lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DPUDSUKLVWJOHF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 526.4, ALogP 7.01, HBA 4, HBD 1, PSA 49.5, QED 0.35
Compound (SMILES): C[N+](C)([O-])c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12
InChIKey: AKXCOQICNDOOTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in 1321N1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.58, HBA 7, HBD 0, PSA 74.08, QED 0.52
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3cccc(F)c3)nc2O)CC1
InChIKey: ZLYGRQKWDPUJEL-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 620.61, ALogP 5.51, HBA 6, HBD 2, PSA 103.06, QED 0.29
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NC3CCC(C)(C)CC3)C2)C1
InChIKey: PUSSNOHHCKDXMM-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 576.73, ALogP 6.33, HBA 4, HBD 1, PSA 55.89, QED 0.45
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(CC)(C(=O)OC)c1ccccc1
InChIKey: PDENOBIOQDVWAN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 497.86, ALogP 5.96, HBA 4, HBD 1, PSA 49.77, QED 0.38
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N5CCCCC5)C4)C3)cc2)cc1
InChIKey: CIPAOWLQTIPSII-WUFINQPMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.68, ALogP 4.74, HBA 3, HBD 0, PSA 47.1, QED 0.61
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2ccnc2O)CC1
InChIKey: YVBCJVRZDRSRKK-QFIPXVFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 526.52, ALogP 3.71, HBA 6, HBD 2, PSA 103.06, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NS(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: PXBYYUCAEWRQSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.64, ALogP 6.24, HBA 4, HBD 2, PSA 88.16, QED 0.32
Compound (SMILES): CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: IHLPNVVXUCBVBS-GMAHTHKFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 529.6, ALogP 5.09, HBA 6, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: PJMGUOBHINXUAY-PKTZIBPZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 529.6, ALogP 4.95, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: ZCIPBCBYSLHGOA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.56, ALogP 3.35, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): Cn1c(Br)c(C#N)c(-c2ccc(-c3ccccc3)cc2)c1C(=O)O
InChIKey: GBUJJYBSRJRTJJ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 1689 nM (pChEMBL 5.769999980926514)
Descriptors: MW 381.23, ALogP 4.69, HBA 3, HBD 1, PSA 66.02, QED 0.72
Compound (SMILES): CCC(=O)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(C)c(C)c1
InChIKey: GBYGZYDTFFMMED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 4.27, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CN(C)Cc1cnc2c(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cccc2c1
InChIKey: CBKMKLAHBXYTHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 460.99, ALogP 5.44, HBA 6, HBD 0, PSA 51.02, QED 0.35
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: IYAIXFTUGYGMST-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 522.76, ALogP 5.62, HBA 4, HBD 1, PSA 55.89, QED 0.55
Compound (SMILES): COc1cccc(-c2cn(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c(O)n2)c1
InChIKey: VFSPDTHUIIZSFQ-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 632.64, ALogP 5.38, HBA 7, HBD 2, PSA 112.29, QED 0.3
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccc(F)cc3)nc2O)CC1
InChIKey: KBKOAPIGELJVLI-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 620.61, ALogP 5.51, HBA 6, HBD 2, PSA 103.06, QED 0.29
Compound (SMILES): Cc1ccc(-c2cn(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c(O)n2)cc1
InChIKey: TVKGGZQHIITATF-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 616.64, ALogP 5.68, HBA 6, HBD 2, PSA 103.06, QED 0.3
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(C(=O)N(C)C)c1ccccc1
InChIKey: OYDVTUOOJHLOCO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.43, ALogP 4.83, HBA 3, HBD 1, PSA 43.78, QED 0.63
Compound (SMILES): COC(=O)C1(c2ccccc2)CCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AVLKVXRYNFBRCI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.38, ALogP 4.67, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N5CCOCC5)C4)C3)cc2)cc1
InChIKey: JWONWPTUHWWFID-RRPNLBNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.65, ALogP 3.59, HBA 4, HBD 0, PSA 56.33, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3N)cc2)cc1
InChIKey: UMOOHVJAQIOYPE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.45, ALogP 4.88, HBA 3, HBD 2, PSA 68.01, QED 0.71
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: SOIPFVFRBJCCLH-UWJYYQICSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 495.5, ALogP 3.58, HBA 6, HBD 2, PSA 89.13, QED 0.55
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)O[C@@H](CC(C)(C)C)C(=O)N1CCOCC1
InChIKey: VVPSHHIMDSUHCQ-YJBOKZPZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 475.51, ALogP 3.78, HBA 6, HBD 2, PSA 89.13, QED 0.6
