lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2CCCC2)cc(C)c1C
InChIKey: ASVLYALZPZGNFP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 537.09, ALogP 7.25, HBA 7, HBD 2, PSA 97.23, QED 0.26
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3ncc[nH]3)n2)c1
InChIKey: KXQFUEZAUJWMKS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 237.23, ALogP 0.92, HBA 6, HBD 1, PSA 96.07, QED 0.71
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(F)cc2)cc1
InChIKey: VLGAHHOYYSVFIL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444.55, ALogP 5.8, HBA 3, HBD 1, PSA 45.48, QED 0.52
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc21
InChIKey: YFFMNVDYAYYDMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.83, ALogP 3.09, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): NCCC(=O)OC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: BCNORGDAYVOPGM-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 555.14, ALogP 3.89, HBA 7, HBD 2, PSA 87.9, QED 0.26
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccsc2)c2ccc3c(c2)OCO3)cc1
InChIKey: QUKQPVATDBGMOC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 486.64, ALogP 5.86, HBA 5, HBD 1, PSA 50.8, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(CCC(=O)O)c2)cc1
InChIKey: QFNCTTTZVRYNOQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.62, ALogP 5.68, HBA 4, HBD 2, PSA 82.78, QED 0.4
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3c[nH]cn3)n2)c1
InChIKey: AZCDBALLQITSJX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 237.23, ALogP 0.92, HBA 6, HBD 1, PSA 96.07, QED 0.71
Compound (SMILES): Cc1cccc(-c2cccc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: YKPJFMKSSAJEFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 1171 nM (pChEMBL 5.929999828338623)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Cc1ccc(-c2cccc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: RTQJDRRCUKQDNP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 313.36, ALogP 3.7, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: YVJZNOHNGOFLHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.34, ALogP 3.4, HBA 6, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): O=C1NN=C(c2cnccn2)/C1=C/c1[nH]c2ccccc2c1-c1ccccc1
InChIKey: PCOZNIRSQUKGAF-VBKFSLOCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) with DTT (dithiothreitol)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 365.4, ALogP 3.54, HBA 4, HBD 2, PSA 83.03, QED 0.54
Compound (SMILES): CCN(CC)CCc1c(C)[nH]c(/C=C2\C(=O)NN=C2c2cnccn2)c1C
InChIKey: DBHHGWWEFJEXFX-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) with DTT (dithiothreitol)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.47, ALogP 2.22, HBA 5, HBD 2, PSA 86.27, QED 0.74
Compound (SMILES): c1ccc(-c2nnn(-c3cccc(-c4ccncc4)c3)n2)nc1
InChIKey: CYRRFMWAUYNSJD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 2102 nM (pChEMBL 5.679999828338623)
Descriptors: MW 300.33, ALogP 2.79, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: MGZNSZXDBMFBNG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.33, ALogP 3.14, HBA 7, HBD 0, PSA 82.52, QED 0.57
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: RKEGNNLTPLWIIC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 548.63, ALogP 4.65, HBA 5, HBD 2, PSA 82.27, QED 0.17
Compound (SMILES): Fc1cc(Oc2cccnc2)cc(-n2nnc(-c3ncc[nH]3)n2)c1
InChIKey: BMQJQRMTAWFQIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 323.29, ALogP 2.38, HBA 7, HBD 1, PSA 94.4, QED 0.62
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1
InChIKey: LWOMEPYLSGEMDX-SSEXGKCCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 547.1, ALogP 5.03, HBA 5, HBD 2, PSA 82.27, QED 0.16
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2OCCO2)cc(C)c1C
InChIKey: YHJHKRDSRZWAOT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 541.03, ALogP 5.43, HBA 9, HBD 2, PSA 115.69, QED 0.32
Compound (SMILES): Cc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: XESADNWQZMVYOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 331.35, ALogP 3.84, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Oc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: JAUUJPDJDJMXAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.33, ALogP 3.24, HBA 6, HBD 1, PSA 76.72, QED 0.62
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2CC3CCN2CC3)cc(C)c1C
InChIKey: ICAVEIBLQFGHKG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 578.14, ALogP 6.54, HBA 8, HBD 2, PSA 100.47, QED 0.26
Compound (SMILES): NC(CC(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)c1ccc(Cl)cc1
InChIKey: YTRCBADLIIXIPE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 483.08, ALogP 4.47, HBA 5, HBD 2, PSA 61.6, QED 0.44
