBA 8, HBD 0, PSA 93.86, QED 0.33
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: RMHOFEFHGRLHFR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 460.62, ALogP 3.9, HBA 4, HBD 2, PSA 62.81, QED 0.56
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1OC1CCCC1
InChIKey: KSBWTRHMRPGQHS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 424.5, ALogP 4.77, HBA 7, HBD 0, PSA 61.53, QED 0.59
Compound (SMILES): CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: QGWBVZWPJNPMJP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 387.27, ALogP 4.16, HBA 6, HBD 0, PSA 70.63, QED 0.66
Compound (SMILES): CCC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: ZQHAGKUWVXLULH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 401.3, ALogP 4.55, HBA 6, HBD 0, PSA 70.63, QED 0.61
Compound (SMILES): C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-ZETCQYMHSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human TOP2B assessed as reduction in relaxation of supercoiled DNA using kDNA as substrate incubated for 30 min
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): CCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: PJVZVXZGMSGYOI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at progesterone receptor in human T47D cells by alkaline phosphatase release based reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 400.31, ALogP 5.15, HBA 5, HBD 0, PSA 57.74, QED 0.57
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(S(C)(=O)=O)c1
InChIKey: BNEWKCQMHNLUAC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 355.5, ALogP 3.18, HBA 5, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): CCCN(CCC)C(=O)c1cc(CCO)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: HYIFLHYYKUNIJV-AJQTZOPKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 611.73, ALogP 4.26, HBA 6, HBD 4, PSA 111.13, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(C)NC(C)=O)c1
InChIKey: UGBSEOTXZMYIEQ-FEYGOSSJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 652.78, ALogP 4.92, HBA 6, HBD 4, PSA 120, QED 0.16
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: BEBBWNXNDVSPEC-UPRFYVTDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 684.78, ALogP 5.88, HBA 7, HBD 4, PSA 121.28, QED 0.05
Compound (SMILES): CO/N=C(/C)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: DMNRRHNNMFCWGH-UILNDYLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 676.74, ALogP 5.47, HBA 7, HBD 4, PSA 121.28, QED 0.1
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCOC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: UQHVRVYGEAIGAH-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 460.53, ALogP 3.76, HBA 8, HBD 1, PSA 103.82, QED 0.57
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(C(F)(F)F)c1
InChIKey: LNLYLRUNDXDYHW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.41, ALogP 4.8, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1[N+](=O)[O-]
InChIKey: SQAQWRILRQJLJZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 322.41, ALogP 3.69, HBA 5, HBD 0, PSA 72.68, QED 0.27
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\O)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: MLQVWTFEORRPFZ-RQKIFUPDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 630.71, ALogP 3.59, HBA 8, HBD 4, PSA 140.56, QED 0.14
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)c1
InChIKey: WMDLKMJFPVHZPM-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.62, ALogP 2.86, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: LYVMHNNDJFSBDO-BFBYKYGFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 694.8, ALogP 4.8, HBA 8, HBD 3, PSA 129.56, QED 0.11
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Sc2ccccc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: ZJTTUPATNKQEFG-MPQUPPDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 > 333 nM (pChEMBL 6.478000164031982)
Descriptors: MW 675.84, ALogP 6.88, HBA 6, HBD 3, PSA 90.9, QED 0.11
Compound (SMILES): Cn1ccc2cccc(CNc3cccc(-c4c(-c5ccccc5)nnc5c(Cl)cccc45)c3)c21
InChIKey: DFDLNHGSXIIXAJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRalpha ligand binding domain (197-447) expressed in Escherichia coli
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 475, ALogP 7.72, HBA 4, HBD 1, PSA 42.74, QED 0.28
Compound (SMILES): Cn1ccc2cccc(CNc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: IDEFAXMSWQNUAX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 521.59, ALogP 8.62, HBA 3, HBD 1, PSA 29.85, QED 0.24
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCCC2)cc1
InChIKey: OFRSNDSJZBJMQZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 303.45, ALogP 4.31, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIKey: QQRXGXBWHQIHNH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YGWSIAKZEDQVBU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 348.41, ALogP 3.19, HBA 7, HBD 2, PSA 114.91, QED 0.55
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: IYAFDRKTMVINNA-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.69, ALogP 1.95, HBA 8, HBD 3, PSA 105.32, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: YXKFALZVRFVXFA-QHHAFSJGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Uncompetitive inhibition of COX2 by Lineweaver-Burk plot analysis
Measurement: Ki = 65500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 338.36, ALogP 2.66, HBA 4, HBD 5, PSA 105.58, QED 0.36