Compound (SMILES): O=C(O)CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: IRTMVJNCMPHILQ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 254.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 377.49, ALogP 2.11, HBA 3, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): O=C(O)CCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: LQEIDTKXJQSMDP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.51, ALogP 2.5, HBA 3, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC(=O)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(C)c(C)c1
InChIKey: GGQLFJONUYDABC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.5, ALogP 3.88, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Oc2ccccc2)cc1C
InChIKey: QAGQATKSRHKVBL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.57, ALogP 5.53, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): Cc1cccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)c1
InChIKey: DLYZTARPCXSNNB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.55, ALogP 5.4, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CCN(CC)Cc1cnc2c(Cn3cnc4cc(-c5ccc(Cl)cc5)sc4c3=O)cccc2c1
InChIKey: GNMGUQXSPWNRIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 25210 nM (pChEMBL 4.599999904632568)
Descriptors: MW 489.04, ALogP 6.22, HBA 6, HBD 0, PSA 51.02, QED 0.27
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1Cc1cccc2cc(CN3CCCC3)cnc12
InChIKey: GIAQPLBOFJKHSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.03, ALogP 5.97, HBA 6, HBD 0, PSA 51.02, QED 0.31
Compound (SMILES): COC(=O)C1(c2ccccc2)CCCCN1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: HFFCHXHRFPTTEV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.4, ALogP 5.06, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): CCN(CC(O)c1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: AQQQQVJBCMSSHB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2Cl)cc1
InChIKey: YOMNEKGAHNVLSW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.76, ALogP 5.67, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CCCNc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: XGJOAVFBZXEYLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 387.53, ALogP 6.12, HBA 3, HBD 2, PSA 54.02, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NC3CCCC3)cc2)cc1
InChIKey: BLSWNJAPQMAPOE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.57, ALogP 6.65, HBA 3, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): C[C@@H](CN1c2ccc(F)cc2CC1(C)C)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: GMITXZKKLJUEMR-CYFREDJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 489.63, ALogP 4.28, HBA 5, HBD 1, PSA 71.11, QED 0.62
Compound (SMILES): O=C(NCC1CCN(C(=O)C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: YBQCODYUHNADGA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 387.45, ALogP 3.06, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: MRSNTCWKEBKGNJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 395.55, ALogP 3.81, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccccc2C(=O)O)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: LTBCFIMWJZFHPT-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 161.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 425.53, ALogP 3.26, HBA 3, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): O=C(NC1CCN(C(=O)c2cccc(C(=O)O)c2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: CLOXGPRROIYAAA-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 425.53, ALogP 3.26, HBA 3, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): Cc1ccc(Sc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: ZJUCJJGRDRDRFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.7, ALogP 5.85, HBA 4, HBD 2, PSA 61.44, QED 0.37
Compound (SMILES): Cc1ccc(Nc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)CCc2ccccc2)cc1C
InChIKey: OATVXMWRDWUMLV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.64, ALogP 5.44, HBA 4, HBD 3, PSA 73.47, QED 0.36
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccc2)cc1C
InChIKey: AENNLOUNPCFAFV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.59, ALogP 5.57, HBA 4, HBD 3, PSA 82.7, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)N(C)c2ccccc2)cc1C
InChIKey: LDTSYWQDZCFPED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.62, ALogP 5.59, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)cc1
InChIKey: ZYJQVJKEBFTNEB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.55, ALogP 5.4, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): O=c1c2sc(-c3ccc(Cl)cc3)cc2ncn1Cc1cccc2cc(CN3CCC(O)CC3)cnc12
InChIKey: DOSLTOINSAMWEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.05, ALogP 5.33, HBA 7, HBD 1, PSA 71.25, QED 0.34
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(CO)c1ccccc1
InChIKey: QSPAMLVMIBGBJK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.35, ALogP 4.56, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(CO)c1ccccc1
