lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(-c2cnc(N3CCCC3)c(N3CCCNCC3)n2)c2cc[nH]c2n1
InChIKey: XQDLITNOVPCUMD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.47, ALogP 2.42, HBA 6, HBD 2, PSA 72.97, QED 0.74
Compound (SMILES): c1cc(-c2cnc(N3CCCC3)c(N3CCNCC3)n2)c2cc[nH]c2n1
InChIKey: OGPFJRNUCSCJQP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 349.44, ALogP 2.03, HBA 6, HBD 2, PSA 72.97, QED 0.75
Compound (SMILES): NC1CCN(c2nc(-c3ccnc4[nH]ccc34)cnc2N2CCCC2)CC1
InChIKey: PCXZUHDSZDJCNG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.47, ALogP 2.55, HBA 6, HBD 2, PSA 86.96, QED 0.74
Compound (SMILES): CN(C)c1ncc(-c2ccncc2)nc1N1CCN(CCO)CC1
InChIKey: SRALEWJYPQQQEL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.42, ALogP 0.72, HBA 7, HBD 1, PSA 68.62, QED 0.87
Compound (SMILES): OCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: AMYLYHGYASWELD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.46, ALogP 1.25, HBA 7, HBD 1, PSA 68.62, QED 0.87
Compound (SMILES): NC(=O)CCNC(=O)c1cc(-c2ccsc2)cnc1N
InChIKey: HCJIJYTYNIQZJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 290.35, ALogP 1, HBA 5, HBD 3, PSA 111.1, QED 0.76
Compound (SMILES): CN(C)CCNC(=O)c1cc(-c2ccsc2)cnc1N
InChIKey: USNUZPSIMQLTRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 290.39, ALogP 1.68, HBA 5, HBD 2, PSA 71.25, QED 0.88
Compound (SMILES): NCCNC(=O)c1cc(-c2ccsc2)cnc1N
InChIKey: VTSUNFRYRKAUAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 262.34, ALogP 1.08, HBA 5, HBD 3, PSA 94.03, QED 0.77
Compound (SMILES): CN(C)CCNC(=O)c1cc(-c2scc3c2OCCO3)cnc1N
InChIKey: XGNFTBBPLXKQQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.43, ALogP 1.45, HBA 7, HBD 2, PSA 89.71, QED 0.85
Compound (SMILES): NCCNC(=O)c1cc(-c2scc3c2OCCO3)cnc1N
InChIKey: RSXFSSZTSZFLPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 in human HT29 cells
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.37, ALogP 0.85, HBA 7, HBD 3, PSA 112.49, QED 0.77
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(Cl)cc1
InChIKey: GDKAKOSINJCVMM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 455.91, ALogP 6.55, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): COc1ccc(C(c2ccccc2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIKey: VOTMNFLWKCFMIN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 449.96, ALogP 6.28, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccn2)nc1-c1ccc(Cl)cc1
InChIKey: FTDOLMWQXVZKCL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 420.92, ALogP 5.67, HBA 4, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): COc1ccc(C(c2ccccn2)c2nc(-c3ccc(Cl)cc3)c(CC(=O)O)s2)cc1
InChIKey: VQLQSPXLCMPBHR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.95, ALogP 5.67, HBA 5, HBD 1, PSA 72.31, QED 0.39
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cccn23)ccc1F)N1CCCNCC1
InChIKey: PUAVIRQWDQMZBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 368.41, ALogP 1.79, HBA 4, HBD 2, PSA 69.61, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)sc2CC(=O)O)cc1
InChIKey: OOWWTLJQIIZWGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 325.39, ALogP 4.11, HBA 4, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): CCc1ccc(-c2nc(-c3ccccc3)sc2CC(=O)O)cc1
InChIKey: ZYVTUBKPLZRXQT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.42, ALogP 4.67, HBA 3, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: FBBQAANBEBCACK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 371.46, ALogP 5.77, HBA 3, HBD 1, PSA 50.19, QED 0.48
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(F)cc2)nc1-c1ccccc1
InChIKey: HPGYORPDXVWEQK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.35, ALogP 4.24, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: IGIVWRJICPRDTF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 329.81, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: AWTFOQMQANRSHW-WRJHFWDFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 478.56, ALogP 1.09, HBA 11, HBD 5, PSA 160.16, QED 0.25
Compound (SMILES): Nc1nc(N[C@H](CO)Cc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](n2cc(-c3ccccc3)cn2)[C@@H](O)[C@H]1O
InChIKey: QXAAKEMZOUSQFO-LJDQNPOQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 526.6, ALogP 2.2, HBA 11, HBD 5, PSA 160.16, QED 0.2
Compound (SMILES): Nc1nc(N[C@H](CO)Cc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](n2ncc3ccccc32)[C@@H](O)[C@H]1O
InChIKey: UWBKGMMHEWTZJY-YFVPBJFGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 5406 nM (pChEMBL 5.269999980926514)
Descriptors: MW 500.56, ALogP 1.68, HBA 11, HBD 5, PSA 160.16, QED 0.22
Compound (SMILES): Nc1nc(N[C@H](CO)Cc2ccccc2)nc2c1ncn2[C@@H]1C[C@H](n2ccccc2=O)[C@@H](O)[C@H]1O