Compound (SMILES): CN(C)C[C@H]1CCC[C@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: RXJIAQGHWRMBEZ-ZIAGYGMSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cell membranes
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(F)cc(Cl)c1
InChIKey: DEPZVFJRGVKNJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 359.83, ALogP 3.74, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2sccc2c1
InChIKey: RXPBJKRWQYAHSE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.49, ALogP 4.16, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1csc2ccccc12
InChIKey: ZVQVWCQOAHBIGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.49, ALogP 4.16, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cscc1-c1ccccn1
InChIKey: KWAFUBLIEZQFJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 4.07, HBA 4, HBD 0, PSA 39.68, QED 0.66
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: IVPNFBSJVQIJTD-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.52, ALogP 3.58, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3SC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: XCNJIEUIDFBRCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.53, ALogP 4.85, HBA 4, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2CCc2ccccc2)cc1
InChIKey: SQDQYYZHLUAFFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by chemiluminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.56, ALogP 4.58, HBA 4, HBD 0, PSA 54.45, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-c2nnn[nH]2)cc1
InChIKey: PUPPQMKIIHTAGP-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 2337 nM (pChEMBL 5.630000114440918)
Descriptors: MW 470.45, ALogP 2.92, HBA 6, HBD 1, PSA 95.08, QED 0.59
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(Cl)c1
InChIKey: AZORJLGCYRQCSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 375.82, ALogP 3.86, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: IKZIGILJXHWDKK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at human neuropeptide Y1 receptor expressed in CHO cells by [35]GTPgammaS assay
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.92, ALogP 4.29, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: TZJALUIVHRYQQB-XLRXWWTNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) by fluorescence assay
Measurement: IC50 = 26440 nM (pChEMBL 4.579999923706055)
Descriptors: MW 676.67, ALogP 0.07, HBA 15, HBD 8, PSA 238.2, QED 0.14
Compound (SMILES): CC(C)N1CCN(CCN2CCN(c3ccc(F)c(C#N)c3)C2=O)CC1
InChIKey: SDVCLZNNONYWDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.45, ALogP 1.97, HBA 4, HBD 0, PSA 53.82, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2ccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c(Cl)c2)C[C@H](C)O1
InChIKey: VKWWQEMYALMTST-ZACQAIPSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 550.02, ALogP 5.01, HBA 5, HBD 0, PSA 53.09, QED 0.5
Compound (SMILES): COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc1O
InChIKey: BMJHAAZDURGGSC-TZIWHRDSSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5cc(=O)c6cc(C)ccc6o5)cc4)cc3)cc(=O)c2c1
InChIKey: MJRMGLJQJOXSDU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells by Lineweaver-Burke plot analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 706.79, ALogP 7.37, HBA 10, HBD 0, PSA 115.8, QED 0.08
Compound (SMILES): COc1cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc(O)c1O
InChIKey: XGTBMCGGGJLOPS-RBBKRZOGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c(Cl)c1
InChIKey: PBUJJYXSAFWNJJ-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.91, ALogP 4.8, HBA 4, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): COc1c(O)cc(C(=O)O[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)cc1O
InChIKey: BXDRTHBTGNNTEW-LEWJYISDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.4, ALogP 2.83, HBA 10, HBD 6, PSA 166.14, QED 0.25
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)c4c(c(CC=C(C)C)c3O2)OC(C)(C)C=C4)c(O)c1
InChIKey: DODLFMXUTHHGIM-NRFANRHFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by spectrophotometry
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 436.5, ALogP 5.51, HBA 6, HBD 2, PSA 85.22, QED 0.62
Compound (SMILES): O=C(O)c1cc(N(CCc2ccccc2)CCc2ccccc2)[nH]n1
InChIKey: MGKKDEWPHZLIHV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 3.4, HBA 3, HBD 2, PSA 69.22, QED 0.66
Compound (SMILES): COc1cccnc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)c3ccccc3)cc2Cl)CC1.Cl
InChIKey: INSLEXDINMBLIJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 493.01, ALogP 4.62, HBA 5, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): CC(C)c1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1
InChIKey: CABPVRYEFMWZCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.48, ALogP 4.07, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): c1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc4ccccc4n3)cc2)nc1
InChIKey: DFNFLUGTVIQPPV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.44, ALogP 5.27, HBA 4, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)CN[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O
InChIKey: WNKKIZAQIDNXQY-ADWZWCNWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopiperazine-1-sulfonic acid from mouse MCH1R
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 2420.95
Compound (SMILES): Nc1cnc2ccn(S(=O)(=O)c3c(Cl)nc4sccn34)c2c1
