lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(C(=O)O)c1ccc(F)c(Cl)c1
InChIKey: DVSWHHQDQJPPBH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 203.6, ALogP 1.56, HBA 2, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): NC(C(=O)O)c1cccs1
InChIKey: XLMSKXASROPJNG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 157.19, ALogP 0.83, HBA 3, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCCNCC3)ncn2)s1
InChIKey: BELRYHSQDZCWBA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 301.38, ALogP 1.35, HBA 8, HBD 2, PSA 89.76, QED 0.88
Compound (SMILES): COCCN1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1
InChIKey: OJHUAZLBDXRNHA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 345.43, ALogP 1.32, HBA 9, HBD 1, PSA 90.2, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2Oc2cccc3c2CCCC3)nc1
InChIKey: UFEUEPCSGPEAFF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.45, ALogP 4.23, HBA 7, HBD 0, PSA 97.87, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2SCc2ccccc2F)nc1
InChIKey: KSZNYUJBPUYUAF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.45, ALogP 3.99, HBA 7, HBD 0, PSA 88.64, QED 0.43
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCN(CCN4CCOCC4)CC3)ncn2)s1
InChIKey: YOARXMDDBVYHOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.51, ALogP 1, HBA 10, HBD 1, PSA 93.44, QED 0.76
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccc(Br)cc4c23)CCC1
InChIKey: MTXNXKQCBDSKIE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.21, ALogP 3.82, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): N#Cc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: IZNDLEMDWZTYCJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 287.32, ALogP 2.92, HBA 2, HBD 2, PSA 68.68, QED 0.67
Compound (SMILES): NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: QWFZXGNXEMWPGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 291.35, ALogP 2.51, HBA 2, HBD 3, PSA 70.91, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2SCc2ccccc2)nc1
InChIKey: ZILHEIQRDREQGS-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 438.46, ALogP 3.85, HBA 7, HBD 0, PSA 88.64, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2Sc2ccccc2)nc1
InChIKey: MZLHYYGDJPGEOW-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.43, ALogP 3.71, HBA 7, HBD 0, PSA 88.64, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: JKAGEJKTPNCSCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.34, ALogP 3.36, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): O=C(O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: MRQIYHLHDJXBQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 306.32, ALogP 2.75, HBA 2, HBD 3, PSA 82.19, QED 0.65
Compound (SMILES): COC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: GJJNMUARAIWGLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 320.35, ALogP 2.84, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccc(Cl)cc4c23)CCC1
InChIKey: KPLKXKHWRLQXTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.76, ALogP 3.71, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): NC(CCSCc1cccc(OC(F)(F)F)c1)C(=O)O
InChIKey: MCALGBWKLZCXJT-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 309.31, ALogP 2.62, HBA 4, HBD 2, PSA 72.55, QED 0.76
Compound (SMILES): COc1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: HAHDKXDDOBLEEH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): Fc1cccc(-c2cc(-c3cnc4nc(C(F)(F)F)ccn34)ccn2)c1
InChIKey: UUEUFEHEKXFNOU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 358.3, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(O)c(/N=N/C(=O)C(=O)NCc3ccccc3)c3ccccc32)c1
InChIKey: DCIGLQBJDLELGE-QVIHXGFCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.5, ALogP 4.22, HBA 6, HBD 3, PSA 125.15, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(-c2ccon2)s1
InChIKey: QKYIIOLHXXRIBQ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 427.53, ALogP 2.76, HBA 7, HBD 1, PSA 109.58, QED 0.65
Compound (SMILES): CN(C)CCNC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: MRUYFHXBACXFAI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 376.46, ALogP 2.34, HBA 3, HBD 3, PSA 77.23, QED 0.65
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2CCNC2=O)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: BBYTXRAQNPWSMC-LOYHVIPDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 606.21, ALogP 4.3, HBA 4, HBD 3, PSA 93.78, QED 0.42