InChIKey: LDUYRLUTKUIVAA-YVXJGENVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 5491 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.53, ALogP 0.49, HBA 11, HBD 5, PSA 164.34, QED 0.25
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ccc(Oc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2)cc1)C(F)(F)F
InChIKey: ONWJVOBZCBGVBQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 556.46, ALogP 5.79, HBA 6, HBD 2, PSA 110.8, QED 0.34
Compound (SMILES): CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@H](CC(C)C)C(=O)OC)n1
InChIKey: PHPUVRAXHKLHIQ-ROUUACIJSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human protein-tyrosine phosphatase beta
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 483.61, ALogP 3.16, HBA 7, HBD 3, PSA 134.69, QED 0.25
Compound (SMILES): O=S(=O)(O)C(F)(F)c1cccc(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: JMNDQIVTCSUGMV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.38, ALogP 4.96, HBA 2, HBD 1, PSA 54.37, QED 0.67
Compound (SMILES): CC(C)CC(Cc1ccccc1)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O
InChIKey: XOACQTOEVJGFFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 5.67, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: QIZFGKHZAGUMOI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.62, ALogP 6.95, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): C[C@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-FQEVSTJZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(Cl)c2-c2nnn(C)n2)cc1F
InChIKey: COVFRQVOGOZHKJ-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 549.32, ALogP 4.07, HBA 7, HBD 2, PSA 117.93, QED 0.37
Compound (SMILES): CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: DDJXODNHXMIVRV-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 532.86, ALogP 3.56, HBA 7, HBD 2, PSA 117.93, QED 0.38
Compound (SMILES): CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(Cl)c2OCC(F)F)cc1F
InChIKey: MBSYUQKUECOKLY-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 547.28, ALogP 5.52, HBA 4, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): CCN(NC(=O)C(F)(F)F)C(=O)N[C@H](C)c1ncc(-c2cc(Cl)cc(F)c2OCC(F)F)cc1F
InChIKey: NRUMXOPTHWVHMM-SECBINFHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells assessed as inhibition of des-Arg-bradykinin-mediated calcium mobilization
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 530.83, ALogP 5.01, HBA 4, HBD 2, PSA 83.56, QED 0.39
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCC4(CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: WDRUPQIBBGZODL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 398.48, ALogP 2.47, HBA 4, HBD 2, PSA 78.09, QED 0.83
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCC4(CCCN4C)CC3)c2)n[nH]c(=O)c1C
InChIKey: NMXVVLRLQGYEPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 412.51, ALogP 2.82, HBA 4, HBD 1, PSA 69.3, QED 0.84
Compound (SMILES): CCN1CCCC12CCN(C(=O)c1cc(Cc3n[nH]c(=O)c(C)c3C)ccc1F)CC2
InChIKey: AQCWHKJBXKYCNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 426.54, ALogP 3.21, HBA 4, HBD 1, PSA 69.3, QED 0.82
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCC4(CCNC4)CC3)c2)n[nH]c(=O)c1C
InChIKey: AGPBKWLVIQTDCG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 398.48, ALogP 2.33, HBA 4, HBD 2, PSA 78.09, QED 0.83
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2cccc(Cl)n2)nc1-c1ccc(Cl)cc1
InChIKey: HGXFUGPKXLCJOZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 455.37, ALogP 6.32, HBA 4, HBD 1, PSA 63.08, QED 0.35
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIKey: GSFLUFCQJVKCFD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.49, ALogP 5.62, HBA 3, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): O=C(O)Cc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccccc1
InChIKey: KFGXBMYIMCXPKF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 421.47, ALogP 5.9, HBA 3, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: RQZPTTAHWVRWET-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 403.48, ALogP 5.76, HBA 3, HBD 1, PSA 50.19, QED 0.45
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1cccc(F)c1
InChIKey: PVJXZPBQSMAWDT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 403.48, ALogP 5.76, HBA 3, HBD 1, PSA 50.19, QED 0.45
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)cn23)ccc1F)N1CCCNCC1
InChIKey: JOQPDHQMLCLVBV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.86, ALogP 2.45, HBA 4, HBD 2, PSA 69.61, QED 0.71
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCCNCC1
InChIKey: GPIBUHIRGWDJRU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 437.3, ALogP 3.1, HBA 4, HBD 2, PSA 69.61, QED 0.66
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3c(Cl)cc(Cl)n23)ccc1F)N1CCCNCC1
InChIKey: KMYHUIFPSLGYBQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.3, ALogP 3.1, HBA 4, HBD 2, PSA 69.61, QED 0.66