Compound (SMILES): O=C([C@@H](Cc1ccc(Cl)cc1)NS(=O)(=O)CC(F)(F)F)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: NKLCOMWMFXMEHP-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 629.17, ALogP 4.48, HBA 6, HBD 2, PSA 81.75, QED 0.29
Compound (SMILES): Fc1cc(-c2ccco2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: MKYQOELRIOKGSG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 307.29, ALogP 3.12, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): Fc1cc(-c2ccncc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: YBZAHQMKDFUBLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 318.31, ALogP 2.93, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cc(C(=O)O)cc([N+](=O)[O-])c2)cc1
InChIKey: YHWLBBANJNPHID-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.57, ALogP 5.26, HBA 6, HBD 2, PSA 125.92, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(C(C2=CN(O)C=CC2)=C2CC3CCC(C2)N3Cc2ccoc2)cc1
InChIKey: TWDRRHBIWWRVDM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 445.56, ALogP 5.1, HBA 5, HBD 2, PSA 68.95, QED 0.65
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: ZJOPBPNTQRUJNM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 478.68, ALogP 6.84, HBA 2, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): Fc1cc(-c2ccccc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: QHXGANMBRYMDOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 317.33, ALogP 3.53, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3nccs3)n2)c1
InChIKey: UUMQZMFEQAZTLV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 254.28, ALogP 1.66, HBA 7, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(F)c2)cc1
InChIKey: XHQKGIVCXDJJCO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 444.55, ALogP 5.8, HBA 3, HBD 1, PSA 45.48, QED 0.52
Compound (SMILES): NCCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: AIHYRVVMMSIZRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.38, ALogP 2.43, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): N#Cc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: WXNPZGFGASAXOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.34, ALogP 3.4, HBA 6, HBD 0, PSA 80.28, QED 0.57
Compound (SMILES): N#Cc1cc(F)cc(-n2nnc(-c3ncc[nH]3)n2)c1
InChIKey: OTDATWKPOXSHJP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 255.22, ALogP 1.06, HBA 6, HBD 1, PSA 96.07, QED 0.74
Compound (SMILES): Cc1c[nH]c(-c2nnn(-c3cc(F)cc(C#N)c3)n2)n1
InChIKey: BKGULEDZLIMLMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 269.24, ALogP 1.37, HBA 6, HBD 1, PSA 96.07, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(C(=O)O)cc2)cc1
InChIKey: GPHDQDZZMRQJIN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 470.57, ALogP 5.36, HBA 4, HBD 2, PSA 82.78, QED 0.49
Compound (SMILES): CCNC(=O)c1ccc(C(C2=CN(OC)C=CC2)=C2CC3CCC(C2)N3Cc2ccoc2)cc1
InChIKey: VLJJAFQROOXFMM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 459.59, ALogP 5.27, HBA 5, HBD 1, PSA 57.95, QED 0.61
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3cscn3)n2)c1
InChIKey: GEZRYKSGXUXPIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 254.28, ALogP 1.66, HBA 7, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): COC(=O)c1cccc(-c2cccc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: ILOOTZLWHQGCRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 357.37, ALogP 3.18, HBA 7, HBD 0, PSA 82.79, QED 0.52
Compound (SMILES): Clc1cccc(-c2cccc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: FBYDXVCYZBKMBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 966 nM (pChEMBL 6.010000228881836)
Descriptors: MW 333.78, ALogP 4.04, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2S/C1=C\c1c[nH]c2c(C(=O)N3CCC(N4CCCCC4)CC3)cccc12
InChIKey: GOYBJLBEWHUBLY-UQQQWYQISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) with DTT (dithiothreitol)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 486.64, ALogP 5.34, HBA 4, HBD 2, PSA 68.44, QED 0.49
Compound (SMILES): Fc1cc(-c2ccccc2Cl)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: CFVIILYNJNMXMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 351.77, ALogP 4.18, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Fc1cc(-c2c(F)cccc2F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: RJKFUGNIAJCTRI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 353.31, ALogP 3.81, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2c(C)cccc2C)cc1
InChIKey: QFLVUJQVAZYXOD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 454.61, ALogP 6.28, HBA 3, HBD 1, PSA 45.48, QED 0.48