Compound (SMILES): CCOC(=O)N(CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)C(C)C
InChIKey: HXKRGRRDOBSQCO-CZNDPXEESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 651.29, ALogP 6.14, HBA 5, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): COc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: ZLTZGADBISMZKB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 370.33, ALogP 4.49, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1
InChIKey: PUNLHXOQDSEUQP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 383.31, ALogP 4.49, HBA 5, HBD 0, PSA 66.87, QED 0.48
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccco3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFYMKBXIBSTVJQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.33, ALogP 2.51, HBA 9, HBD 2, PSA 128.31, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccoc3)n3nc(-c4ccco4)nc23)n1
InChIKey: UDHWGJQMGQXHLV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.33, ALogP 2.51, HBA 9, HBD 2, PSA 128.31, QED 0.5
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc4ccccc4o3)n3nc(-c4ccco4)nc23)n1
InChIKey: VGGMXMHOGPXDTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.39, ALogP 3.66, HBA 9, HBD 2, PSA 128.31, QED 0.45
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1OC
InChIKey: OZHWLRKHAHPLNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.39, ALogP 2.34, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): OC[C@H]1OC(O)[C@H](O)[C@@H](OCCCCCc2ccccc2)[C@@H]1O
InChIKey: CSRBSYBJMFVKLJ-DNLWUEFJSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 326.39, ALogP 0.22, HBA 6, HBD 4, PSA 99.38, QED 0.51
Compound (SMILES): Cc1nc(C)nc(N(CCS(=O)(=O)c2ccccc2)CCS(=O)(=O)c2ccccc2)n1
InChIKey: KGTFBOBTRMXMPQ-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 460.58, ALogP 2.24, HBA 8, HBD 0, PSA 110.19, QED 0.48
Compound (SMILES): C(=C\n1ncc2c(NC3CCCCC3)ncnc21)\c1ccccc1
InChIKey: QIWLXXNQCCUNRP-QXMHVHEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 319.41, ALogP 4.2, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): BrC(Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccccc1
InChIKey: JWWRXMQFDXHSCD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 408.3, ALogP 4.57, HBA 5, HBD 1, PSA 55.63, QED 0.48
Compound (SMILES): C(=C\n1ncc2c(NCc3ccccc3)ncnc21)\c1ccccc1
InChIKey: KSPKIACREMHZGI-QXMHVHEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.39, ALogP 4.07, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): C(=C\n1ncc2c(NCCc3ccccc3)ncnc21)\c1ccccc1
InChIKey: PJKOGVIETUPXRU-OWBHPGMISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: Ki = 9750 nM (pChEMBL 5.010000228881836)
Descriptors: MW 341.42, ALogP 4.11, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): C[C@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RWIFEVTBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(CN2C(=O)OCC23CC3)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: LDHOENQCWMSQTE-FIRIVFDPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 633.23, ALogP 5.26, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): O=C(NCCn1ccnn1)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: ZQALAAOOGFVCFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 400.44, ALogP 2.07, HBA 5, HBD 3, PSA 104.7, QED 0.49
Compound (SMILES): CSc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LYLNGAGMHRAPQN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.43, ALogP 3.05, HBA 4, HBD 0, PSA 51.21, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: SIBGGDCAIVTUSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against ovine COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.43, ALogP 1.73, HBA 5, HBD 0, PSA 85.35, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)NC2=NC(=O)CN2C)nc1
InChIKey: IVPKKLVYDLVEIX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 247.26, ALogP 0.34, HBA 4, HBD 2, PSA 86.69, QED 0.75
Compound (SMILES): Cc1cccnc1NC(=O)NC1=NC(=O)CN1C
InChIKey: HBHUUTCZSGHMQC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 247.26, ALogP 0.34, HBA 4, HBD 2, PSA 86.69, QED 0.75
Compound (SMILES): CC1C(=O)N=C(NC(=O)Nc2cccc(Cl)c2)N1C
InChIKey: XUXNAXLIKFSAFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibition of glutamate-induced calcium influx in human mGluR5d by FLIPR
