lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C4CCNC4)CC3)c2)n[nH]c(=O)c1C
InChIKey: SPTBVSCVCJAIRX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 441.51, ALogP 1.01, HBA 5, HBD 2, PSA 98.4, QED 0.74
Compound (SMILES): N#Cc1cc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)ccc1F
InChIKey: AQQWBHSNYSMRRV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.47, ALogP 5.91, HBA 4, HBD 1, PSA 73.98, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)cc1
InChIKey: HDUFPXYTKOHYIW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 500.55, ALogP 4.54, HBA 5, HBD 2, PSA 110.35, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIKey: OYPQQMFNEGYGFY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 500.55, ALogP 4.54, HBA 5, HBD 2, PSA 110.35, QED 0.39
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc(C(c3ccc(F)cc3)c3ccc(F)cc3)sc2CC(=O)O)c1
InChIKey: SSDHMUHDOKIHJT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 499.56, ALogP 5.3, HBA 5, HBD 1, PSA 84.33, QED 0.37
Compound (SMILES): Cc1cc2c(=O)[nH]cc(Cc3ccc(F)c(C(=O)N4CCCNCC4)c3)n2c1
InChIKey: FAUHOUDPXZQRLB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 382.44, ALogP 2.1, HBA 4, HBD 2, PSA 69.61, QED 0.73
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3c(Cl)c(Cl)cn23)ccc1F)N1CCCNCC1
InChIKey: TYEHQEPKWMCWLN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 437.3, ALogP 3.1, HBA 4, HBD 2, PSA 69.61, QED 0.66
Compound (SMILES): CN1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: XWOJXDKXEJJHCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.33, ALogP 3.44, HBA 4, HBD 1, PSA 60.82, QED 0.66
Compound (SMILES): CC(=O)N1CCCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: DYJWTCOVYPYXKL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.34, ALogP 3.36, HBA 4, HBD 1, PSA 77.89, QED 0.63
Compound (SMILES): O=C(O)Cc1sc(Nc2ccc3ccccc3c2)nc1-c1ccc(Oc2ccccc2)cc1
InChIKey: LUMYFIZBELOLKZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.54, ALogP 7.13, HBA 5, HBD 2, PSA 71.45, QED 0.27
Compound (SMILES): O=C(O)Cc1sc(Cc2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: YUELAXVMQWRCCJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 343.84, ALogP 4.68, HBA 3, HBD 1, PSA 50.19, QED 0.73
Compound (SMILES): O=C(O)Cc1sc(Cc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
InChIKey: TYWSXIDFMRNWCP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.28, ALogP 5.33, HBA 3, HBD 1, PSA 50.19, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(Cc3ccc(Cl)cc3)sc2CC(=O)O)cc1
InChIKey: YGUWHKGGPRYCKD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 373.86, ALogP 4.69, HBA 4, HBD 1, PSA 59.42, QED 0.68
Compound (SMILES): C#CCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OC
InChIKey: WBACAQZZINXVMK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 339.78, ALogP 4.05, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): C=C=CCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1O
InChIKey: HPCAJGIOGMEMOW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 339.78, ALogP 4.45, HBA 5, HBD 2, PSA 67.27, QED 0.67
Compound (SMILES): C#CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: QCPPIWXNTVLCAK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 357.77, ALogP 4.19, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): C=C=CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O
InChIKey: RIBKVVLEGYLFLZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.77, ALogP 4.59, HBA 5, HBD 2, PSA 67.27, QED 0.65
Compound (SMILES): C#CCCCOc1cc2c(Nc3cccc(Cl)c3)ncnc2cc1OC
InChIKey: BHLKTDQPSGRIAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by ELISA
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 367.84, ALogP 4.83, HBA 5, HBD 1, PSA 56.27, QED 0.48
Compound (SMILES): CC[C@@]12CCN(CCc3ccc([N+](=O)[O-])cc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: KYYKQUNJBFUAAR-FPOVZHCZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 368.43, ALogP 3.66, HBA 5, HBD 1, PSA 75.84, QED 0.64
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1c(O)cccc12