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCOCC1
InChIKey: FCNIANADDXBBJC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 424.26, ALogP 3.14, HBA 4, HBD 1, PSA 66.81, QED 0.7
Compound (SMILES): CC(C)CN1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: DQJWNJYOPPRRGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.38, ALogP 4.08, HBA 4, HBD 1, PSA 60.82, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(CC(=O)O)s2)cc1
InChIKey: YGUBMFNCHVKGQU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 325.39, ALogP 4.11, HBA 4, HBD 1, PSA 59.42, QED 0.77
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Oc3ccccc3)cc2)nc1-c1ccccc1
InChIKey: MOHZIUPCVYYRAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.46, ALogP 5.9, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Oc4ccccc4)cc3)sc2CC(=O)O)cc1
InChIKey: LQZPMNBKIAFLLB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 417.49, ALogP 5.91, HBA 5, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: PXJWQRNWNJPWPS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.38, ALogP 4.18, HBA 4, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: UFOFIXPTTUABPS-CSGUBPAMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.67, ALogP 2.42, HBA 11, HBD 5, PSA 155.04, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: BHLNXDOZTJNVFB-KKXYHZGYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 513.65, ALogP 1.86, HBA 11, HBD 5, PSA 155.04, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: SQQQVLYYSGVZJF-WFFVHEBKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 623.76, ALogP 3.5, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: CEIXOLCMCOWYMV-MDULWEFBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 609.74, ALogP 3.02, HBA 11, HBD 5, PSA 155.04, QED 0.14
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: XEBIBTRFVZVYQI-QEJHQWKJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 595.71, ALogP 3.01, HBA 10, HBD 6, PSA 165.9, QED 0.13
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: PHSGUWPJLURZKC-XPZSDMQCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 649.8, ALogP 4.06, HBA 11, HBD 5, PSA 155.04, QED 0.13
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)C5CCC5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: CBCHGIXGPCYRNF-USMNODJMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 663.83, ALogP 4.45, HBA 11, HBD 5, PSA 155.04, QED 0.12
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)Cc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: XXBBLDMMOUVMOK-PNAREQLXSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 699.86, ALogP 4.9, HBA 11, HBD 5, PSA 155.04, QED 0.11
Compound (SMILES): CC(C)n1cnc(CCNc2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)CCc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: SFJJRUJFKBGBCP-MUPSXSOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 5472 nM (pChEMBL 5.260000228881836)
Descriptors: MW 713.89, ALogP 5.29, HBA 11, HBD 5, PSA 155.04, QED 0.1
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(CC(=O)O)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: SLUDEWSSMYOKIL-ZBKRMGPDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 653.74, ALogP 2.57, HBA 12, HBD 6, PSA 192.34, QED 0.1
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: OAXONXRZJFKHCS-GJPTZXPMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 646.8, ALogP 4.61, HBA 12, HBD 4, PSA 143.76, QED 0.14
Compound (SMILES): Cc1nnnn1[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4cn(C(C)C)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: IMXHSAQVSOGNKP-HNRHMXCFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 648.78, ALogP 3.71, HBA 14, HBD 4, PSA 169.54, QED 0.15
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(CC)CC)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: AYBJHLYAHKWZEU-BPJRBCGYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 550.71, ALogP 3.21, HBA 12, HBD 4, PSA 143.76, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: NBGHQRKTVFJIOP-STQMWFEESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 504.55, ALogP -0.88, HBA 9, HBD 8, PSA 236.91, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: QMMRNNSLRQXSAE-IHRRRGAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 518.57, ALogP -0.49, HBA 9, HBD 8, PSA 236.91, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: DNXCHRLNZMLSBE-FHWLQOOXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 580.64, ALogP 0.34, HBA 9, HBD 8, PSA 236.91, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: FZLIURRYFXUDQW-UFYCRDLUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 594.67, ALogP 0.73, HBA 9, HBD 8, PSA 236.91, QED 0.04