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 280.72, ALogP 1.68, HBA 3, HBD 2, PSA 73.8, QED 0.82
Compound (SMILES): CC1(C)COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: YHYBBOPOIUAVHY-FIRIVFDPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 635.25, ALogP 5.5, HBA 5, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): C[C@@H]1COC(=O)N1CC1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: GUUMVPUVSBGKBI-RYHYHUEASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1BR expressed in CHO cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 621.22, ALogP 5.11, HBA 5, HBD 2, PSA 90.98, QED 0.43
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccccn3)cnc2n1
InChIKey: UBZQMNGVBPUKCE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 264.21, ALogP 2.81, HBA 4, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): Clc1cccc(C(c2ccc3[nH]ccc3c2)n2ccnc2)c1
InChIKey: RYFSNZMKWWVYFK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 307.78, ALogP 4.66, HBA 2, HBD 1, PSA 33.61, QED 0.59
Compound (SMILES): CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN([C@]2(c3ccccc3)CC[C@@H](N3CCN(c4ccccc4)C(=O)C3)CC2)C1=O
InChIKey: PFUQNLIPHWCBSH-HYWAIOAGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 643.67, ALogP 7.4, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN([C@]2(c3ccccc3)CC[C@@H](N3CCN(c4ccccc4Cl)C(=O)C3)CC2)C1=O
InChIKey: CFYBVDVOACRIMX-BKHKPIFNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 678.12, ALogP 8.05, HBA 3, HBD 0, PSA 43.86, QED 0.26
Compound (SMILES): Fc1ccc(C(c2ccc3[nH]ccc3c2)n2ccnc2)cc1
InChIKey: QEIMYMUHXAWDPE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 291.33, ALogP 4.14, HBA 2, HBD 1, PSA 33.61, QED 0.6
Compound (SMILES): Clc1ccc(C(c2ccc3[nH]ccc3c2)n2ccnc2)cc1
InChIKey: UBYSUZKGOKVEIR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 307.78, ALogP 4.66, HBA 2, HBD 1, PSA 33.61, QED 0.59
Compound (SMILES): Cn1ccc2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc21
InChIKey: VNFPRMIGPHPSDX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 321.81, ALogP 4.67, HBA 3, HBD 0, PSA 22.75, QED 0.54
Compound (SMILES): N#Cc1ccc(C(c2ccc3[nH]ccc3c2)n2ccnc2)cc1
InChIKey: XASLSINSUIIGRS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 298.35, ALogP 3.87, HBA 3, HBD 1, PSA 57.4, QED 0.62
Compound (SMILES): O=C1CN([C@H]2CC[C@](c3ccccc3)(N3CCCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3=O)CC2)CCN1c1ccccc1
InChIKey: AKDFSCPPNYDWHG-LGBGJOJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 643.67, ALogP 7.62, HBA 3, HBD 0, PSA 43.86, QED 0.27
Compound (SMILES): CCCCOc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: OLGZWDKGZLCKOQ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 363.36, ALogP 2.87, HBA 6, HBD 0, PSA 74.08, QED 0.74
Compound (SMILES): C=CCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: HKXQEGKFWQUNKT-ARJVPZMDSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 304.38, ALogP 0.33, HBA 6, HBD 4, PSA 99.38, QED 0.34
Compound (SMILES): CC(C)COc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: SSIHAOHQIDQQSN-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 363.36, ALogP 2.72, HBA 6, HBD 0, PSA 74.08, QED 0.82
Compound (SMILES): CCC(CC)Oc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: YBBVXYGZXGGLLE-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 377.39, ALogP 3.26, HBA 6, HBD 0, PSA 74.08, QED 0.77
Compound (SMILES): C=CCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1O
InChIKey: MQWZPWNRRAJPNN-YFVFXCHESA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 318.41, ALogP 0.72, HBA 6, HBD 4, PSA 99.38, QED 0.33
Compound (SMILES): CCCCc1ccc(CCCCCO[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)cc1
InChIKey: ODRCZAISFRZXLC-APISQKPESA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Inhibition of D-glucose uptake mediated by PfHT expressed in Xenopus oocytes
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 382.5, ALogP 1.56, HBA 6, HBD 4, PSA 99.38, QED 0.43
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cccc(Br)n3)cnc2n1
InChIKey: KMGQMDWTLIZLHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 343.11, ALogP 3.57, HBA 4, HBD 0, PSA 43.08, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: QIWRIQRYIRGJCG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 332.21, ALogP 3.83, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCc2ccncc2)nc1