InChIKey: FASSZBVWSHEOJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 353.82, ALogP 2.22, HBA 8, HBD 1, PSA 95.28, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(S(=O)(=O)c5c(Cl)nc6sccn56)c4c3)cn2)CC1
InChIKey: SREQSZJIFSJCQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 588.12, ALogP 5.07, HBA 11, HBD 0, PSA 116.62, QED 0.29
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): CCc1c(Sc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: QBMFWFGDNCWVHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 328.44, ALogP 3.22, HBA 4, HBD 1, PSA 54.86, QED 0.68
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc(-c4ccc(Br)cc4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIKey: GIGYMMXJSARELS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as conversion of [gamma-14C]L-arginine to [14C]L-citrulline by radioactive assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.31, ALogP 5.1, HBA 3, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)cc(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: HERIZPADSDINJL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.44, ALogP 2.8, HBA 6, HBD 1, PSA 82.45, QED 0.67
Compound (SMILES): CCc1c(Oc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: WXVUWJSLIKNMLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 312.37, ALogP 2.86, HBA 4, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: QMOREXFVRNUFEF-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.43, ALogP 2.52, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): Cc1ccccc1CNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: BAYFQZNOJGNMRE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 326.42, ALogP 3.78, HBA 4, HBD 1, PSA 50.69, QED 0.93
Compound (SMILES): O=C(NCCc1ccccc1)Oc1ccc(C2=NCCS2)cc1
InChIKey: OQTBUQQEXIHDRR-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.42, ALogP 3.51, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): CC(=O)/C1=C/Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O
InChIKey: NYZNNKMKRXQWHA-GXDHUFHOSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.44, ALogP 4.32, HBA 5, HBD 1, PSA 73.1, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CCCC2)c1
InChIKey: KGARMPGARVQPAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 16160 nM (pChEMBL 4.789999961853027)
Descriptors: MW 370.49, ALogP 4.65, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc(-c2csnn2)cc1
InChIKey: ZVFCLQQJIURQSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 311.37, ALogP 3.49, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCSC)C(N)=O)C(C)C
InChIKey: FMBGOORJEKQQLG-JUZZZACGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 856.13, ALogP 1.19, HBA 11, HBD 10, PSA 276.65, QED 0.05
Compound (SMILES): O=C(NO)c1ccc(CCCS(=O)(=O)c2ccccc2)cc1
InChIKey: AODHHUCBDOFHHG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.38, ALogP 2.21, HBA 4, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): O=C(CN1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: IYGIXVNAMZPBDK-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 474.95, ALogP 3.13, HBA 6, HBD 2, PSA 83.44, QED 0.57
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1
InChIKey: MDKDQNGCULOJOS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of MGL in Wistar rat cerebral membrane by HPLC
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 279.34, ALogP 3.14, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CCC2C=CCC2)c(=O)[nH]c1=O
InChIKey: ZZCRQXHKYYPPLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 354.45, ALogP 3.86, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1
InChIKey: XQTARQNQIVVBRX-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.3, ALogP 1.15, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cccn2)CC1
InChIKey: PGDZKICIZRFRTP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.4, ALogP 2.79, HBA 3, HBD 1, PSA 50.16, QED 0.95
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC2)c(=O)[nH]c1=O
InChIKey: MEMRFIARZURKCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1775 nM (pChEMBL 5.75)
Descriptors: MW 326.4, ALogP 2.36, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): CN(C)c1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZUOVTFWGFULART-ONEWSNCBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 507.67, ALogP 6.02, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: BLVRDPUKIXDEBG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): COC(=O)CCC(=O)OC
InChIKey: MUXOBHXGJLMRAB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 146.14, ALogP 0.11, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JZJJYUZXSSJSRW-IGDALVITSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Antagonist activity at vasopressin V1a receptor in phenoxybenzamine-treated Wistar rat uterus assessed as inhibition of vasopressin-induced arterial vasopressor activity treated 1 min prior to vasopressin challenge
Measurement: Kd > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1100.34
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCCC2)c1
InChIKey: GHPMIBNDBNJHAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 370.49, ALogP 4.65, HBA 4, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)NCC(O)C(F)(F)F
InChIKey: HMBWNNQNRWCNOB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 444.88, ALogP 4.24, HBA 4, HBD 2, PSA 65.71, QED 0.67
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C\C)c2)c1