InChIKey: QTIICHXFYACDHK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.8, ALogP 5.21, HBA 3, HBD 2, PSA 43.7, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3F)cc2)cc1
InChIKey: UGXJWTXKLFUPOE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 348.42, ALogP 5.44, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CC(=O)Nc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: UXMOTQQBJYIIBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.48, ALogP 5.26, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NO)cc2)cc1
InChIKey: RLEAUROACDNWHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.45, ALogP 5.1, HBA 4, HBD 3, PSA 74.25, QED 0.57
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: WHBDOPKKFKNZRI-XCZPVHLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 591.67, ALogP 5.92, HBA 6, HBD 2, PSA 89.13, QED 0.32
Compound (SMILES): O=C(NC1CCNCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: NWWZZPCDHOXVSZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 277.41, ALogP 2.01, HBA 2, HBD 3, PSA 53.16, QED 0.72
Compound (SMILES): CCN1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: SMBXAXBAAIGIAK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 305.47, ALogP 2.74, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CCCN1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: OYDLKUZQSIKGSE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 319.49, ALogP 3.13, HBA 2, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCC1
InChIKey: APMDVWNRFWPHLV-MBSDFSHPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 459.61, ALogP 4.61, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccccn2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: GERRKEBMNXKXPB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 396.54, ALogP 3.2, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): O=C(NCC1CCN(C(=O)c2cccnc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: XGGCLKGRIOZBMC-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 396.54, ALogP 3.2, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc2ccccc2c1
InChIKey: JLXHGFWAMLYKBM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 507.63, ALogP 6.03, HBA 4, HBD 2, PSA 70.67, QED 0.28
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2ccccn2)cc1C
InChIKey: XPNIAZZIDVYNBI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.58, ALogP 4.96, HBA 5, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O
InChIKey: SCZVLDHREVKTSH-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of MRP2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Nc2cccc(F)c2)ccc1F
InChIKey: SUXUDRZHKMVXQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 494.54, ALogP 5.54, HBA 4, HBD 3, PSA 82.7, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cnc3c(Cn4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)cccc3c2)CC1
InChIKey: BQQLDSTUSYLRGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.14, ALogP 4.45, HBA 8, HBD 0, PSA 88.4, QED 0.3
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC(C)C)C4)C3)s2)cc1
InChIKey: VDFNZCNVABZJBB-YADHBBJMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 468.67, ALogP 4.32, HBA 4, HBD 1, PSA 55.89, QED 0.69
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC(C)C)C4)C3)cc2)cc1
InChIKey: NPGGOUFGMBNMGS-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 462.64, ALogP 4.25, HBA 3, HBD 1, PSA 55.89, QED 0.7
Compound (SMILES): CCCOc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: RCDGKLYCGKGHEF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.51, ALogP 6.09, HBA 3, HBD 1, PSA 51.22, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3C#N)cc2)cc1
InChIKey: LVPDLMHLHMXBST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.44, ALogP 5.17, HBA 3, HBD 1, PSA 65.78, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3NS(C)(=O)=O)cc2)cc1
InChIKey: OYCQUYAYRQQCMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.54, ALogP 4.67, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): CN(c1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1)S(C)(=O)=O
InChIKey: HRBRCSKTQVXFPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.57, ALogP 4.69, HBA 4, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): CCCCN1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: FTNAVCVMGWLLJE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.52, ALogP 3.52, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SZCGIFNKYJVHTL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydroxylase by kinetic fluorescent assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 367.54, ALogP 3.92, HBA 2, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCC1
InChIKey: RICDSBLCNIHBIZ-CYFREDJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 473.63, ALogP 5, HBA 4, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCCCC1
