lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: ARCPFNURFDYHCF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 35070 nM (pChEMBL 4.460000038146973)
Descriptors: MW 491.49, ALogP 3.95, HBA 4, HBD 2, PSA 109.57, QED 0.52
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: OBPKDMZQRLPAQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.5, ALogP 5.05, HBA 4, HBD 1, PSA 83.55, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(O)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: LIENZUYNESUWTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 464.47, ALogP 4.55, HBA 4, HBD 2, PSA 86.71, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: WICHGKVYWQSUAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 12770 nM (pChEMBL 4.889999866485596)
Descriptors: MW 508.52, ALogP 4.87, HBA 5, HBD 1, PSA 84.94, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: VDWNOBNQWIDWLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 473.48, ALogP 4.72, HBA 4, HBD 1, PSA 90.27, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2ccc(C#N)cc2)cc1
InChIKey: FZBXBBMERJSCLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 65320 nM (pChEMBL 4.179999828338623)
Descriptors: MW 430.49, ALogP 3.57, HBA 5, HBD 1, PSA 114.06, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: WQVRXHFMUCQRSE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 36060 nM (pChEMBL 4.440000057220459)
Descriptors: MW 423.47, ALogP 3.84, HBA 4, HBD 1, PSA 90.27, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: PVXDPYNHYCWQHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 474.37, ALogP 5.01, HBA 4, HBD 1, PSA 90.27, QED 0.54
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(C#N)cc2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: WQPQCPZZUKGYKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 10320 nM (pChEMBL 4.989999771118164)
Descriptors: MW 423.47, ALogP 3.84, HBA 4, HBD 1, PSA 90.27, QED 0.65
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(C#N)cc2)S(=O)(=O)Cc2ccc(F)cc2)cc1
InChIKey: ZIOFMOWAXVRBME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 25830 nM (pChEMBL 4.590000152587891)
Descriptors: MW 437.5, ALogP 3.98, HBA 4, HBD 1, PSA 90.27, QED 0.61
Compound (SMILES): Cc1ccc(N(CC(=O)Nc2ccc(C#N)cc2)S(=O)(=O)Cc2ccccc2)cc1
InChIKey: FQAOQNFISOWZOL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 36830 nM (pChEMBL 4.429999828338623)
Descriptors: MW 419.51, ALogP 3.84, HBA 4, HBD 1, PSA 90.27, QED 0.63
Compound (SMILES): COc1cccc(CN(CCN(CCN(C)C)Cc2ccccc2)Cc2ccccc2)c1
InChIKey: FYVQZLVECMCTTK-UHFFFAOYSA-N
Target: Calmodulin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DP23
Assay: Binding affinity to CaM (unknown origin) by isothermal titration calorimetric analysis in presence of calcium2+
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.62, ALogP 4.76, HBA 4, HBD 0, PSA 18.95, QED 0.39
Compound (SMILES): COC(=O)[C@H]1CC(c2ccc(O)cc2)=NO1
InChIKey: PWHRJNBVHWTIRA-SNVBAGLBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as borate-enol complex formation using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 20 mins followed by substrate addition measured for 175 sec by fluorescence based analysis
Measurement: Ki = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 221.21, ALogP 1.06, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(C(F)(F)F)cc1)N1CCOCC1)OCO2
InChIKey: AWQPMEGCCWPTRI-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Covalent inhibition of human MIF tautomerase activity expressed in Escherichia coli BL21 (DE3) using 4-hydroxyphenyl pyruvic acid as substrate
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 381.35, ALogP 3.56, HBA 5, HBD 1, PSA 51.16, QED 0.88
Compound (SMILES): Oc1ccc(-c2cnc3ccccn23)cc1O
InChIKey: DRJWHDMORRXCAH-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli using 4-hydroxyphenyl pyruvic acid as substrate assessed as borate-enol complex formation incubated for 30 mins followed substrate addition by microplate reader
Measurement: Ki = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 226.24, ALogP 2.41, HBA 4, HBD 2, PSA 57.76, QED 0.63
Compound (SMILES): O=C(O/N=C/c1ccc(O)c(F)c1)c1cccnc1
InChIKey: HYYVBDSJALUPMS-FRKPEAEDSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of MIF (unknown origin) tautomerase activity using dopachrome as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 260.22, ALogP 2.12, HBA 5, HBD 1, PSA 71.78, QED 0.52
Compound (SMILES): COCCOc1ccc2nc(-c3cn(-c4ccc(O)cc4)nn3)ccc2c1
InChIKey: RDMXBXKUWXFIGH-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as borate-enol complex formation using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 20 mins followed by substrate addition measured for 175 sec by fluorescence based analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.39, ALogP 3.21, HBA 7, HBD 1, PSA 82.29, QED 0.53
Compound (SMILES): Oc1ccc(-n2cc(-c3ccc4cc(OCCOCCN5CCOCC5)ccc4n3)nn2)cc1
InChIKey: JMNUGDRNHVJVLV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity expressed in Escherichia coli assessed as borate-enol complex formation using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 20 mins followed by substrate addition measured for 175 sec by fluorescence based analysis
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 461.52, ALogP 2.92, HBA 9, HBD 1, PSA 94.76, QED 0.38
