lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(C)c(Cl)c2)c1
InChIKey: BMSNSFNLDHKCKW-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425, ALogP 6.24, HBA 3, HBD 0, PSA 33.2, QED 0.5
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(Cl)c(Cl)c2)c1
InChIKey: KSPVDNDDUKZZQK-SFHVURJKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 445.42, ALogP 6.58, HBA 3, HBD 0, PSA 33.2, QED 0.45
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc(F)cc2)cc1OC
InChIKey: GVYKFYAWNBHOKI-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 440.54, ALogP 5.12, HBA 5, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(Cl)c2)cc1OC
InChIKey: ZEQRXGJUGWBKBB-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 457, ALogP 5.64, HBA 5, HBD 0, PSA 51.66, QED 0.48
Compound (SMILES): COc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(OC)c(OC)c2)c1
InChIKey: QOBUEJAYVNLSDF-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 452.58, ALogP 4.99, HBA 6, HBD 0, PSA 60.89, QED 0.51
Compound (SMILES): COc1ccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc(OC)c(OC)c2)cc1
InChIKey: VPEQGHPQOOGYLA-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.58, ALogP 4.99, HBA 6, HBD 0, PSA 60.89, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc3c(c2)OCO3)cc1OC
InChIKey: YGELRKYVOFQALB-SFHVURJKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 466.56, ALogP 4.71, HBA 7, HBD 0, PSA 70.12, QED 0.52
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2ccc3c(c2)CCO3)cc1OC
InChIKey: ZRINYPMMJJMYER-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.59, ALogP 4.92, HBA 6, HBD 0, PSA 60.89, QED 0.52
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OCc1ccccc1
InChIKey: RPPGWXWYQSUULD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 7-HRA as substrate preincubated for 60 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 303.36, ALogP 5.1, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: QNCPQBFIQUQVFE-TWPVINNASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 466.51, ALogP 0.45, HBA 13, HBD 4, PSA 174.94, QED 0.3
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: QNCPQBFIQUQVFE-LMNWYZMXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 2191 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.51, ALogP 0.45, HBA 13, HBD 4, PSA 174.94, QED 0.3
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(F)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: PEDPEBSEOVTFAH-NNICEFRLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 484.5, ALogP 0.59, HBA 13, HBD 4, PSA 174.94, QED 0.29
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Cl)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: CHWBSSSPFNREAT-NNICEFRLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 500.95, ALogP 1.1, HBA 13, HBD 4, PSA 174.94, QED 0.29
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IZCMXQFSKWYOTL-NNICEFRLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 545.4, ALogP 1.21, HBA 13, HBD 4, PSA 174.94, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](C)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IZCMXQFSKWYOTL-FIBZFJQZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 545.4, ALogP 1.21, HBA 13, HBD 4, PSA 174.94, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(C(F)(F)F)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: NASMEUPPFLRIDW-NNICEFRLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 534.5, ALogP 1.47, HBA 13, HBD 4, PSA 174.94, QED 0.27
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-BYZAXBFFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@@H](C)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: WOKSHSWUKATBJD-NRULZZDXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(NC(C)Cc5cccc(OC)c5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: MBXVZNZECNIJIR-BYZAXBFFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 496.53, ALogP 0.46, HBA 14, HBD 4, PSA 184.17, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N(C)C)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: XACFFOLLZVHOCM-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 3708 nM (pChEMBL 5.429999828338623)
Descriptors: MW 376.38, ALogP -1.53, HBA 13, HBD 3, PSA 166.15, QED 0.48
Compound (SMILES): CC(Cc1ccccc1)Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: YISHBQSEDYNEAM-BTBIENRZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human adenosine A3 receptor expressed in human HeLa cells after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 400.44, ALogP 0.06, HBA 10, HBD 5, PSA 151.57, QED 0.39
Compound (SMILES): O=c1[nH]c(CC2CCCCC2)cc(O)c1-c1ccccc1
InChIKey: UVVRYOIOMHFQGU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 283.37, ALogP 3.87, HBA 2, HBD 2, PSA 53.09, QED 0.9
Compound (SMILES): CC(=S)Nc1ccccc1
InChIKey: MWCGLTCRJJFXKR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-tyrosine as substrate by Lineweaver-Burk plots analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 151.23, ALogP 2.45, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: MOXXBKWWKMYZAR-XIRDDKMYSA-N
Target: Zinc metalloproteinase dpy-31 (SINGLE PROTEIN), Brugia malayi
UniProt: A8Q2D1
Assay: Inhibition of recombinant Brugia malayi DPY-31 astacin domain expressed in Escherichia coli using Suc-Ala-Ala-Ala-pNA as substrate preincubated for 3 hrs followed by substrate addition measured after 3 hrs by microplate reader assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 448.52, ALogP 1.12, HBA 6, HBD 4, PSA 137.07, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: PNZSFAIFZOCNSZ-IIZLTXOPSA-N