InChIKey: AIUNQRFVYWTOHE-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 398.37, ALogP 2.66, HBA 7, HBD 0, PSA 86.97, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OCc2cccc3ccccc23)nc1
InChIKey: CXZUPHAINVCEBZ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 447.44, ALogP 4.42, HBA 6, HBD 0, PSA 74.08, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2OC2CCCC2)nc1
InChIKey: GKXDJTFCERWGDN-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 375.37, ALogP 3.01, HBA 6, HBD 0, PSA 74.08, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2Oc2ccccc2)nc1
InChIKey: YNQKKQNTQHGJNK-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 408.36, ALogP 3.35, HBA 7, HBD 0, PSA 97.87, QED 0.66
Compound (SMILES): CCCC(C)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: FPMFZMBEAQBVKG-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.4, ALogP 3.13, HBA 7, HBD 0, PSA 97.87, QED 0.74
Compound (SMILES): CC(C)Oc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: NLCNEJOWAOTPMV-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 349.33, ALogP 2.48, HBA 6, HBD 0, PSA 74.08, QED 0.85
Compound (SMILES): COc1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: JWDTXUKTULUVNG-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 321.28, ALogP 1.7, HBA 6, HBD 0, PSA 74.08, QED 0.86
Compound (SMILES): CC(C)C(C)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: PGEHWARSJOJQJO-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.4, ALogP 2.98, HBA 7, HBD 0, PSA 97.87, QED 0.76
Compound (SMILES): CCC(COC)Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: BGTHYNGJOIDGOF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 418.4, ALogP 2.37, HBA 8, HBD 0, PSA 107.1, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OC2CCOC2)nc1
InChIKey: AERFMCXFXFZKNH-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.35, ALogP 1.73, HBA 8, HBD 0, PSA 107.1, QED 0.77
Compound (SMILES): CC(C)COc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: NKDFPLNARYURRT-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.37, ALogP 2.6, HBA 7, HBD 0, PSA 97.87, QED 0.78
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc4ccccc4n3)n3nc(-c4ccco4)nc23)n1
InChIKey: GOHBLZKJZRMREF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.41, ALogP 3.46, HBA 9, HBD 2, PSA 128.06, QED 0.44
Compound (SMILES): O=C1N([C@]2(c3ccccc3)CC[C@@H](N3CCC4(CCOC4)CC3)CC2)CCC1(O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AHLGRBHVXQDOCE-WDIKFCQJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 610.64, ALogP 6.48, HBA 4, HBD 1, PSA 53.01, QED 0.4
Compound (SMILES): CC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN([C@]2(c3ccccc3)CC[C@@H](N3CCC4(CCOC4)CC3)CC2)C1=O
InChIKey: JZEQFVDLSUHIOP-WUTOFTNFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from the cloned human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 608.67, ALogP 7.55, HBA 3, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): Cc1cccc(Oc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c1C
InChIKey: SYIHWPGCZMLNGC-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.42, ALogP 3.97, HBA 7, HBD 0, PSA 97.87, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2SC2CCCCC2)nc1
InChIKey: BQAGXIZKSAIUDF-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.48, ALogP 3.99, HBA 7, HBD 0, PSA 88.64, QED 0.73
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc[n+]3[O-])n3nc(-c4ccco4)nc23)n1
InChIKey: NQZFCYATTXZYSI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cc[n+]([O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FOGWWSYFICDSNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc[n+]([O-])c3)n3nc(-c4ccco4)nc23)n1
InChIKey: SRNYNTJDFPPRNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.35, ALogP 1.55, HBA 9, HBD 2, PSA 142.11, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@H](C)N(S(=O)(=O)c2ccccn2)CC1=O
InChIKey: BWYBBMQLUKXECQ-TYPHKJRUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35186
Assay: Inhibition of rat cathepsin K
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.64, ALogP 2.9, HBA 7, HBD 2, PSA 138.68, QED 0.45
Compound (SMILES): N#Cc1cnc(Nc2cc(N3CCC(N)C3)ncn2)s1
InChIKey: FHVQNINHKOYUII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 287.35, ALogP 1.09, HBA 8, HBD 2, PSA 103.75, QED 0.87