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(c3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: PVXVYUCGACTAGE-AUWJEWJLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 422.87, ALogP 4.37, HBA 7, HBD 1, PSA 92.91, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC
InChIKey: JUBQGWGPNRKSSH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.48, ALogP 3, HBA 5, HBD 2, PSA 89.55, QED 0.56
Compound (SMILES): CC(=O)Nn1c(NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)nc2ccccc21
InChIKey: PPAIFISATSRVFV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 508.92, ALogP 5.7, HBA 7, HBD 2, PSA 97.87, QED 0.31
Compound (SMILES): CC(=O)Nn1c(NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)nc(C)c1C
InChIKey: FEOLETOGADNCJT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.91, ALogP 5.16, HBA 7, HBD 2, PSA 97.87, QED 0.39
Compound (SMILES): COc1cc(C(=O)Nc2nsnc2NCc2ccc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)on1
InChIKey: YYIWJURABACIKM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 559.94, ALogP 5.36, HBA 11, HBD 2, PSA 141.09, QED 0.26
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNC(C)=O)c(F)c1
InChIKey: XPDWLANEBFRAMZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 319.31, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: HJJGYPHJNPYUDI-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of human RNaseL ANK domain expressed in Escherichia coli assessed as 5' flurescein-r(C11U2C7)-3' RNA cleavage
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1268.9
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: FDCINULVHPKASO-RKTALREWSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of human RNaseL ANK domain expressed in Escherichia coli assessed as 5' flurescein-r(C11U2C7)-3' RNA cleavage
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 939.69, ALogP -3.31, HBA 29, HBD 10, PSA 449.22, QED 0.05
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](CO)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BWALDTOKBYSJEX-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of human RNaseL ANK domain expressed in Escherichia coli assessed as 5' flurescein-r(C11U2C7)-3' RNA cleavage
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 1268.9
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: COOGAGWMNGSZRA-HKIDEBSPSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of human RNaseL ANK domain expressed in Escherichia coli assessed as 5' flurescein-r(C11U2C7)-3' RNA cleavage
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1334.85
Compound (SMILES): Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]4n4cnc5c(N)ncnc54)O[C@H]3n3cnc4c(N)ncnc43)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChIKey: FZXPHSOXVZKWMR-LIRFIBJLSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of human RNaseL ANK domain expressed in Escherichia coli assessed as 5' flurescein-r(C11U2C7)-3' RNA cleavage
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1348.88
Compound (SMILES): COc1cccc(N2CCN(C(=O)[C@H](O)[C@@H](O)C(=O)NCCc3cccs3)CC2)c1
InChIKey: CXOLUGYAQQDOJN-RTBURBONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 433.53, ALogP 0.49, HBA 7, HBD 3, PSA 102.34, QED 0.56
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: AZEKZZSSVLIPCQ-QZTJIDSGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.95, ALogP 1.13, HBA 6, HBD 3, PSA 93.11, QED 0.6
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: DRQJFQZGGDLNBQ-WOJBJXKFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 416.54, ALogP 1.61, HBA 5, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.36, ALogP 3.63, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCC4(CCN4)CC3)c2)n[nH]c(=O)c1C
InChIKey: IHBHIMHRMGGICS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 384.46, ALogP 2.08, HBA 4, HBD 2, PSA 78.09, QED 0.85
Compound (SMILES): CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c(C)c3C)ccc2F)CC1
InChIKey: WHRJZXHIFTWNOU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 443.52, ALogP 1.4, HBA 5, HBD 2, PSA 98.4, QED 0.73
Compound (SMILES): Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)C(C)(C)N(C)C)CC3)c2)n[nH]c(=O)c1C
InChIKey: MNGQRBJYINPKBW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 457.55, ALogP 1.74, HBA 5, HBD 1, PSA 89.61, QED 0.74
Compound (SMILES): CNC1(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c(C)c4C)ccc3F)CC2)CC1
InChIKey: WZMSGQTWOHGSMQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 441.51, ALogP 1.15, HBA 5, HBD 2, PSA 98.4, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(C(c3ccccc3)c3ccccc3)sc2CC(=O)O)cc1
InChIKey: GPPYWAGMOJZIGF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 415.51, ALogP 5.63, HBA 4, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(F)c(F)c1