InChIKey: PWHMHYABVVSVNQ-CPJSRVTESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 487.66, ALogP 5.39, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=C(NCC1CCN(C(=O)c2ccncc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: ZEFJJQVLJWSOFH-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 396.54, ALogP 3.2, HBA 3, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): COC(=O)CCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: QHDSXIUQMDHLCI-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.51, ALogP 2.2, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)/C=C/c2ccccc2)cc1C
InChIKey: NERZZHAUEVWREN-RVDMUPIBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 483.61, ALogP 5.57, HBA 4, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2c(C#N)c(CC)n(C)c2C(=O)O)cc1
InChIKey: RRTZAZILIGMFDG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 374.44, ALogP 4.89, HBA 4, HBD 1, PSA 75.25, QED 0.67
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(F)c(F)c1
InChIKey: OBHFOTLCPRPWNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 498.51, ALogP 5.37, HBA 4, HBD 3, PSA 82.7, QED 0.39
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(C(=O)NCCN2CCCC2)ccc1Oc1cccc(F)c1
InChIKey: QXGAUBMIKBEJAL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.52, ALogP 5.23, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4cncc(N(C)C)c43)c2=O)cc1F
InChIKey: BFSQSXYELOIUJW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in 1321N1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 3.51, HBA 6, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)N(C)C)c1ccccc1
InChIKey: JFQRHNPSAQDYTO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.41, ALogP 4.65, HBA 3, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCC5CCOCC5)C4)C3)s2)cc1
InChIKey: CMZKDCBTHAAMJQ-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 524.73, ALogP 4.33, HBA 5, HBD 1, PSA 65.12, QED 0.59
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCO)C4)C3)cc2)cc1
InChIKey: OCHVLEMQSDNOOG-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 464.61, ALogP 2.84, HBA 4, HBD 2, PSA 76.12, QED 0.66
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)NC)c1ccccc1
InChIKey: VYMLRIABXQHHAB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 478.43, ALogP 4.33, HBA 4, HBD 2, PSA 61.8, QED 0.53
Compound (SMILES): C[n+]1ccccc1C=NO
InChIKey: JBKPUQTUERUYQE-UHFFFAOYSA-O
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CC(=O)O)cc1)c1ccccc1
InChIKey: NIFOQZBOAOCXKN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.93, ALogP 6.93, HBA 4, HBD 2, PSA 70, QED 0.26
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCSCC1
InChIKey: GTULEBHQFAVTAZ-CYFREDJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 505.7, ALogP 4.95, HBA 5, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCS(=O)(=O)CC1
InChIKey: ZRSFBDGSGFINTI-CYFREDJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 537.7, ALogP 3.63, HBA 6, HBD 1, PSA 96.02, QED 0.57
Compound (SMILES): COC(=O)CCCC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIKey: AWXWKJFTKSEYNE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 405.54, ALogP 2.59, HBA 4, HBD 2, PSA 87.74, QED 0.67
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1C
InChIKey: OEBDOFXKWLNXSK-RRPNLBNLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 497.64, ALogP 5.66, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3SC)cc2)c(C(=O)O)n1C
InChIKey: BFVMMSQKTYYTMS-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 376.48, ALogP 5.21, HBA 4, HBD 1, PSA 66.02, QED 0.62
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccc(F)cc3)cc2)c(C(=O)O)n1C
InChIKey: QZYOGWGIQJFWQU-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 2947 nM (pChEMBL 5.53000020980835)
Descriptors: MW 348.38, ALogP 4.63, HBA 3, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)N1CCCCC1)c1ccccc1
InChIKey: WNWFTAJJMGMWDJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 488.47, ALogP 5.58, HBA 3, HBD 1, PSA 43.78, QED 0.54
Compound (SMILES): CN(C)c1ccnc2sc3c(=O)n(N4CCCCCC4)cnc3c12
InChIKey: GYWGXEGOXODOQU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 expressed in 1321N1 cells assessed as effect on L-glutamate-induced calcium mobilization
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 343.46, ALogP 2.58, HBA 7, HBD 0, PSA 54.26, QED 0.72
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)C5CCOCC5)C4)C3)s2)cc1
InChIKey: XJRFMPNQRSQOOQ-RPBOFIJWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 524.73, ALogP 4.43, HBA 5, HBD 0, PSA 56.33, QED 0.56
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](N(C)C)C4)C3)s2)cc1
InChIKey: RSDHWPCDLAICEZ-RTWAWAEBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.64, ALogP 3.88, HBA 4, HBD 0, PSA 47.1, QED 0.69
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(COCC(=O)N(C)C)c1ccccc1
InChIKey: HSXPHPZTVBAFKE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.46, ALogP 4.67, HBA 4, HBD 1, PSA 53.01, QED 0.52