Compound (SMILES): NC(CCSCc1cccc(Cl)c1)C(=O)O
InChIKey: CHLGWHKXVGUGBH-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 259.76, ALogP 2.38, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): NC(CCSCc1ccc(Cl)cc1)C(=O)O
InChIKey: ALRMSMDJCRNGNM-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 259.76, ALogP 2.38, HBA 3, HBD 2, PSA 63.32, QED 0.77
Compound (SMILES): CCCCC#Cc1nc(NC(=O)Nc2ccc(OC)cc2)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1
InChIKey: AOGVIQYJUIIKMJ-UGCAPWQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 537.58, ALogP 1.78, HBA 10, HBD 5, PSA 172.75, QED 0.21
Compound (SMILES): NC(CCSCc1cccc(F)c1)C(=O)O
InChIKey: BWUFBZIPJLPDQV-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 243.3, ALogP 1.86, HBA 3, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): Cc1ccccc1CSCCC(N)C(=O)O
InChIKey: FWEMQWXSSVUTGP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 239.34, ALogP 2.03, HBA 3, HBD 2, PSA 63.32, QED 0.75
Compound (SMILES): COc1ccccc1CSCCC(N)C(=O)O
InChIKey: OCNLPBAJIIKAGX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 255.34, ALogP 1.73, HBA 4, HBD 2, PSA 72.55, QED 0.73
Compound (SMILES): COc1cccc(CSCCC(N)C(=O)O)c1
InChIKey: WAUOPBRKRQFQTA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 255.34, ALogP 1.73, HBA 4, HBD 2, PSA 72.55, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4ccc(OC)cc4)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: LQABHXVNHYSTHF-NBCVKUGOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]R-PIA.
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 557.57, ALogP 1.63, HBA 10, HBD 5, PSA 172.75, QED 0.22
Compound (SMILES): COc1ncc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cn1
InChIKey: DAUKXNUSOVHBHB-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.39, ALogP 2.84, HBA 7, HBD 1, PSA 89.87, QED 0.59
Compound (SMILES): NC(CCSCc1ccccc1Br)C(=O)O
InChIKey: MWUVRUMWNBKYCW-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 304.21, ALogP 2.48, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1cccc(Br)c1)C(=O)O
InChIKey: NFPJCMSYLUNWCI-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 304.21, ALogP 2.48, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1ccc(Br)cc1)C(=O)O
InChIKey: XUFONRLUGMPMHQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 304.21, ALogP 2.48, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)O
InChIKey: IEUNOHAJZYRWTQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 361.31, ALogP 3.76, HBA 3, HBD 2, PSA 63.32, QED 0.6
Compound (SMILES): CCC(Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1)C(C)C
InChIKey: HKUOXHVCALNLKU-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.43, ALogP 3.37, HBA 7, HBD 0, PSA 97.87, QED 0.72
Compound (SMILES): C=C1CCC(COc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)CC1
InChIKey: CRFJGLZDKLXKNV-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 < 90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 440.45, ALogP 3.69, HBA 7, HBD 0, PSA 97.87, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)c(C)n1
InChIKey: RJJIYFJFDDWEDG-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.43, ALogP 4.06, HBA 5, HBD 1, PSA 67.75, QED 0.57
Compound (SMILES): NC(CCSCc1ccc(Cl)c(Cl)c1Cl)C(=O)O
InChIKey: FTFTWVIFFSIXMK-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 328.65, ALogP 3.68, HBA 3, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): NC(CCSCc1cc(Cl)ccc1Cl)C(=O)O
InChIKey: TYFOZYAERVGDAT-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 294.2, ALogP 3.03, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIKey: FCRWKMQNOHHYCO-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 294.2, ALogP 3.03, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): NC(CCSCc1cc(Cl)cc(Cl)c1)C(=O)O
InChIKey: CLPWTUZDSOPCKQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.2, ALogP 3.03, HBA 3, HBD 2, PSA 63.32, QED 0.79
Compound (SMILES): C[C@@H]1NC(O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: XNAOURWCCAEPNE-DHVFOXMCSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine alpha-L-fucosidase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 163.17, ALogP -2.62, HBA 5, HBD 5, PSA 92.95, QED 0.27