InChIKey: UUUPIUUFWWDTDL-RDJZCZTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC[C@@]12CCN(Cc3ccc(F)cc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: SHZRGJVVFYZPIA-ICSRJNTNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.4, ALogP 3.85, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC[C@@]12CCN(CCc3ccc(F)cc3)C[C@@H]1Oc1c(O)cccc12
InChIKey: VVHSUUHMZLJMTM-FPOVZHCZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 341.43, ALogP 3.89, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccccc32)cc1
InChIKey: CSUOCBNBRQYVEW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.52, ALogP 5.59, HBA 4, HBD 0, PSA 44.12, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccccc32)cc1
InChIKey: NUJHMVSKPPLIJB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 379.5, ALogP 4.98, HBA 5, HBD 0, PSA 57.01, QED 0.42
Compound (SMILES): S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2
InChIKey: IFZAAQJJFQHGIG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.34, ALogP 2.26, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): CCCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2ccc(F)cc2)cc1
InChIKey: NZXWJBNMAOUGDC-SGWCAAJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 442.58, ALogP 7.71, HBA 4, HBD 1, PSA 59.92, QED 0.13
Compound (SMILES): CCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: LKOKEOYUZBYMCC-GZTJUZNOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 285.3, ALogP 3.06, HBA 5, HBD 1, PSA 72.81, QED 0.52
Compound (SMILES): CCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: RKEOSRSRXNLQCF-LDADJPATSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 299.33, ALogP 3.45, HBA 5, HBD 1, PSA 72.81, QED 0.5
Compound (SMILES): CCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: GPBQAYXYNOXDEZ-CPNJWEJPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 313.36, ALogP 3.84, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): CCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: OFSBWPPXZYRDPK-XSFVSMFZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 327.38, ALogP 4.23, HBA 5, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): CCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: RMVXLSAGDWMXBQ-RCCKNPSSSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 341.41, ALogP 4.62, HBA 5, HBD 1, PSA 72.81, QED 0.31
Compound (SMILES): C#CCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1
InChIKey: PLOWTFYCKMBDSF-RSSFEWKTSA-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 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 519.01, ALogP 2.28, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): C#CCCCCC#Cc1nc(NCc2cccc(Cl)c2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(C(=O)NC)C[C@H]34)c2n1
InChIKey: VPFDYFVHIDPXMF-WANRRHMFSA-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 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 533.03, ALogP 2.67, HBA 8, HBD 4, PSA 125.19, QED 0.26
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCc4cn(-c5cccc([N+](=O)[O-])c5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IWUHYHCVHKXXDY-JJSOTICRSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 683.13, ALogP 2.98, HBA 13, HBD 4, PSA 199.04, QED 0.07
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(-c5cccc([N+](=O)[O-])c5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: VUMUJRMOLVNSCZ-HDFRBTCWSA-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 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 697.16, ALogP 3.37, HBA 13, HBD 4, PSA 199.04, QED 0.07
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(-c5ccc(N)cc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: DJFFHKZRCZFCLV-HDFRBTCWSA-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 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 667.17, ALogP 3.05, HBA 12, HBD 5, PSA 181.92, QED 0.08
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(-c5ccc(C(=O)O)cc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: UCPDYBGQJCGJAF-KMXJCWFMSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 696.17, ALogP 3.16, HBA 12, HBD 5, PSA 193.2, QED 0.1
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(-c5ccc(N=C=S)cc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: UMBVSYQJMHGANC-SFOSGKPKSA-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 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 709.24, ALogP 4.2, HBA 13, HBD 4, PSA 168.26, QED 0.07
