lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: YNFROJBIFZUSFU-FPOVZHCZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.46, ALogP 4.17, HBA 4, HBD 2, PSA 81.99, QED 0.46
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.51, ALogP 5.73, HBA 7, HBD 2, PSA 102.21, QED 0.27
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(Cl)c3cc(C(=O)O)ccc32)cc1
InChIKey: DYGWDUYHDIXIJY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid release in human platelet
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455.98, ALogP 6.54, HBA 4, HBD 1, PSA 68.53, QED 0.3
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C#N)c3cc(C(=O)O)ccc32)cc1
InChIKey: CBXHHCBCHPWQAO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid release in human platelet
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.55, ALogP 5.76, HBA 5, HBD 1, PSA 92.32, QED 0.34
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: VPOFGSXFQMDGLT-LOSJGSFVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 437.58, ALogP 5.06, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIKey: JPGAELIQPGNZNB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid release in human platelet
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 465.59, ALogP 6.51, HBA 5, HBD 1, PSA 77.76, QED 0.24
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(-c3ccccc3)c2)cc1
InChIKey: FBSYWZQEXIMEQD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 471.6, ALogP 5.36, HBA 3, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(OC(F)(F)F)c1
InChIKey: SWEULPXWCJTJIE-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.48, ALogP 4.29, HBA 4, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(Oc2ccccc2)c1
InChIKey: CRNNORZZZWLJSM-NQCNTLBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 453.58, ALogP 5.19, HBA 4, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccccc2)s1
InChIKey: YGVZBXDRZZDCFJ-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 401.53, ALogP 3.75, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C=O)c3cc(C(=O)O)ccc32)cc1
InChIKey: ZWWMPCBWNHQSJR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid release in human platelet
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 449.55, ALogP 5.7, HBA 5, HBD 1, PSA 85.6, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(Cl)c2)cc1
InChIKey: APXHYSJSTXRVDF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 429.94, ALogP 4.35, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccc3ccccc3c2)s1
InChIKey: XMZZINOBVHKJPS-HMTLIYDFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.59, ALogP 4.91, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)=O)c3cc(C(=O)O)ccc32)cc1
InChIKey: ISKXPUZPVCCNMQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2alpha activity assessed by A23187-induced arachidonic acid release in human platelet
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.57, ALogP 6.09, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(Cl)c2)s1
InChIKey: NESDMEUWISZOKC-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 435.97, ALogP 4.41, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): COCc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: QRTTXLQPQIUZPS-LEWJYISDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 405.54, ALogP 3.54, HBA 4, HBD 2, PSA 87.07, QED 0.46
Compound (SMILES): COCCc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: SHDNMDIQJRONIG-FCHUYYIVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 419.56, ALogP 3.59, HBA 4, HBD 2, PSA 87.07, QED 0.42
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2nccs2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: FQZHBMQEEUCQNE-HOTGVXAUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.47, ALogP 4.06, HBA 5, HBD 2, PSA 77.81, QED 0.64
Compound (SMILES): Cc1noc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)n1
InChIKey: RRDLPMSKDHTLFS-HOTGVXAUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 409.41, ALogP 3.29, HBA 6, HBD 2, PSA 103.84, QED 0.65
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O)C(=O)O
InChIKey: UAXLYVRHOALTNF-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Inhibition of glutamate-induced calcium influx in HEK293 cells expressing human GLUK5 by FLIPR assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 339.33, ALogP -0.77, HBA 8, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccoc2C(=O)O)c1=O)C(=O)O
InChIKey: AUOKOTNIRWRURV-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Activity at native GLUK5 kainate receptor assessed as antagonism of kainite-induced depolarization of neonatal anaesthetised rat dorsal root fibres
Measurement: Kd = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 323.26, ALogP -1.24, HBA 8, HBD 3, PSA 157.76, QED 0.6
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: XMDRTFUFPOAGDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 286.42, ALogP 3.62, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccc(F)cc2)cc1
InChIKey: ZSPAEDJDADQTKU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 413.49, ALogP 3.83, HBA 3, HBD 2, PSA 77.84, QED 0.62