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: DFMMRUDEZILQOP-UUOKFMHZSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.69, ALogP -0.3, HBA 8, HBD 3, PSA 119.31, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc3ccccc23)CC1.Cl
InChIKey: RNBFGBOJPIEKSK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.55, ALogP 4.84, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2ccccc12
InChIKey: YIQZFTKFOLISHR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 458.39, ALogP 5.45, HBA 4, HBD 1, PSA 44.81, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)Oc2cccc3ccccc23)CC1
InChIKey: SAVFVEFYMIPDEM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 419.53, ALogP 4.15, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): Cc1ccccc1N1CCN(CCCNC(=O)Oc2cccc3ccccc23)CC1.Cl
InChIKey: DYHLCADQPGGYMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.53, ALogP 4.45, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2C(F)(F)F)CC1)Oc1cccc2ccccc12
InChIKey: MBWOKCNMOOTYJQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.5, ALogP 5.16, HBA 4, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(F)c2ccccc12
InChIKey: OBUPBKOBSHXJAT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 490.41, ALogP 5.98, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): COc1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12.Cl
InChIKey: ZFKKIUPIARBYRT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 502.44, ALogP 5.85, HBA 5, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(O)c2ccccc12
InChIKey: UFKBDQLFRVEJGD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 488.42, ALogP 5.54, HBA 5, HBD 2, PSA 65.04, QED 0.43
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(C(=O)O)c2ccccc12
InChIKey: LPJCPRFQXVCSKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 516.43, ALogP 5.54, HBA 5, HBD 2, PSA 82.11, QED 0.38
Compound (SMILES): Cl.NC(=O)c1ccc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c2ccccc12
InChIKey: MELPQKYOKCNEFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 515.44, ALogP 4.94, HBA 5, HBD 2, PSA 87.9, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccccc1
InChIKey: HAABFBIZZCRWSI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 422.36, ALogP 4.68, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2c1CCCC2
InChIKey: XDOOZCXRMFPQEM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 476.45, ALogP 5.56, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2c1OCCO2
InChIKey: PJXTUEAYKNCWFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.39, ALogP 4.46, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2sccc12
InChIKey: RNKPXALUZYANRT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 478.45, ALogP 5.9, HBA 5, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2[nH]ccc12
InChIKey: QRRARQIWJKGPKE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 461.39, ALogP 5.17, HBA 4, HBD 2, PSA 60.6, QED 0.48
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2[nH]cnc12
InChIKey: WEPKFXLEEGTYON-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 462.38, ALogP 4.56, HBA 5, HBD 2, PSA 73.49, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1cccc2ccccc12
InChIKey: SWMONNLADWPHPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Sprague-Dawley rat brain homogenate using arachidonoyl-ethanolamide and anandamide [ethanolamine-1-3H] as substrate pre-incubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.42, ALogP 5.84, HBA 4, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3Cc4ccccc4[C@H]3O)nn2)cc1
InChIKey: SBBYGVNSLWBXFB-IHZBLBIESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using Pr SF-2-WTQ7K-Pr as substrate after 24 hrs by LC/MS-MS analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 649.77, ALogP 3.62, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](O)[C@H](Cc2ccccc2)n2cc(CNC(=O)c3ccc(CNC(=O)OC(C)(C)C)cc3)nn2)cc1
InChIKey: XHKGWTXTLQTTQA-TWJUONSBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease after 48 hrs by micro-titer plate assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 706.87, ALogP 4.69, HBA 10, HBD 3, PSA 164.98, QED 0.15
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: XTBMGQICBMRHTA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.58, ALogP 6.2, HBA 3, HBD 0, PSA 21.06, QED 0.38
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OCCOCCOCCOCCOCCOCCn3cc(COCCOCCOCCOCCNc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])nn3)c12
InChIKey: AONRLXDMWMDCFP-KXQOOQHDSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp120 assessed as increase in anti-DNP binding to immobilized HIV-1 gp120 incubated for 1 hr by ELISA
Measurement: EC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1079.13
Compound (SMILES): CC[C@H](C)CN(C[C@@H](O)C(Cc1ccccc1)N(C(=O)OC)[C@H]1CCC(=O)N1)S(=O)(=O)c1cccc2ncsc12
InChIKey: GUJUZLBRSNYDQP-HKXBCVAQSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to HIV1 protease V82A mutant
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.75, ALogP 3.61, HBA 8, HBD 2, PSA 129.14, QED 0.33
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LAYMXNJSUDFINH-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 480.01, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCN4CCCC4)c3)cc1)CC2
InChIKey: AXGBNOWDDQXXDR-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 505.07, ALogP 4.47, HBA 6, HBD 1, PSA 66.29, QED 0.54
Compound (SMILES): CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: SRMSEKPITZQWRD-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.96, ALogP 2.79, HBA 5, HBD 1, PSA 82.61, QED 0.77