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(C(Br)C(=O)c5ccccc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: SJKQMHPNHNRFGL-IXWQHHIZSA-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 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 773.09, ALogP 4.25, HBA 12, HBD 4, PSA 172.97, QED 0.06
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(CCNC(C)=O)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: MSGUYHVTNUYYMV-IDFWRWHYSA-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 661.17, ALogP 1.61, HBA 12, HBD 5, PSA 185, QED 0.11
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(CCCCN)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: YBWBPVDIYJGYAO-IDFWRWHYSA-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 647.18, ALogP 2.22, HBA 12, HBD 5, PSA 181.92, QED 0.11
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(CCCCNC(C)=O)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: PPBMRSLAXYHEGD-HDFRBTCWSA-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 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 689.22, ALogP 2.39, HBA 12, HBD 5, PSA 185, QED 0.1
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(C56CC7CC(CC(C7)C5)C6)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: IMOUNXQRZGLBSG-DYHDFLJKSA-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 710.28, ALogP 4.4, HBA 11, HBD 4, PSA 155.9, QED 0.14
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(Cc5ccc(-n6sccc6=O)cc5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: CSBCHZMNVIHATB-ATYYWOKSSA-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 765.3, ALogP 3.74, HBA 14, HBD 4, PSA 177.9, QED 0.11
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(CCCCCCNC5SCC6NC(=O)NC65)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: WWOGGVDTYZTLQE-PBXRJOLISA-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 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 817.42, ALogP 2.75, HBA 14, HBD 7, PSA 209.06, QED 0.05
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(CCCCCCC(=O)NCCOCOCOCOCNC5SCC6NC(=O)NC65)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: CEALCIQCPCMMIL-VDBAZENWSA-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1008.6
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCc4cn(CCCCCCNC(=O)c5ccc(-c6c7ccc(=N)c(S(=O)(=O)O)c-7oc7c(S(=O)(=O)O)c(N)ccc67)c(C(=O)O)c5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: DUFFYMXQMNSLLQ-CFDBQPFWSA-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 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1191.7
Compound (SMILES): O=C(c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1)N1CCC(N2CCCC2)C1
InChIKey: ADZIWICILUZNFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 450.59, ALogP 5.06, HBA 4, HBD 0, PSA 41.37, QED 0.43
Compound (SMILES): CN(CCO)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1
InChIKey: QRJAKWCREBZWIN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.57, ALogP 3.89, HBA 5, HBD 1, PSA 61.6, QED 0.46
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1
InChIKey: UYKJSYAQDGARFD-QHCPKHFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 424.55, ALogP 4.53, HBA 4, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): CN(C)[C@@H]1CCN(C(=O)c2ccc(Cn3c(-c4ccccc4)nc4ccccc43)cc2)C1
InChIKey: UYKJSYAQDGARFD-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 424.55, ALogP 4.53, HBA 4, HBD 0, PSA 41.37, QED 0.47
Compound (SMILES): Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl
InChIKey: PKPRDSSAMMLSLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 3.19 nM (pChEMBL 8.5)
Descriptors: MW 292.77, ALogP 2.47, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): CCc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: YABLRALLVGHPFP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 272.35, ALogP 2.07, HBA 5, HBD 0, PSA 45.4, QED 0.84
Compound (SMILES): CC(C)c1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: IGFUQEMXLUQWDZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 286.38, ALogP 2.63, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): c1cc2oc(N3CCN4CCC3CC4)nc2nc1C1CCCC1
InChIKey: BABONEZMCPFPNW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 312.42, ALogP 3.16, HBA 5, HBD 0, PSA 45.4, QED 0.85