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: JRCURRGCAIWUMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.44, ALogP 3.04, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): c1ccc(-c2cc(-c3cccc(-n4nnc(-c5ccccn5)n4)c3)on2)cc1
InChIKey: ZTOMDUONHPIBET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 366.38, ALogP 4.05, HBA 7, HBD 0, PSA 82.52, QED 0.48
Compound (SMILES): c1ccc(-c2nnn(-c3cccc(-c4ccco4)c3)n2)nc1
InChIKey: DVCFQBZXRPQNDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 289.3, ALogP 2.98, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: NDNBZMHADGKSLT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 534.61, ALogP 4.26, HBA 5, HBD 2, PSA 82.27, QED 0.24
Compound (SMILES): COc1ncc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)cn1
InChIKey: RJVKYPKTQHDJII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.33, ALogP 2.33, HBA 8, HBD 0, PSA 91.5, QED 0.56
Compound (SMILES): Fc1cc(-c2cncnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: YPXSPUHODUFBPX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.3, ALogP 2.32, HBA 7, HBD 0, PSA 82.27, QED 0.58
Compound (SMILES): COc1ccc2c(S(=O)(=O)c3ccccc3)cn(CCN(C)C)c2c1
InChIKey: OCODFQSTQZRWLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.46, ALogP 3.04, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncn4)cc3c2OCCC2CCCO2)cc(C)c1C
InChIKey: YWHAKGCRCVPYKM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 533.03, ALogP 6.18, HBA 7, HBD 2, PSA 106.46, QED 0.29
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: YDDBYJVOJBDBES-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 468.07, ALogP 5.02, HBA 4, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1
InChIKey: YKSKLZDPBLSMIO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 557.09, ALogP 5.32, HBA 5, HBD 2, PSA 91.92, QED 0.24
Compound (SMILES): CCNC(=O)c1ccc(C(C#N)=C2CC3CCC(C2)N3Cc2ccoc2)cc1
InChIKey: BKCDCSOAOQZEDS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 375.47, ALogP 4.13, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(N)c2)cc1
InChIKey: CRUVNMBAKCMMJA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 441.58, ALogP 5.24, HBA 4, HBD 2, PSA 71.5, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: SMEALXDSTRDBRR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.63, ALogP 6.11, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(C(=O)O)c2)cc1
InChIKey: ZQXDCSMSMNOIIS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 470.57, ALogP 5.36, HBA 4, HBD 2, PSA 82.78, QED 0.49
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CCO2)cc(C)c1C
InChIKey: VVFSALIHFWRQNS-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 525.03, ALogP 5.85, HBA 8, HBD 2, PSA 106.46, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cnc3ccccc3c2)cc1
InChIKey: TZLCPVVZKIJKFX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.61, ALogP 6.21, HBA 4, HBD 1, PSA 58.37, QED 0.36
Compound (SMILES): NCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: GSOZASAZEKGFMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 300.38, ALogP 2.38, HBA 4, HBD 1, PSA 65.09, QED 0.8
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3cc[nH]n3)n2)c1
InChIKey: IMNRAVFMVRQONJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity towards Metabotropic glutamate receptor was determined by displacing [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 237.23, ALogP 0.92, HBA 6, HBD 1, PSA 96.07, QED 0.71
Compound (SMILES): Clc1ccc(-c2cccc(-n3nnc(-c4ccccn4)n3)c2)cc1
InChIKey: RHXPHVFRQIPISP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 333.78, ALogP 4.04, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(C(Br)=C2CC3CCC(C2)N3Cc2ccoc2)cc1
InChIKey: ZBZQAORTBQOLGF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 429.36, ALogP 4.96, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(N(C)C)cc2)cc1
InChIKey: JDLPDYPXKZNQPV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 469.63, ALogP 5.72, HBA 4, HBD 1, PSA 48.72, QED 0.48
Compound (SMILES): CCCC(CCC)C(=O)NO
InChIKey: ROJGIRXXBBBMPL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 159.23, ALogP 1.71, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CNCCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: SYEDBQQYWDGLOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 314.41, ALogP 2.64, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCN(CC)CCc1c(C)[nH]c(/C=C2\C(=O)NN=C2C2CC2)c1C