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ncccn2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: JIAJPIQRIJHHAB-IRXDYDNUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 1698 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.42, ALogP 3.39, HBA 5, HBD 2, PSA 90.7, QED 0.66
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]ccc23)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: TVZIAMLRFHJDFH-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 442.49, ALogP 5.08, HBA 3, HBD 3, PSA 80.71, QED 0.43
Compound (SMILES): CC(=O)N(O)CCCP(=O)(O)O
InChIKey: PKMNDDZSIHLLLI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccncc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: MQVPDECTVKAJFG-OALUTQOASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 404.44, ALogP 4, HBA 4, HBD 2, PSA 77.81, QED 0.65
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccsc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: GNPSTHRVAFKOMP-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 409.48, ALogP 4.66, HBA 4, HBD 2, PSA 64.92, QED 0.62
Compound (SMILES): Fc1cnccc1-c1cc(-c2ccc(F)c(-c3ncccc3F)c2)cnn1
InChIKey: MNTGRSPARUFALM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 364.33, ALogP 4.68, HBA 4, HBD 0, PSA 51.56, QED 0.53
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4ccncc4F)c3)ccc2F)c(F)c1
InChIKey: IBIAGNJTCFFVTB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCCC4)cc3F)cc12
InChIKey: VWXAJELEKJVKSG-UHFFFAOYSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Binding affinity to human aPC
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 564.54, ALogP 6.27, HBA 7, HBD 2, PSA 102.21, QED 0.24
Compound (SMILES): O=C(N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: YYDWMUXZSMHCTN-DGPALRBDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 570.71, ALogP 6.48, HBA 6, HBD 2, PSA 79.63, QED 0.2
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: BHQCQFFYRZLCQQ-OELDTZBJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.58, ALogP 3.45, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(SC2=C(C(C)C)C(=O)C(=O)c3ccccc32)cc1
InChIKey: MUGNRMBEMZIHHV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 365.45, ALogP 4.57, HBA 4, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): CC(C)C1=C(Nc2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: SGQQVIJPBSJORP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 27160 nM (pChEMBL 4.570000171661377)
Descriptors: MW 373.5, ALogP 5.55, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC[C@@H](O)C4)cc3F)cc12
InChIKey: HQBRJIGJLJDFHY-LJQANCHMSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Binding affinity to human aPC
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 580.54, ALogP 5.24, HBA 8, HBD 3, PSA 122.44, QED 0.23
Compound (SMILES): O=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: BKAMPSRSQOUJKP-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.56, ALogP 4.9, HBA 5, HBD 2, PSA 70.4, QED 0.51
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: FLQPTDVBDVSSED-MBSDFSHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 464.59, ALogP 5.29, HBA 5, HBD 2, PSA 70.4, QED 0.47
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(Cl)nc3N21
InChIKey: PKOPGQYFQBKBPB-VXNVDRBHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by whole cell patch clamp method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.71, ALogP 1.46, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): C/N=C(N)/N=C(\N)Nc1cc2ccccc2c2ccccc12
InChIKey: HPIFGVIJVOGIGI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 291.36, ALogP 2.66, HBA 1, HBD 3, PSA 88.79, QED 0.37
Compound (SMILES): CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO
InChIKey: MAVDNGWEBZTACC-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.51, ALogP 0.45, HBA 7, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): CC(C)(Oc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: RLVYPMNNCPDSSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 474.91, ALogP 6.36, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): Ic1ccc2c(c1)N(c1ccccc1)c1cc(Nc3ccc4nc5ccc(I)cc5[n+](-c5ccccc5)c4c3)ccc1N2
InChIKey: DRLPKIYKZSQYRJ-UHFFFAOYSA-O
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 780.43, ALogP 10.14, HBA 4, HBD 2, PSA 44.07, QED 0.11
Compound (SMILES): O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-VIFPVBQESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cn4)c3)cnc2n1
InChIKey: QSEBFHRZNPGODU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 367.36, ALogP 3.36, HBA 6, HBD 1, PSA 76.2, QED 0.6
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: KNJGJMPLAFPORU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 482.55, ALogP 6.66, HBA 5, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): Cc1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: YCGIBRPJFAKJEZ-MWLCHTKSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by whole cell patch clamp method
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1CCCN=C(N)N
InChIKey: VXVQZXYFPLAEJW-NLSYYIHOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency at MC4 receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 628.77, ALogP 2.41, HBA 6, HBD 5, PSA 172.37, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: ZKTNTRAJYNNFHC-UJOGNLFBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency at MC4 receptor