Compound (SMILES): c1ccc(-c2ccc3oc(N4CCN5CCC4CC5)nc3n2)cc1
InChIKey: FSPOUWAFZGKHDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 320.4, ALogP 3.17, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): Fc1ccccc1-c1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: ATCMRGMIYIPJQT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 338.39, ALogP 3.31, HBA 5, HBD 0, PSA 45.4, QED 0.72
Compound (SMILES): Cc1cccc(N2Cc3cccc(C(N)=O)c3C2=O)c1
InChIKey: AJTRMWCPDZKDMI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 266.3, ALogP 2.25, HBA 2, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): CN(C)c1ccc(N2Cc3cccc(C(N)=O)c3C2=O)cc1
InChIKey: JXYKLBCHVFMBRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.34, ALogP 2.01, HBA 3, HBD 1, PSA 66.64, QED 0.94
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(c1ccc(CN3CCCC3)cc1)C2
InChIKey: SWTWQXAGHVUABV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 335.41, ALogP 2.54, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(c1cccc(CN3CCCC3)c1)C2
InChIKey: ISMZMNICARBKTE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 335.41, ALogP 2.54, HBA 3, HBD 1, PSA 66.64, QED 0.93
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(c1ccc(C3CCNCC3)cc1)C2
InChIKey: SVLUTWSLJSIAFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 335.41, ALogP 2.41, HBA 3, HBD 2, PSA 75.43, QED 0.9
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(c1cccc(C3CCNCC3)c1)C2
InChIKey: FOQZKROIEDOMGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 335.41, ALogP 2.41, HBA 3, HBD 2, PSA 75.43, QED 0.9
Compound (SMILES): O=C(C1=C(O)c2ccccc2S(=O)(=O)N1)c1ccccc1
InChIKey: ZMZZZTDKYPNUNC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 301.32, ALogP 2.09, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O
InChIKey: XAUOVEXCNXTYPT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 315.35, ALogP 2.43, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CN1C(C(=O)c2ccccc2)=C(OCC(=O)c2ccccc2)c2ccccc2S1(=O)=O
InChIKey: SHEXMTOFGUHTCF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 433.49, ALogP 3.77, HBA 5, HBD 0, PSA 80.75, QED 0.55
Compound (SMILES): CC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)C(C)(C)C
InChIKey: HPKSVNYSDSMUOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 531.88, ALogP 6.3, HBA 6, HBD 1, PSA 77.63, QED 0.32
Compound (SMILES): CCC1CCCCC1NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: RKWXBXQGOIHETC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.91, ALogP 6.84, HBA 6, HBD 1, PSA 77.63, QED 0.27
Compound (SMILES): O=C(NC1(C(F)(F)F)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: GBNBSKVVPRLAMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 555.78, ALogP 5.96, HBA 6, HBD 1, PSA 77.63, QED 0.32
Compound (SMILES): O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: HDEDMWIWZPRIQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 569.8, ALogP 6.35, HBA 6, HBD 1, PSA 77.63, QED 0.29
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: YNVSEWGWSQBSPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 598.32, ALogP 7.21, HBA 6, HBD 1, PSA 77.63, QED 0.21
Compound (SMILES): O=C(NCc1ccccn1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: MRYDPODVTTYKQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 538.83, ALogP 5.46, HBA 7, HBD 1, PSA 90.52, QED 0.3
Compound (SMILES): O=C(NNC(=O)C1(c2ccc(Cl)cc2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: AXWUMKBQZZWDTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 641.35, ALogP 6.29, HBA 7, HBD 2, PSA 106.73, QED 0.2
Compound (SMILES): O=C(NCc1ccccc1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: UMSPRGBLQFZFCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 503.39, ALogP 5.42, HBA 6, HBD 1, PSA 77.63, QED 0.32
Compound (SMILES): C#CCOc1cccc(C(=O)/C=C/c2ccc(OC)cc2OC)c1
InChIKey: IZJJFUMUQIIMTP-PKNBQFBNSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): C#CCOc1cccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)c1
InChIKey: NQGDIYSPCUNYSC-PKNBQFBNSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.41
Compound (SMILES): C#CCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1