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(C(=O)OC)cc1)c1ccccc1
InChIKey: QGRQWRDAMFVQJV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 575.93, ALogP 7.09, HBA 5, HBD 1, PSA 59, QED 0.22
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)C(COc1ccc(CCC(=O)O)cc1)c1ccccc1
InChIKey: FJTZZSUSVZOHJU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 589.96, ALogP 7.32, HBA 4, HBD 2, PSA 70, QED 0.23
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: UHWUDNGZHRLVOI-MBSDFSHPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.58, ALogP 3.5, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): O=C(NCCN1CCc2cc(F)ccc21)O[C@@H](CC1CCCCC1)C(=O)N1CCOCC1
InChIKey: GDNNTWIIBVVEBQ-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.55, ALogP 3.11, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): CC(=O)N1CCN(C(=O)[C@H](CC2CCCCC2)OC(=O)N[C@@H](C)CN2CC(C)(C)c3cc(F)ccc32)CC1
InChIKey: XIEFYDOZNUXQSB-FNZWTVRRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.69, ALogP 4.07, HBA 5, HBD 1, PSA 82.19, QED 0.57
Compound (SMILES): O=C(NC1CCN(C(=O)C(F)(F)F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: SZMZZNRRWJYDIB-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition Assay: Inhibition assay of human soluble epoxide hydrolases.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 373.42, ALogP 2.81, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)Cc2ccccc2)cc1C
InChIKey: DWQLOSQJDHUBFO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of [125I]MCH binding to human MCHR1 expressed in HEK293 cells by HT-SPA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 471.6, ALogP 5.1, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3cccc(F)c3)cc2)c(C(=O)O)n1C
InChIKey: BSLZSHYFNKRGBD-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 348.38, ALogP 4.63, HBA 3, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): CCc1c(C#N)c(-c2ccc(-c3ccccc3F)cc2)c(C(=O)O)n1C
InChIKey: ONOQSBGHIPAOLO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as change in intracellular calcium ion concentration in presence of glutamate by FLIPR assay
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 348.38, ALogP 4.63, HBA 3, HBD 1, PSA 66.02, QED 0.75
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C(=O)N1CCOCC1)c1ccccc1
InChIKey: CWFLKUZQTTZOMJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 490.44, ALogP 4.43, HBA 4, HBD 1, PSA 53.01, QED 0.61
Compound (SMILES): CCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C(C)(C(=O)OC)c1ccccc1
InChIKey: GXMQHNQBWIJYMO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.39, ALogP 4.91, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): COc1ccc(-c2cn(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c(O)n2)cc1
InChIKey: RZCZMHLYARTHBR-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 632.64, ALogP 5.38, HBA 7, HBD 2, PSA 112.29, QED 0.3
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: GKEKPKLHTCVFPU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 330.43, ALogP 5.43, HBA 2, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ncccc3C)cc2)cc1
InChIKey: NXTZOLLFVRMMIU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 318.38, ALogP 4.32, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccc(OC(F)(F)F)cc3)nc2O)CC1
InChIKey: WLAPVVOVXLVYDS-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 686.61, ALogP 6.27, HBA 7, HBD 2, PSA 112.29, QED 0.23
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccc(OC(F)F)cc3)nc2O)CC1
InChIKey: GXUGBCNOHATAEU-NDEPHWFRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 668.62, ALogP 5.98, HBA 7, HBD 2, PSA 112.29, QED 0.24
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(-c3ccccn3)nc2O)CC1
InChIKey: GLDCZEIFTKNZAP-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 603.61, ALogP 4.77, HBA 7, HBD 2, PSA 115.95, QED 0.34
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2cc(Cc3ccccc3)nc2O)CC1
InChIKey: VTFMXSXRVJOFLQ-LJAQVGFWSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 616.64, ALogP 5.3, HBA 6, HBD 2, PSA 103.06, QED 0.31
Compound (SMILES): COC(=O)c1cn(C2CCN(C(=O)N[C@@H]3N=C(c4ccccc4)c4ccccc4N(CC(F)(F)F)C3=O)CC2)c(O)n1
InChIKey: KIHXEVMTNVOLQM-QHCPKHFHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 584.56, ALogP 3.49, HBA 8, HBD 2, PSA 129.36, QED 0.44
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2nc(-c3ccccc3)nc2O)CC1
InChIKey: SAPYIDWHUPVUPO-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 603.61, ALogP 4.77, HBA 7, HBD 2, PSA 115.95, QED 0.34
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3c4ccccc4ccc32)CC1
InChIKey: LEWJHLVBGYAYCA-PMERELPUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 626.64, ALogP 6.01, HBA 6, HBD 2, PSA 103.06, QED 0.26
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2CC(c3ccccc3)NC2=O)CC1
InChIKey: UUIQYQXDPFNCKH-NMXAJACMSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 604.63, ALogP 4.7, HBA 4, HBD 2, PSA 97.35, QED 0.44