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIKey: ORKBDPRQJKIQTC-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 423.9, ALogP 3.88, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)NCNC4=O)cc2)cn1
InChIKey: ZLJBWVWHTDCWFO-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 422.92, ALogP 2.82, HBA 6, HBD 2, PSA 75.08, QED 0.68
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FYSHMMQVBJOBQL-GXDHUFHOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 7110 nM (pChEMBL 5.150000095367432)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: ZLXXFCBZQVBEGW-GXDHUFHOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccccc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: VGOFKXDIEPLVHO-ZRDIBKRKSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.39, ALogP 1.88, HBA 6, HBD 2, PSA 107.72, QED 0.81
Compound (SMILES): COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OECZQMOQUOWWLX-NTEUORMPSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 68600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 378.38, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: RQVVPIPKLIKWED-NTEUORMPSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 378.38, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: AGNFPBQNEURDON-FMIVXFBMSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 378.38, ALogP 2.02, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: MOSIWAHMPGPLCK-NTEUORMPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DLBFXZAEMBXDEC-NTEUORMPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: NHZDSMGJVGSQFC-FMIVXFBMSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 394.84, ALogP 2.53, HBA 6, HBD 2, PSA 107.72, QED 0.77
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HXGKLYGSHKDZBI-MDWZMJQESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: WDGBCCRYXXLKOI-MDWZMJQESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: MHCMIDALKUWNCA-DHZHZOJOSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 429.28, ALogP 3.18, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): COC1Oc2ccc(C)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IYINWVGHOYRCNP-XNTDXEJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 374.42, ALogP 2.19, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(C)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DQVFDMCLWLDIJD-XNTDXEJSSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine tissue non-specific alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: Ki = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 374.42, ALogP 2.19, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): COC1Oc2ccc(C)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: LACMUKRBDRISHX-JLHYYAGUSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.42, ALogP 2.19, HBA 6, HBD 2, PSA 107.72, QED 0.79
Compound (SMILES): CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PMFOXZVNMQLVKT-LFIBNONCSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.45, ALogP 2.66, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: FCYSNJANGIWNSL-LFIBNONCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 388.45, ALogP 2.66, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCCCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FCRUJYDVTBVQOD-GHRIWEEISA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 402.47, ALogP 3.05, HBA 6, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): CCCCOC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: DYGQAEBFAYNYOG-GHRIWEEISA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of calf intestinal alkaline phosphatase preincubated for 3 to 5 mins followed by CDP-star substrate addition measured after 15 mins by luminescence assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 402.47, ALogP 3.05, HBA 6, HBD 2, PSA 107.72, QED 0.54
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: PPMZPBIRIUZHLT-XDJHFCHBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 451.5, ALogP 3.82, HBA 7, HBD 2, PSA 106.62, QED 0.53
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1
InChIKey: MKYGOBOLRVMHFB-NBVRZTHBSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.52, ALogP 3.22, HBA 9, HBD 2, PSA 128.74, QED 0.47
Compound (SMILES): Cc1noc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: YZMQISQFDHASPC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells by FLIPR calcium flux assay
Measurement: EC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 369.39, ALogP 4.69, HBA 4, HBD 1, PSA 72.56, QED 0.65
Compound (SMILES): N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DOQJBEDBWAHBPT-XQCXOTTHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.56, ALogP 2.72, HBA 6, HBD 1, PSA 142.43, QED 0.34
Compound (SMILES): C[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HDXZOWGSVDNLMU-LRIFENCASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.57, ALogP 2.68, HBA 5, HBD 1, PSA 93.67, QED 0.67
Compound (SMILES): CC1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F
InChIKey: CWDRBQPOPWLNDL-IAFNJVLHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 470.56, ALogP 2.78, HBA 4, HBD 1, PSA 69.88, QED 0.71
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1CCC(C)C1.O=C(O)C(F)(F)F