InChIKey: IDZDKMNEPBYXQX-ALCCZGGFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of COX2 in sheep placental vesicle by enzyme immunoassay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.37, ALogP 4.83, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): O=C(NCC1(O)CCCCC1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: DXDXQXHFSCYCGC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.54, ALogP 4.52, HBA 4, HBD 2, PSA 57.5, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: LSTBCAMTBZQTCR-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by continuous fluorimetric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.47, ALogP 1.44, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCCCC1
InChIKey: TWYLSOUGCHUFAB-INIZCTEOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.85, ALogP 2.59, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(C)cc2C)CC1
InChIKey: VFWKLRQPRKIPLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]rimonabant from human CB2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 466.97, ALogP 4.72, HBA 5, HBD 0, PSA 67.67, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccccc2)o1
InChIKey: RFJQGIYJJLWZJP-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 162.15, ALogP 1.03, HBA 3, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): O=C(NCc1c(O)cc(Cl)cc1Cl)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: PRURCEGUXKSSRQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 526.39, ALogP 6.04, HBA 4, HBD 2, PSA 57.5, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIKey: LJNAPUOGBUEEKN-BPJDKYJYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.34, ALogP 0.93, HBA 4, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(CCc3ccccc3)C(=O)N12
InChIKey: LOFZCAZPXULFIJ-ZCGPAKHCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of human recombinant FAP expressed in Sf9 cells by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 1.51, HBA 4, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)n2c(C)n1
InChIKey: OPCWNMLUZVXULW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 404.35, ALogP 4.28, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIKey: KTYLNGVSKMMZGB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.51, ALogP 2.18, HBA 6, HBD 1, PSA 60.4, QED 0.74
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCN(C)C2
InChIKey: FVPYDHLENFAFQH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 329.44, ALogP 2.55, HBA 4, HBD 1, PSA 46.5, QED 0.89
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4cccc(C#N)c4)cc23)cc1
InChIKey: LZZNTDQBJFLAPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1-mediated epithelial sodium channel activity in human M-1 cells assessed as short circuit current by whole cell electrophysiological transepithelial experiment
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.44, ALogP 5.13, HBA 3, HBD 2, PSA 89.77, QED 0.51
Compound (SMILES): COc1cccc2c1O[C@H](c1ccc(OCCCN3CCCC3)cc1)[C@@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-VGSWGCGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.607 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12
InChIKey: QPIQPTBXCPADIC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKK2 expressed in Bac-to Bac baculovirus system
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 2.91, HBA 7, HBD 1, PSA 86.74, QED 0.44
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1ccccc1)c1cccs1.[Br-]
InChIKey: WVSLILWGBHCSMD-RRVPVRNKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 478.63, ALogP 4.61, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCCC2)C1
InChIKey: NOSGURMRDGOTBW-HZCBDIJESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor by cell based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.56, ALogP 5.06, HBA 6, HBD 1, PSA 69.2, QED 0.45
Compound (SMILES): CC(O)[C@@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-ZJRLKYRESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2B NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from muscarinic acetylcholine receptor M1 in rat cortex homogenates
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1cccs1)C1CCCC1
InChIKey: RBDHPXXRYPWNOU-MAUKXSAKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 335.47, ALogP 2.76, HBA 5, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21.[Br-]
InChIKey: SVLMOWSUKMWKRN-BCGUBYTQSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 440.56, ALogP 4.3, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-]
InChIKey: PGRIFQFOBQZFTR-BCGUBYTQSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 440.56, ALogP 5.32, HBA 3, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)cc1OCCO
InChIKey: LPHSYLVECBOQQS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 402.45, ALogP 3.51, HBA 6, HBD 2, PSA 80.68, QED 0.6
Compound (SMILES): COC[C@@H]1CCCN1N1CCN(c2cccc(Cl)c2)C1=O
InChIKey: AQPYEVVJFZDJNJ-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.8, ALogP 2.61, HBA 3, HBD 0, PSA 36.02, QED 0.86
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: XSDHUMOXIOLBPZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 595.74, ALogP 5.94, HBA 8, HBD 2, PSA 114.04, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: RXMRMNBYCASITP-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 374.37, ALogP 3.08, HBA 4, HBD 2, PSA 72.94, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1OCCO
InChIKey: LVGQXLOFHAVOAQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 453.35, ALogP 4.67, HBA 6, HBD 2, PSA 80.68, QED 0.52