Target: Zinc metalloproteinase dpy-31 (SINGLE PROTEIN), Brugia malayi
UniProt: A8Q2D1
Assay: Inhibition of recombinant Brugia malayi DPY-31 astacin domain expressed in Escherichia coli using Suc-Ala-Ala-Ala-pNA as substrate preincubated for 3 hrs followed by substrate addition measured after 3 hrs by microplate reader assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 570.65, ALogP 3.14, HBA 6, HBD 4, PSA 137.07, QED 0.23
Compound (SMILES): N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: ZDDPBFWHZOJFHF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.5, ALogP 2.74, HBA 6, HBD 1, PSA 105.98, QED 0.51
Compound (SMILES): C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIKey: NWGMIELHSCQGOG-ZDUSSCGKSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected Sf9 insect cells using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 500.46, ALogP 3.81, HBA 6, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: XIJRUZLNVMPKJW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta production after 4 hrs by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 676.55, ALogP 3.63, HBA 9, HBD 1, PSA 134.67, QED 0.26
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: NPXCOJHPUCETGU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta production after 4 hrs by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 666.54, ALogP 4.17, HBA 9, HBD 1, PSA 134.67, QED 0.26
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: FYNZNIRXAODRQU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta production after 4 hrs by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 700.1, ALogP 4.54, HBA 9, HBD 1, PSA 134.67, QED 0.25
Compound (SMILES): O=C(N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: HVCWQFYBPNCEJE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta production after 4 hrs by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 655.78, ALogP 3.77, HBA 9, HBD 1, PSA 134.67, QED 0.3
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: NBMVIPYJICNVFW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta production after 4 hrs by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 669.8, ALogP 4.16, HBA 9, HBD 1, PSA 134.67, QED 0.28
Compound (SMILES): O=C(N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1)C12CC3CC(CC(Br)(C3)C1)C2
InChIKey: ZAGMYFBTWQLHCE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta production after 4 hrs by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 734.67, ALogP 4.28, HBA 9, HBD 1, PSA 134.67, QED 0.22
Compound (SMILES): O=C(NC(=O)c1ccc(OCc2ccccc2F)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: MUAVGJDOVLBZDM-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of boron-dipyrromethene-cyclopamine from human smoothened receptor expressed in HEK293 cells incubated for 4 hrs by hSMO-BC binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.94, ALogP 6.56, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): O=C(NC(=O)c1ccc(OCc2ccc(F)cc2)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: KGYLIVTWLRUJTC-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of boron-dipyrromethene-cyclopamine from human smoothened receptor expressed in HEK293 cells incubated for 4 hrs by hSMO-BC binding assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 514.94, ALogP 6.56, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccccc1
InChIKey: KLRKSKKECXIPRC-UEYBDPOWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 433.57, ALogP 1.88, HBA 4, HBD 2, PSA 109.57, QED 0.71
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1cccc(F)c1
InChIKey: LPVHQUWBCFZXGW-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.56, ALogP 2.02, HBA 4, HBD 2, PSA 109.57, QED 0.69
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1cccc(Cl)c1
InChIKey: VRMDRMGHQHWMOU-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 468.02, ALogP 2.54, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccc(F)c(F)c1
InChIKey: DIZNOUITOZMMTI-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.55, ALogP 2.16, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccc(Cl)c(F)c1
InChIKey: HWGHPFGMQLZSNJ-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486.01, ALogP 2.67, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: BNNKWVCJDTZKGF-DCJPBNRXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.46, ALogP 3.19, HBA 4, HBD 2, PSA 109.57, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cc1F
InChIKey: DWWBKSGFFWNSFX-PMWRMVHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 465.59, ALogP 2.33, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cc1Cl
InChIKey: HCKLBGIRYJYOLA-PMWRMVHLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 482.05, ALogP 2.84, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): CN(C(C)(C)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)S(=O)(=O)c1ccc(F)c(F)c1F
InChIKey: WFUQDTKPKDREJY-ZEJPDYNPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.54, ALogP 2.3, HBA 4, HBD 2, PSA 109.57, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: DBDHNPSFILBIEX-IDNYSXLCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.58, ALogP 2.08, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1Cl
InChIKey: ZIMKPKIDMTTWBA-IDNYSXLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 480.03, ALogP 2.6, HBA 4, HBD 2, PSA 109.57, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CCC2)cc1F
InChIKey: IGRGTCUEIZZFEH-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 477.6, ALogP 2.47, HBA 4, HBD 2, PSA 109.57, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CCC2)cc1Cl