InChIKey: FGYVUELBKKTFMB-AWNIVKPZSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.33, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.46
Compound (SMILES): C#CCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2OC)cc1
InChIKey: GUYFTELSRIDJPX-XYOKQWHBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.44
Compound (SMILES): C#CCOc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1
InChIKey: KQUFBWKVDZRVHY-XYOKQWHBSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.39, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.41
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)oc1-c1ccccc1
InChIKey: OHFZZALJMWQCIT-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.57, ALogP 4.34, HBA 6, HBD 1, PSA 74.5, QED 0.44
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1nc(-c2ccccc2)oc1-c1ccccc1
InChIKey: CXDVKQCUJSASGN-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.56, ALogP 3.74, HBA 7, HBD 1, PSA 87.39, QED 0.44
Compound (SMILES): Cc1c(C(=O)NC(C)CN2CCN(c3ncccn3)CC2)cc(-c2ccccc2)n1-c1ccccc1
InChIKey: VGTVHFWBAOOPBO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.62, ALogP 4.18, HBA 6, HBD 1, PSA 66.29, QED 0.43
Compound (SMILES): CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: GGJZKBOTGABDOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.63, ALogP 4.21, HBA 7, HBD 1, PSA 74.25, QED 0.42
Compound (SMILES): Cc1cc2ncn(CC(=O)c3ccc(O)c(O)c3)c2cc1C
InChIKey: FYCXFOMMDOYMPH-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 296.33, ALogP 2.95, HBA 5, HBD 2, PSA 75.35, QED 0.58
Compound (SMILES): Cc1nc(Br)cn1CC(=O)c1ccc(O)c(O)c1
InChIKey: YTTRNYCSCOUYMS-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 311.14, ALogP 2.25, HBA 5, HBD 2, PSA 75.35, QED 0.67
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1
InChIKey: BSXRJIBWLOPQGM-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 282.3, ALogP 2.64, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: LQOGSLQLACDVCQ-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 341.39, ALogP 2.87, HBA 7, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1
InChIKey: YCMVEOBGMBPGAS-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.41, ALogP 3.04, HBA 6, HBD 1, PSA 73.8, QED 0.44
Compound (SMILES): N#Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIKey: DJBUFUDAPVRHPW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.83, ALogP 5.04, HBA 5, HBD 1, PSA 88.15, QED 0.5
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: IXQNUHKBHKQNTC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 1774 nM (pChEMBL 5.75)
Descriptors: MW 396.81, ALogP 5.3, HBA 4, HBD 1, PSA 64.36, QED 0.5
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIKey: DZLQHKLQMMREAG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 408.84, ALogP 5.17, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: JYYWVLPDIZJUSG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 423.81, ALogP 5.07, HBA 6, HBD 1, PSA 107.5, QED 0.34
Compound (SMILES): O=C(CNc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: UGLLCXGXZYIVQL-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesteryl ester transfer activity
Measurement: IC50 = 8132 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.83, ALogP 5.2, HBA 4, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): CCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: RARKABVOBNIVAR-CJLVFECKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 355.44, ALogP 5.01, HBA 5, HBD 1, PSA 72.81, QED 0.28
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: OVFNTSYUCWVKBI-HAVVHWLPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 369.47, ALogP 5.4, HBA 5, HBD 1, PSA 72.81, QED 0.25
Compound (SMILES): CCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: RFGNIDWOPNTRMD-HKOYGPOVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 383.49, ALogP 5.79, HBA 5, HBD 1, PSA 72.81, QED 0.22
Compound (SMILES): CCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: BRJCLGIUPYQVNY-NCELDCMTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 397.52, ALogP 6.18, HBA 5, HBD 1, PSA 72.81, QED 0.19
Compound (SMILES): CCCCCCCCCCCOc1ccc(NC(=O)O/N=C/c2cccnc2)cc1
InChIKey: HOLJNGZHGUHVGK-LHLOQNFPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in human H4 cells