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 582.75, ALogP 2.88, HBA 5, HBD 5, PSA 132.57, QED 0.13
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnc2n1
InChIKey: PFJHXYJLEIZLGQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 385.35, ALogP 3.5, HBA 6, HBD 1, PSA 76.2, QED 0.58
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ncccc4C#N)c3)cnc2n1
InChIKey: VBXZLYYHFDVNEN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 9.34 nM (pChEMBL 8.029999732971191)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: CNVKZYLQZYULJV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity against human LXRalpha expressed in human HEK293T cells co-expressing CMX-GAL4N-hLXRalpha incubated for 24 hrs by reporter gene assay
Measurement: EC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 413.34, ALogP 3.82, HBA 3, HBD 1, PSA 57.61, QED 0.78
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccncc4C#N)c3)cnc2n1
InChIKey: YLDRVNNGBACDSD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha5 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 374.38, ALogP 3.09, HBA 7, HBD 1, PSA 99.99, QED 0.59
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: SGYYFIRXDUVJLR-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation by human PPAR gamma in COS1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 486.97, ALogP 7.16, HBA 4, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccccc2Cl)cc1)C(=O)O
InChIKey: SBEKBLIYTASPMP-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 376.88, ALogP 5.23, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@@H]1Cc2ccccc2CN1)Cc1ccccc1
InChIKey: OUYUIXPGUFJUGS-UCLTULJQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency at MC4 receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 675.88, ALogP 3.51, HBA 5, HBD 6, PSA 163.73, QED 0.06
Compound (SMILES): CC(C)COC(=O)N(C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BLPZFTZQFOPPGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.29, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): CCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: ROYGHGYSWUNXSM-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 348.49, ALogP 6.23, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIKey: QBXBZNIQLIPRLA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 429.27, ALogP 4.72, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): CC(C)(Oc1ccc(OCCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(=O)O
InChIKey: DDPMKDJRWHFNKY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 488.94, ALogP 6.75, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): C=Cc1cc(C)cc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: YERWNPWXTZFJOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta in HTRF coactivator recruitment assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 266.3, ALogP 3.91, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): CC(C)(Oc1cccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)c1)C(=O)O
InChIKey: UCLRDDFYVYAFHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation by human PPAR delta in COS1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.91, ALogP 6.36, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CC[C@H]1Cc2ccccc2CN1)Cc1ccccc1
InChIKey: CCZXZVFJUFMBBA-NWAHQLIBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency at MC4 receptor
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 567.78, ALogP 4.79, HBA 4, HBD 4, PSA 103.47, QED 0.14
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O
InChIKey: QVTMGASDQFBYLJ-AYXCPNKJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 736.87, ALogP 1.33, HBA 7, HBD 8, PSA 230.13, QED 0.04
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C3CCCCC3)cc2Cl)cc1)C(=O)O
InChIKey: NGDLNDXURJLNCZ-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation by human PPAR gamma in COS1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 459.03, ALogP 7.28, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: CVZIHNYAZLXRRS-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 398.51, ALogP 1.48, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: MCHDZFRIUNRJGL-GZXHTMMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency at MC4 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 690.85, ALogP 1.59, HBA 6, HBD 7, PSA 192.83, QED 0.06
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(CC(F)(F)F)cc2Cl)cc1)C(=O)O
InChIKey: ACTSIVLHZCAAMO-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation by human PPAR alpha in COS1 cells
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 458.9, ALogP 6.34, HBA 3, HBD 1, PSA 55.76, QED 0.4
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(COCC4CC4)nc3N21
InChIKey: LJRLAJVWAFFRLV-IAQYHMDHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5HT from human recombinant 5HT2B receptor expressed in CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 273.38, ALogP 1.73, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3NC(=N)N)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)c(NC(=N)N)c1