InChIKey: VZONOYMJTLNJGC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 421.47, ALogP 5.9, HBA 3, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C(O)Cc1sc(C(c2ccccc2)c2ccccc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: KWLSRKASVDOURW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.49, ALogP 6.64, HBA 3, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(C(c2ccccc2)c2ccccc2)sc1CC(=O)O
InChIKey: AIXRYCLEZGOJML-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of[3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 449.96, ALogP 6.28, HBA 4, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(C2CCCCC2)CC1
InChIKey: ZUKBGLCCKRTMPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.42, ALogP 4.75, HBA 4, HBD 1, PSA 60.82, QED 0.56
Compound (SMILES): O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(CCO)CC1
InChIKey: LLFUKWDXHPJYMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.33, ALogP 2.41, HBA 5, HBD 2, PSA 81.05, QED 0.6
Compound (SMILES): CCC(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: NNKKJYKDPPOMRJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 479.34, ALogP 3.36, HBA 4, HBD 1, PSA 77.89, QED 0.62
Compound (SMILES): CC(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: IWSBRRNQHWUMAL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by topcount microplate scintillation counter
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 493.37, ALogP 3.6, HBA 4, HBD 1, PSA 77.89, QED 0.6
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(F)cc1
InChIKey: WUAJCHANDCTZJN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.37, ALogP 4.32, HBA 4, HBD 2, PSA 62.22, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(Nc3ccccc3)sc2CC(=O)O)cc1
InChIKey: YAPOORUUUYSFGP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 340.4, ALogP 4.19, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: CVDQCWFGYGVALA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 386.48, ALogP 5.85, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): COc1ccccc1Nc1nc(-c2ccc(F)cc2)c(CC(=O)O)s1
InChIKey: DOEFHOXIFDEZCF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK285-7 cells assessed as inhibition of beta arrestin translocation by bioluminescence resonance energy transfer assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.39, ALogP 4.33, HBA 5, HBD 2, PSA 71.45, QED 0.69
Compound (SMILES): CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2c1ncn2[C@@H]1C[C@H](n2cc(CO)cn2)[C@@H](O)[C@H]1O
InChIKey: NCSZDLWKVPXZCB-AWAHEQQVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 552.68, ALogP 2.14, HBA 13, HBD 5, PSA 163.99, QED 0.17
Compound (SMILES): CCc1cn([C@H]2C[C@@H](n3cnc4c(NCC(CC)CC)nc(NCCc5cn(CC)cn5)nc43)[C@H](O)[C@@H]2O)nn1
InChIKey: XUFSLOHWIRUYOK-AWAHEQQVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in Sf21 cells co-expressing GalphaS2, beta4, gamma2
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 551.7, ALogP 2.61, HBA 13, HBD 4, PSA 156.65, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)NO
InChIKey: PFWSZJRJWNFSTP-KKUMJFAQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN from pig kidney microsomes by spectrophotometry
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 528.57, ALogP -0.55, HBA 9, HBD 6, PSA 219.33, QED 0.06
Compound (SMILES): CCCNC(=O)c1cccc(CNC(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: BFBBWPDWCVEDOK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.42, ALogP 2.77, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCC3CCCO3)c2)cc1OC
InChIKey: FJJVLVZVEKFRNJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 398.46, ALogP 2.54, HBA 5, HBD 2, PSA 85.89, QED 0.71
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)c1
InChIKey: UQOIOWQYTNRMMA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 399.45, ALogP 3.25, HBA 4, HBD 3, PSA 106.91, QED 0.57
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2cccc(C(=O)NCC3CCCO3)c2)c1
InChIKey: ITEFKRHZNNPGAZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 378.43, ALogP 2.79, HBA 4, HBD 3, PSA 103.25, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1O[C@@H](CSCC[C@@H](N)C(=O)O)[C@H](O)[C@@H]1O
InChIKey: ZJUKTBDSGOFHSH-NPLZWRLCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): c1ncn(C23CC4CC(CC(C4)C2)C3)n1
InChIKey: ZBBZETXZKFHHLA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 203.29, ALogP 2.2, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CN2CCCC2=O)c(F)c1
InChIKey: FVKPQFZNARCFFB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 345.35, ALogP 3.54, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CN2Cc3ccccc3C2=O)c(F)c1
InChIKey: KPHPLMZRRZERMW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at bradykinin B1 receptor in human IMR90 cells pretreated with IL1-beta assessed as inhibition of DAKD-induced calcium mobilization
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 393.39, ALogP 4.57, HBA 3, HBD 0, PSA 46.61, QED 0.61