Compound (SMILES): C[C@H]1NC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: XNAOURWCCAEPNE-SVZMEOIVSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine alpha-L-fucosidase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 163.17, ALogP -2.62, HBA 5, HBD 5, PSA 92.95, QED 0.27
Compound (SMILES): C[C@@H]1N[C@H](S(=O)(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: YYBFBMWRCGDISH-SXUWKVJYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine alpha-L-fucosidase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 227.24, ALogP -2.73, HBA 6, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CCCC2)nc1
InChIKey: TXJYDKCNLUJSIQ-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.41, ALogP 3.13, HBA 7, HBD 0, PSA 97.87, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2OCC2CC=CCC2)nc1
InChIKey: BDODGDFYHZQSJV-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.42, ALogP 3.3, HBA 7, HBD 0, PSA 97.87, QED 0.68
Compound (SMILES): COc1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: XGMPKZHPHLEVGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 294.24, ALogP 2.82, HBA 5, HBD 0, PSA 52.31, QED 0.73
Compound (SMILES): N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1
InChIKey: AZLLXOVNVMQRNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ccn3)cnc2n1
InChIKey: NPMPSLSQLVNXQT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 298.65, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): C[C@H]1N[C@@H](S(=O)(=O)O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: YYBFBMWRCGDISH-PHYPRBDBSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine alpha-L-fucosidase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 227.24, ALogP -2.73, HBA 6, HBD 5, PSA 127.09, QED 0.31
Compound (SMILES): N#Cc1ccccc1-c1cncc(-c2cnc3nc(C(F)(F)F)ccn23)c1
InChIKey: WXCRCHQGSPOSLF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 365.32, ALogP 4.35, HBA 5, HBD 0, PSA 66.87, QED 0.53
Compound (SMILES): CCC(C)Sc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: WUZXVPHRMQGZGN-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 404.44, ALogP 3.45, HBA 7, HBD 0, PSA 88.64, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)NCc1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)CCC4
InChIKey: SRANUYAZEUWXMY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 619.76, ALogP 5.26, HBA 6, HBD 5, PSA 150.65, QED 0.21
Compound (SMILES): CCCCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: MCVAIMLHFQBBDI-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.47, ALogP 3.84, HBA 7, HBD 0, PSA 88.64, QED 0.5
Compound (SMILES): CC(C)CCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: LAUZMBZMCRJAHP-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 432.49, ALogP 4.09, HBA 7, HBD 0, PSA 88.64, QED 0.48
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3ccc4[nH]ccc4c3)cc1n2C1CC1
InChIKey: KIIHYLQTRPZXOO-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 391.43, ALogP 4.53, HBA 4, HBD 2, PSA 70.65, QED 0.46
Compound (SMILES): FC(F)(F)c1ccn2c(-c3cc(Cl)ncn3)cnc2n1
InChIKey: XKPNKSWJZIWBKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki > 33 nM (pChEMBL 7.480999946594238)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): FC(F)(F)c1ccn2c(-c3ccnc(Cl)n3)cnc2n1
InChIKey: KVTRKSLNWMZSSN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 299.64, ALogP 2.86, HBA 5, HBD 0, PSA 55.97, QED 0.65
Compound (SMILES): CCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: LVEKKKOEMDTYBD-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 390.41, ALogP 3.06, HBA 7, HBD 0, PSA 88.64, QED 0.73
Compound (SMILES): CCOCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: DBNAJPGKFUTYCM-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.44, ALogP 2.69, HBA 8, HBD 0, PSA 97.87, QED 0.5
Compound (SMILES): CC1CCCCC1Oc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: QPOBNGHUYRNRMW-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibition of COX2 by canine whole blood assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.44, ALogP 3.52, HBA 7, HBD 0, PSA 97.87, QED 0.74
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(-c3cnc4ccccc4c3)cc1n2C1CC1
InChIKey: MSAFVZGYTUBDIC-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibitory activity against Staphylococcus aureus ATCC 29213 wild type Topo 4
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.44, ALogP 4.59, HBA 5, HBD 1, PSA 67.75, QED 0.47