InChIKey: SWPCXTNDGTURLE-MHGIMSBQSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: Q91H74
Assay: Inhibition of dengue virus-1 NS2B-NS3 protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 610.69, ALogP -1.4, HBA 8, HBD 18, PSA 389.86, QED 0.11
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCCC3)cc1OC2(C)C
InChIKey: UWAOGXSDWOGLKG-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 3.86 nM (pChEMBL 8.40999984741211)
Descriptors: MW 351.49, ALogP 5.73, HBA 3, HBD 1, PSA 53.25, QED 0.66
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(O)cc1)NC(C)=O)Cc1ccccc1
InChIKey: FDVZPGHXOHUZQJ-BIOQCECJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency at MC4 receptor
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 721.9, ALogP 3.24, HBA 6, HBD 7, PSA 201.03, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(O)cc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: HPFQGCSUEXCNCU-KUHXYZIISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency at MC4 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 739.89, ALogP 3.38, HBA 6, HBD 7, PSA 201.03, QED 0.04
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccccc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: MPCVSBWCJADVSG-NSWFQPGNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency at MC4 receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 723.89, ALogP 3.68, HBA 5, HBD 6, PSA 180.8, QED 0.05
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(-c3ccc(C)cc3)cc1OC2(C)C
InChIKey: BNNTYBVRZLELKE-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.46, ALogP 5.98, HBA 2, HBD 1, PSA 29.46, QED 0.65
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(-c3cccc4ccccc34)cc1OC2(C)C
InChIKey: FRSKJNRWKGKNPJ-FGZHOGPDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 9.39 nM (pChEMBL 8.029999732971191)
Descriptors: MW 370.49, ALogP 6.82, HBA 2, HBD 1, PSA 29.46, QED 0.48
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C#N)CCCC3)cc1OC2(C)C
InChIKey: BLDAGALCKFMKQM-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.46, ALogP 5.34, HBA 3, HBD 1, PSA 53.25, QED 0.7
Compound (SMILES): CC[C@@](C)(Cc1ccc(OCCCOc2ccc(C3CCC(C)(C)CC3)cc2Cl)cc1)C(=O)O
InChIKey: RNSOHSLRYRPYTQ-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation by human PPAR gamma in COS1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 487.08, ALogP 7.92, HBA 3, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC[C@H](Cc1ccc(Cl)cc1)NC(C)=O)Cc1ccc(F)cc1
InChIKey: LPQUOBDSZYZWCU-HPJPQFJGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency at MC4 receptor
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 758.34, ALogP 4.33, HBA 5, HBD 6, PSA 180.8, QED 0.05
Compound (SMILES): CCCc1ccc(-c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)cc1
InChIKey: SFMBDJJAQUAECW-NHCUHLMSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 362.51, ALogP 6.62, HBA 2, HBD 1, PSA 29.46, QED 0.62
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(NS(=O)(=O)O)c1
InChIKey: VXWOHWHCMDFHJS-SFHVURJKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.57, ALogP 0.75, HBA 6, HBD 5, PSA 182.21, QED 0.32
Compound (SMILES): N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: SGHXFHRRWFLILP-XJDXJNMNSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 using 10 uM ATP
Measurement: IC50 = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 370.46, ALogP 4.08, HBA 4, HBD 2, PSA 76.82, QED 0.51
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QTWWWOBSQULXHE-MTVPJWGZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY4 receptor in HEK293 cells by inhibition of forskolin-stimulated cAMP synthesis
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1538.83
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DRBRBJSYRQHXHE-TWUBVJIJSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY4 receptor in HEK293 cells by inhibition of forskolin-stimulated cAMP synthesis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 2299.73
Compound (SMILES): Cc1c(O)cc(O)c2c(=O)n(-c3ccc(O)cc3)cnc12
InChIKey: GMTHPLGOUPKAFP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 9344 nM (pChEMBL 5.03000020980835)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccc(F)cc3)c3ccc(F)cc3)cc1F)n2C1CCCCC1
InChIKey: QYYBLDFJIHIIFI-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory activity against DNA polymerase alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.58, ALogP 8.49, HBA 4, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CN(C)C(=O)c1ccc(C(Oc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)c2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: NLWCQULRIYJSJI-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory activity against DNA polymerase alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 662.76, ALogP 7.62, HBA 6, HBD 1, PSA 104.97, QED 0.17
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3ccccc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIKey: UVAXHKJNONGESN-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory activity against DNA polymerase alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.59, ALogP 7.61, HBA 5, HBD 1, PSA 77.24, QED 0.24
Compound (SMILES): CCc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12