InChIKey: WDHJAHXBAARWKL-WJDWOHSUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2(KDR) with DTT (dithiothreitol)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 328.46, ALogP 2.8, HBA 3, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): Fc1cc(-c2cccnc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: XBKXUTXPFVUGDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 318.31, ALogP 2.93, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): CC(=O)c1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: ZUBCBZXHDHERBN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 341.37, ALogP 3.59, HBA 6, HBD 0, PSA 73.56, QED 0.53
Compound (SMILES): Fc1cccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: AYOGHBUPIKZKBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.32, ALogP 3.67, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cncnc2)cc1
InChIKey: RHQTZFHLUARZTD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 428.54, ALogP 4.45, HBA 5, HBD 1, PSA 71.26, QED 0.63
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(CO)c2)cc1
InChIKey: MHLNZUHNQUGTNQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 456.59, ALogP 5.15, HBA 4, HBD 2, PSA 65.71, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccsc2)c2ccc(CO)cc2)cc1
InChIKey: JNOAWYAGILVDHC-SUFPMFEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.65, ALogP 5.62, HBA 4, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cn(CCN(C)C)c3ccccc23)cc1
InChIKey: BPYUMJZGWGZTRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.46, ALogP 3.34, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): COC(=O)c1cccc(-c2cc(F)cc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: KIDVQBGPSXLVGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 375.36, ALogP 3.32, HBA 7, HBD 0, PSA 82.79, QED 0.51
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: XKPQDZHNXRQWHU-RGYJVPHXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 508.67, ALogP 5.16, HBA 4, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): Cc1cnccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: CAQPANKBXGEHAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: NKMZKWSBTUSPRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 357.37, ALogP 3.18, HBA 7, HBD 0, PSA 82.79, QED 0.52
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2cccc(F)c2)c2ccccc21
InChIKey: JOERYDWTJHBWAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 346.43, ALogP 3.17, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CMKXGOWNAITJDS-ILYJJVFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated 3'-end processing
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 1710.07
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)CC)C(N)=O
InChIKey: RREYDYGUWXWOGL-DVHRXLTOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated 3'-end processing
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 3687.51
Compound (SMILES): CC[C@H](C)[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCCCCC(NC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)[C@H](N)[C@@H](C)CC)C(N)=O
InChIKey: RREYDYGUWXWOGL-MALPPBRKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated 3'-end processing
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 3687.51
Compound (SMILES): C=C(C)CCN1C2CCC1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(C(C)=O)c1)C2
InChIKey: BNEJMAVUXISIQN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 456.63, ALogP 6.03, HBA 3, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2c(F)cccc21
InChIKey: WJFNGQUHMDBPKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 346.43, ALogP 3.17, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: SKDVTITYKQZQFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 367.33, ALogP 4.41, HBA 5, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): Fc1cc(-c2ccccc2Oc2ccccc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: DWNLJXJSBWWWOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.42, ALogP 5.32, HBA 6, HBD 0, PSA 65.72, QED 0.39
Compound (SMILES): O=C(C(O)c1ccc(Cl)cc1)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: PNZCHQDVWFMHPK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.04, ALogP 4.12, HBA 5, HBD 2, PSA 55.81, QED 0.49
Compound (SMILES): CC(C)CC(N)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: WVCVQJLLZOVQFP-YPJJGMIRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 596.24, ALogP 4.48, HBA 6, HBD 3, PSA 90.7, QED 0.25
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccncc2)cc1
InChIKey: XUHDCTYFAXOGQE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 427.55, ALogP 5.05, HBA 4, HBD 1, PSA 58.37, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(C#N)c2)cc1
InChIKey: MWISESQRCDFQRU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 451.57, ALogP 5.53, HBA 4, HBD 1, PSA 69.27, QED 0.53
Compound (SMILES): c1ccc(-c2nnn(-c3cccc(Oc4cccnc4)c3)n2)nc1
InChIKey: SXOLJLOTQLZXOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.32, ALogP 2.91, HBA 7, HBD 0, PSA 78.61, QED 0.58