InChIKey: UUURRZHKCCAQGI-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.06, ALogP 2.99, HBA 4, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CCCC2)cc1Cl
InChIKey: DQDTZQDKCZNBKZ-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 508.08, ALogP 3.38, HBA 4, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: ZMIAQTWWAKOWFO-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 449.55, ALogP 1.74, HBA 4, HBD 3, PSA 118.36, QED 0.61
Compound (SMILES): CCN(C1(C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccc(C)c(F)c1
InChIKey: XZDVVYKMEGHSMN-KOVCZQLCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 1515 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.6, ALogP 2.47, HBA 4, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): CCCN(C1(C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccc(C)c(F)c1
InChIKey: VZISDVZNHTWFAH-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.63, ALogP 2.86, HBA 4, HBD 2, PSA 109.57, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(C)C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: WLNUQIJQIFJLGU-DRQKDHDASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 491.63, ALogP 2.86, HBA 4, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)NC3C4CC5CC(C4)CC3C5)CC2)cc1F
InChIKey: BLPNOCBHPPWJCY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 420.55, ALogP 3.23, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](O)(C5)C4)CC2)cc1F
InChIKey: KVIJYZGOXSVWIS-FPAZZPIFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 overexpressed in CHO-K1 cells incubated for 3 hrs in presence of cortisone by HTRF-cotisol assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.55, ALogP 2.34, HBA 4, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): O=C(CC1CC2CCC1C2)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: CSINPSFCUWCPHW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor expressed in LPS/IFNgamma-differentiated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta production after 4 hrs by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 629.74, ALogP 3.38, HBA 9, HBD 1, PSA 134.67, QED 0.29
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3ccc(OC)cc23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: PWNHFSBIYOLUKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.7, ALogP 3.6, HBA 7, HBD 2, PSA 73.65, QED 0.49
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3ccc(Br)cc23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: PEOOBDRKXRIHJA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 531.57, ALogP 4.36, HBA 6, HBD 2, PSA 64.42, QED 0.45
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3ccc(F)cc23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: JRYRIQZLHDAUMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.66, ALogP 3.73, HBA 6, HBD 2, PSA 64.42, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3cccc(OC)c23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: UNMUNOGGXWMAOM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 482.7, ALogP 3.6, HBA 7, HBD 2, PSA 73.65, QED 0.49
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3cccc(Cl)c23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: KRUXDLAHBCTHHQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 487.12, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.5
Compound (SMILES): CCCN(CCN1CCN(Cc2c[nH]c3cccc(F)c23)CC1)C1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: KXUNTUGQIFLWJN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 8.87 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.66, ALogP 3.73, HBA 6, HBD 2, PSA 64.42, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: SKLZAZBJAPMPHI-FERBBOLQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 473.09, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2c(Cl)ccc3[nH]ccc23)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: FWMNUBBJKNQYHX-LMOVPXPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 473.09, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2cc(F)c3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: XYHCKILSQLANQP-FERBBOLQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 456.64, ALogP 3.74, HBA 6, HBD 2, PSA 64.42, QED 0.57
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3[nH]ccc3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: DBPJWAZLNMDUCJ-NTISSMGPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: MBQJYUJUUCIPML-LMOVPXPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis
Measurement: Ki = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): O=C1CCOc2cc(O)ccc21
InChIKey: XJWBVGDAFGVJEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 78860 nM (pChEMBL 4.099999904632568)
Descriptors: MW 164.16, ALogP 1.36, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): O=C1CCOc2cc(OCc3ccc(Cl)cc3)ccc21
InChIKey: AKIHKKMHFFWAQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 42.05 nM (pChEMBL 7.380000114440918)
Descriptors: MW 288.73, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccc(F)cc3)cc2O1
InChIKey: SFCWHFUCGPFTBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 12.85 nM (pChEMBL 7.889999866485596)
Descriptors: MW 300.33, ALogP 4.15, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2O1
InChIKey: HIXAOBOBFPPMLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 = 39.21 nM (pChEMBL 7.409999847412109)
Descriptors: MW 316.78, ALogP 4.66, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): O=C1COc2cc(OCc3ccccc3)ccc21
InChIKey: BJHOIWIKUDSVQJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 240.26, ALogP 2.84, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): O=C1COc2cc(OCCc3ccccc3)ccc21