InChIKey: BVPPYZMFADGIRV-FAPGMENUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 198.31, ALogP 1.23, HBA 2, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): C=C1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AXHPOBJKGSDSGY-WLKYSPGFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.56, ALogP 2.6, HBA 5, HBD 1, PSA 93.67, QED 0.62
Compound (SMILES): C=C1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IUGTXHQZGVFBDD-IFUPQEAVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 468.55, ALogP 2.7, HBA 4, HBD 1, PSA 69.88, QED 0.66
Compound (SMILES): C=C1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIKey: HIAKCRKUSWIGCO-UXQCFNEQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 196.29, ALogP 1.15, HBA 2, HBD 1, PSA 46.33, QED 0.69
Compound (SMILES): CCC1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: CTQOOXZZUUWOGB-XCCUCOFDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.59, ALogP 3.17, HBA 4, HBD 1, PSA 69.88, QED 0.66
Compound (SMILES): CCC1CCN(C(=O)[C@@H](N)[C@H](C)CC)C1.O=C(O)C(F)(F)F
InChIKey: BDWICZGZUPJWIU-UHVCZCIOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.34, ALogP 1.62, HBA 2, HBD 1, PSA 46.33, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1CCC(C(F)(F)F)C1
InChIKey: MTKLZZACIKOPOZ-BPARTEKVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.53, ALogP 3.33, HBA 4, HBD 1, PSA 69.88, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F
InChIKey: YHZBXYKFCOZOCG-FTBISJDPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.55, ALogP 2.18, HBA 5, HBD 2, PSA 98.56, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2cn[nH]c2C1.O=C(O)C(F)(F)F
InChIKey: JBGKAVICNMPDMD-QJVKKXMWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 0.63, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2conc2C1.O=C(O)C(F)(F)F
InChIKey: CQNVAVPBJUUWAB-FTBISJDPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.53, ALogP 2.45, HBA 6, HBD 1, PSA 95.91, QED 0.56
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2conc2C1.O=C(O)C(F)(F)F
InChIKey: ISOWXEXDRHVPHH-QJVKKXMWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 223.28, ALogP 0.89, HBA 4, HBD 1, PSA 72.36, QED 0.83
Compound (SMILES): Cc1nc2c(s1)CN(C(=O)[C@@H](N)CC(=O)N1CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC1)C2.O=C(O)C(F)(F)F
InChIKey: HUATYQRCCPQTCX-FTBISJDPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.63, ALogP 3.22, HBA 6, HBD 1, PSA 82.77, QED 0.53
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2nc(C)sc2C1.O=C(O)C(F)(F)F
InChIKey: WSVPCIIDYJDWDW-YERNIVPCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.37, ALogP 1.67, HBA 4, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): N#C[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)[C@@H](N)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.O=C(O)C(F)(F)F
InChIKey: NMDJNMNYSAUHMK-LAJOHXGESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 493.56, ALogP 2.29, HBA 5, HBD 1, PSA 93.67, QED 0.67
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1C[C@H]2C[C@H]2[C@H]1C#N.O=C(O)C(F)(F)F
InChIKey: QKWIRXQSMSQMFS-AJPVDBLTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human seminal plasma using Gly-Pro-p-nitroanilide as substrate preincubated for 15 mins followed by substrate addition measured for 10 mins by spectrofluorimetry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 221.3, ALogP 0.73, HBA 3, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CC1=NNC(=O)C12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: YQYMAYUQUXDUNP-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.96, ALogP 2.77, HBA 6, HBD 1, PSA 94.97, QED 0.74
Compound (SMILES): CN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: SIWAQIAXQNZGEJ-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447, ALogP 3.75, HBA 5, HBD 0, PSA 56.75, QED 0.7
Compound (SMILES): COCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: GRKOQLWARQVTPO-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 491.06, ALogP 3.76, HBA 6, HBD 0, PSA 65.98, QED 0.64
Compound (SMILES): COCCCN1CCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3C)CC2
InChIKey: KBJXKLULHUAKPC-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 505.08, ALogP 4.15, HBA 6, HBD 0, PSA 65.98, QED 0.55
Compound (SMILES): CN1c2ccc(-c3cncc(F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: DMIAAAUSYPPGHE-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.51, ALogP 2.27, HBA 5, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: RJZUGXNAXUOKRX-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 436.95, ALogP 3.49, HBA 6, HBD 2, PSA 89.07, QED 0.66
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: GQWMRZZYHJLZFL-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 461.98, ALogP 2.37, HBA 6, HBD 2, PSA 108.63, QED 0.71
Compound (SMILES): CN1c2ccc(-c3cnc(N)c(F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O
InChIKey: PSLTXNZIRUGQOG-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 445.52, ALogP 1.86, HBA 6, HBD 2, PSA 108.63, QED 0.73
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(-c3cnn(CCO)c3)cc1)CC2
InChIKey: QLMIHYKKDODCRC-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 451.96, ALogP 3.36, HBA 6, HBD 2, PSA 83.28, QED 0.62
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2
InChIKey: GCMACTQBSNIQGT-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Binding affinity to human CDK19 (1 to 502 amino acid residues)/Cyclin C (1 to 283 amino acid residues) by reporter displacement assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 432.93, ALogP 2.76, HBA 5, HBD 2, PSA 91.4, QED 0.76