Compound (SMILES): C=C(C)CCN1[C@@H]2CC[C@H]1C/C(=C(/c1ccc(C(=O)NCC)cc1)c1cccc(C(=O)O)c1)C2
InChIKey: BMIKEGHEXVZGMA-XDGQVVELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.6, ALogP 5.53, HBA 3, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCC[C@H]2CCC(=O)N2)cc(C)c1C
InChIKey: XPSOGWHSLSTLJK-QGZVFWFLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor expressed in CHO cells was determined by using [125I]-buserelin as radioligand
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 552.06, ALogP 5.34, HBA 8, HBD 3, PSA 126.33, QED 0.28
Compound (SMILES): C=C(C)CCN1C2CCC1CC(=C(c1ccc(C(=O)NCC)cc1)c1ccco1)C2
InChIKey: LFTSWHQJWILPMC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 404.55, ALogP 5.42, HBA 3, HBD 1, PSA 45.48, QED 0.63
Compound (SMILES): Cc1ncccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: BGQCNQAFGUICMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2cccc(CN)c2)cc1
InChIKey: DFULXWMDDNTBGP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.6, ALogP 5.12, HBA 4, HBD 2, PSA 71.5, QED 0.52
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2\C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c2ccc(C(=O)N(C)C)cc2)cc1
InChIKey: XKPQDZHNXRQWHU-SAQWVXHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.67, ALogP 5.16, HBA 4, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: GRAFEEBFOIOLGS-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125]NDP-MSH from human MC3receptor expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 554.16, ALogP 3.46, HBA 6, HBD 3, PSA 90.7, QED 0.3
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: YQSWIXMDPSMTFT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 504.65, ALogP 5.06, HBA 5, HBD 1, PSA 79.62, QED 0.49
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccoc2)c2ccc(NC(C)=O)cc2)cc1
InChIKey: LIOYNOOYVXTCGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 483.61, ALogP 5.62, HBA 4, HBD 2, PSA 74.58, QED 0.46
Compound (SMILES): CCOc1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: QYDUEZJXOJGOIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 343.39, ALogP 3.79, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): Fc1ccc(F)c(-c2cccc(-n3nnc(-c4ccccn4)n3)c2)c1
InChIKey: OEQNQVYFEFZJEX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.32, ALogP 3.67, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2ccc(F)cc21
InChIKey: CTCLQOSVYZEXJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 346.43, ALogP 3.17, HBA 4, HBD 0, PSA 42.31, QED 0.71
Compound (SMILES): CN(C)CCn1cc(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc21
InChIKey: OEZKWQLOWHLJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 362.88, ALogP 3.69, HBA 4, HBD 0, PSA 42.31, QED 0.69
Compound (SMILES): Cc1cccnc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: HKMADWWVHXTYHL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay using glutamate (10 uM) as agonist
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 332.34, ALogP 3.23, HBA 6, HBD 0, PSA 69.38, QED 0.58
Compound (SMILES): C=C(C)CCN1[C@@H]2CC[C@H]1C/C(=C(\c1ccc(C(=O)NCC)cc1)c1cccc(C(C)=O)c1)C2
InChIKey: BNEJMAVUXISIQN-NTKQFJOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity against mu opioid receptor in mouse hot plate test
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 456.63, ALogP 6.03, HBA 3, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): Fc1cc(-c2ccccc2-c2ccccc2)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: SNZTVJGFDRVAJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.43, ALogP 5.2, HBA 5, HBD 0, PSA 56.49, QED 0.42
Compound (SMILES): CCc1ccccc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: LWNCQFKIWULIRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.38, ALogP 4.09, HBA 5, HBD 0, PSA 56.49, QED 0.56
Compound (SMILES): Clc1ccccc1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: NJZMJEBXGAEZRS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.78, ALogP 4.04, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Fc1cccc(F)c1-c1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: CDYWYBPJJSBVOC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro antagonistic activity against Metabotropic glutamate receptor 5 in [Ca2+] flux assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.32, ALogP 3.67, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): Cc1c(S(=O)(=O)c2ccccc2)c2ccccc2n1CCN(C)C
InChIKey: RIFXMYBRJYQMTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor transfected in HeLa cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 342.46, ALogP 3.34, HBA 4, HBD 0, PSA 42.31, QED 0.71