InChIKey: MMOVQWBRRNCTJY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 4521 nM (pChEMBL 5.340000152587891)
Descriptors: MW 282.3, ALogP 2.36, HBA 5, HBD 2, PSA 75.35, QED 0.76
Compound (SMILES): CCOC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: WQYYZNGOTUCWQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 307.35, ALogP 3.3, HBA 3, HBD 1, PSA 59.16, QED 0.75
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 270.37, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Oc1ccc(-c2coc3cc(O)cc(O)c3c2=S)cc1
InChIKey: RPDMOSIZAIBSRV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 286.31, ALogP 3.95, HBA 5, HBD 3, PSA 73.83, QED 0.59
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OC(c3cccnc3)c3cccnc3)cc1F)n2C1CCCCC1
InChIKey: GUDDSFDGSKXACG-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory activity against DNA polymerase alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.58, ALogP 7, HBA 6, HBD 1, PSA 90.13, QED 0.25
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1cccc(O)c1
InChIKey: AMHZSUNTLRXYDX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 10082 nM (pChEMBL 5)
Descriptors: MW 270.24, ALogP 1.5, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1O2
InChIKey: ZEZHVLKHFYAVTB-OCCSQVGLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.29, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCO[C@@H]1O2
InChIKey: JZMKNXICJRCGJX-MJGOQNOKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.36, ALogP 4, HBA 4, HBD 1, PSA 56.79, QED 0.91
Compound (SMILES): O=C(NC1CCOCC1)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1
InChIKey: SAGZIBJAQGBRQA-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of Activin A in human HEK293 cells transfected with luciferase and FAST-2 gene expression vector A3-LUX after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.49, ALogP 4.11, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): C1=C(c2cccnc2)Cc2ccccc21
InChIKey: NNEAKBWZBQOQDH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 193.25, ALogP 3.18, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): C1=C(c2cccnc2)CCc2ccccc21
InChIKey: AXLDMZNUHQOZFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C=C(c1cccnc1)C2
InChIKey: KPJYOCDWGFDTFR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 223.28, ALogP 3.19, HBA 2, HBD 0, PSA 22.12, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCC(c1cccnc1)=C2
InChIKey: WUTGTMFGCHNUET-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): Cc1cc(O)ccc1-n1cnc2cc(O)cc(O)c2c1=O
InChIKey: RUOKOUOWCMEZBT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 5305 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.27, ALogP 1.81, HBA 6, HBD 3, PSA 95.58, QED 0.63
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)c(Cl)c1
InChIKey: HTOWRTLEFOVCHJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 5137 nM (pChEMBL 5.289999961853027)
Descriptors: MW 304.69, ALogP 2.16, HBA 6, HBD 3, PSA 95.58, QED 0.64
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-LLVKDONJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against Flk1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@H](C)O)c(C)c34)ccc2[nH]1
InChIKey: WCWUXEGQKLTGDX-NSHDSACASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR-1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.38, ALogP 3.52, HBA 6, HBD 2, PSA 84.67, QED 0.56
Compound (SMILES): Clc1ccc(CNCCCCCc2c[nH]cn2)cc1
InChIKey: BJZMQYYHQDWJRH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity against human H3 receptor as measured by CRE-mediated beta galactosidase reporter gene assay in forskolin-stimulated SK-N-MC cells
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 277.8, ALogP 3.57, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)c4ccccc4C)cc3)c2cc1OC
InChIKey: LQEFORQTPQKHOT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit receptor phosphorylation in M07e cell
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 457.49, ALogP 5.31, HBA 6, HBD 2, PSA 98.78, QED 0.41
Compound (SMILES): O=c1c2c(O)cc(O)cc2ncn1-c1ccc(O)cc1
InChIKey: VIZPQPBPYLOQMH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay at 10 uM
Measurement: EC50 = 2918 nM (pChEMBL 5.539999961853027)
Descriptors: MW 270.24, ALogP 1.5, HBA 6, HBD 3, PSA 95.58, QED 0.62
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)c2cc1OC
InChIKey: ROYLPDZGPLFQSV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR-2-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 4.89, HBA 6, HBD 2, PSA 94.6, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(C(=O)O)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: FYFOJUSNDFLZLR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Binding affinity to canine CCK2 receptor
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 518.61, ALogP 5.17, HBA 5, HBD 2, PSA 119.38, QED 0.52
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1
InChIKey: GXZXQTARIHFJCZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]BH-(Thr,-Nle)-CCK-9 from human CCK1 receptor expressed in COS-7 cells after 60 mins by gamma counting
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 427.46, ALogP 3.85, HBA 3, HBD 4, PSA 111.29, QED 0.36