InChIKey: CXLXSAJKIUMINB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 254.28, ALogP 2.88, HBA 3, HBD 0, PSA 35.53, QED 0.84
Compound (SMILES): O=C1COc2cc(OCCCc3ccccc3)ccc21
InChIKey: TYXYMBPBHSSRTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate assessed as production of H2O2 from p-tyramine incubated for 15 mins by Amplex Red MAO assay
Measurement: IC50 = 20510 nM (pChEMBL 4.690000057220459)
Descriptors: MW 268.31, ALogP 3.27, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccn3)c2c1
InChIKey: BZSLRADPPPZVRN-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of human BAZ2B by alpha screen assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.35, ALogP 3.99, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): CC(=O)c1cc(-c2ccccn2)c2cc(N3CCOCC3)ccn12
InChIKey: JNCJVBDKESBLNW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of human BAZ2B by alpha screen assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 321.38, ALogP 3.04, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): CC(=O)c1cc(-c2cccc(C)n2)c2cc(N3CCOCC3)ccn12
InChIKey: NBMDKXMYRRARNU-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of human BAZ2B by alpha screen assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.41, ALogP 3.35, HBA 5, HBD 0, PSA 46.84, QED 0.69
Compound (SMILES): CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCOCC3)ccn12
InChIKey: LBUBPCSKFDKKFO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human BRD9 by isothermal titration calorimetry
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 360.42, ALogP 3.29, HBA 6, HBD 0, PSA 51.25, QED 0.53
Compound (SMILES): CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCN(C)CC3)ccn12
InChIKey: FBKQUMOBOXTGGV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1B by alpha screen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 373.46, ALogP 3.21, HBA 6, HBD 0, PSA 45.26, QED 0.52
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2ccccc21
InChIKey: OQMAVTWWUBRDJK-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Non-competitive inhibition of human acid ceramidase
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 310.35, ALogP 3.18, HBA 4, HBD 1, PSA 64.24, QED 0.74
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of recombinant His6-TEV fused human BAZ2B expressed in Escherichia coli incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccccc2F)CC1
InChIKey: HTXCEVIRYDTYBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)CS(=O)(=O)NC1CCN(CCOc2ccccc2C(C)C)CC1
InChIKey: BJZKCUOPRGLYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 382.57, ALogP 3.23, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIKey: QDDAZGJHFOMGKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.56, ALogP 3.63, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: NLHCISCLHSDPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: ZAEZTUIAQVOOCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 437.01, ALogP 4.29, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIKey: KWMXASTVSDDJLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 438.54, ALogP 3.91, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cc(F)ccc2F)CC1
InChIKey: JTYRRLWDWNUVPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 438.54, ALogP 3.91, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: OTHKGLPCISDPKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 443.03, ALogP 4.35, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cnn(C)c2)CC1
InChIKey: DHICCJDVBYVTJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 406.55, ALogP 2.37, HBA 6, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cncc3ccccc23)CC1
InChIKey: KXVBUWHQNVNMBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 453.61, ALogP 4.18, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3ncccc23)CC1
InChIKey: NPOLKMCQMGALNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 453.61, ALogP 4.18, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CC(C)CS(=O)(=O)NC1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: LKLVDENVDMONMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 416.59, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccccc1
InChIKey: WQTXRKCWYOYKLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.58, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: SHBDEFGAQZKZOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.57, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(F)c1
InChIKey: FZHSGLYVMSFCKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 454.57, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: MSIBEULIAVFSHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 471.02, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cc(F)ccc1F
InChIKey: BHMZNXAAMHXXOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 472.56, ALogP 4.45, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): Cn1cc(S(=O)(=O)NC2CCN(CCOc3ccccc3-c3ccccc3)CC2)cn1
InChIKey: LBYKLIVUIXCXNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 440.57, ALogP 2.91, HBA 6, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cncc2ccccc12
InChIKey: WALZGTYVROBADZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 487.63, ALogP 4.72, HBA 5, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc2ncccc12
InChIKey: RXNFFABQLHFLBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 487.63, ALogP 4.72, HBA 5, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: RSRMZXDBGTYWNH-FDFHNCONSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 538.65, ALogP 0, HBA 6, HBD 8, PSA 218.31, QED 0.08