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 411.55, ALogP 6.57, HBA 5, HBD 1, PSA 72.81, QED 0.17
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(=O)CCCC(=O)O
InChIKey: SXZPTIBMJPZCLS-WGUKNHOESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 320.47, ALogP 5.62, HBA 2, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Cn3c(-c4ccccn4)nc4ccccc43)cc2)C1
InChIKey: LFMGOFHMNMYPPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 425.54, ALogP 3.92, HBA 5, HBD 0, PSA 54.26, QED 0.49
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(Cn3cnc4ccccc43)cc2)C1
InChIKey: VWLUJCOUHBGQEC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.45, ALogP 2.86, HBA 4, HBD 0, PSA 41.37, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(C(=O)N2CCC(N(C)C)C2)cc1
InChIKey: KOTPMHSELVJHPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 362.48, ALogP 3.17, HBA 4, HBD 0, PSA 41.37, QED 0.72
Compound (SMILES): O=C(c1ccc(Cn2cnc3ccccc32)cc1)N1CCC(N2CCCC2)C1
InChIKey: NUVVLNOBNYNPKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.49, ALogP 3.39, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): O=C(c1ccc(Cn2cnc3ccccc32)cc1)N1CC[C@H](N2CCCC2)C1
InChIKey: NUVVLNOBNYNPKB-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human cloned histamine H3 receptor expressed in HEK293T cells by liquid scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 374.49, ALogP 3.39, HBA 4, HBD 0, PSA 41.37, QED 0.7
Compound (SMILES): COc1ccc2oc(N3CCN4CCC3CC4)nc2n1
InChIKey: WJXIBLXJBTVURN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 274.32, ALogP 1.52, HBA 6, HBD 0, PSA 54.63, QED 0.83
Compound (SMILES): c1ccc(Oc2ccc3oc(N4CCN5CCC4CC5)nc3n2)cc1
InChIKey: JLUNJQZXCXTHSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 336.4, ALogP 3.3, HBA 6, HBD 0, PSA 54.63, QED 0.73
Compound (SMILES): c1cc2oc(N3CCN4CCC3CC4)nc2nc1N1CCCCC1
InChIKey: HBDDFXLYKUDJNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 327.43, ALogP 2.5, HBA 6, HBD 0, PSA 48.64, QED 0.84
Compound (SMILES): c1cc2oc(N3CCN4CCC3CC4)nc2nc1N1CCCC1
InChIKey: XMWUNJMXZHCYGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nicotinic acetylcholine receptor expressed in GH4C1 cells
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 313.41, ALogP 2.11, HBA 6, HBD 0, PSA 48.64, QED 0.85
Compound (SMILES): O=C(NC1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: RCBJACYFANFNGP-BDAKNGLRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 318.36, ALogP -1.46, HBA 5, HBD 3, PSA 119.05, QED 0.42
Compound (SMILES): O=C(N[C@H]1CCCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIKey: AWYIBQKIKNJPFA-AEJSXWLSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.38, ALogP -1.07, HBA 5, HBD 3, PSA 119.05, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(N3Cc4cccc(C(N)=O)c4C3=O)cc2)CC1
InChIKey: CVABBTLWVQVDMB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 350.42, ALogP 1.7, HBA 4, HBD 1, PSA 69.88, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2
InChIKey: FHZFNRAXEMNQOW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki > 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 267.29, ALogP 1.34, HBA 3, HBD 1, PSA 76.29, QED 0.91
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: QGARLIKKHCLNGY-IVAOSVALSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 521.66, ALogP 1.43, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChIKey: QWTNANUGXZEPFQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.3, ALogP 1.11, HBA 5, HBD 1, PSA 83.91, QED 0.82
Compound (SMILES): O=C(C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccccc1
InChIKey: DNFJTXYJHUNVRO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 391.45, ALogP 4, HBA 4, HBD 1, PSA 74.68, QED 0.68
Compound (SMILES): O=C(C1=C(O)c2ccccc2S(=O)(=O)N1CCc1ccccc1)c1ccccc1
InChIKey: BFJMLVPGXHSWFI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes by HTRF cortisol assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 405.48, ALogP 4.04, HBA 4, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): O=C(NNC(=O)C1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIKey: PHZUWEPUYLOBLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 572.88, ALogP 5.48, HBA 7, HBD 2, PSA 106.73, QED 0.3