lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3c(C)c(-c4c(C)cccc4C)c(=O)n(C)c3n2)cc1
InChIKey: SCXAQLWEFWQGGR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 485.63, ALogP 5.38, HBA 7, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4cnccn4)c(OC)cc23)c1
InChIKey: BVRWMJWJXOABNQ-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.34, ALogP 6.13, HBA 7, HBD 1, PSA 92.95, QED 0.36
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: FKOFOMROEAHSQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.76, ALogP 7.63, HBA 2, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2Cl)c(=O)n(C)c2nc(Nc3ccccc3)ncc12
InChIKey: KLVWKXUEBJTGFR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 376.85, ALogP 4.7, HBA 5, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3ccc(C#Cc4cccnc4)cc23)cc(OC)c1OC
InChIKey: LHQRFZAHLAINLJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 436.47, ALogP 4.67, HBA 7, HBD 1, PSA 89.29, QED 0.45
Compound (SMILES): CN(C)c1nc(NCC2CCC(CNC(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: KENQBAJESGJICP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 580.45, ALogP 6.01, HBA 6, HBD 2, PSA 79.38, QED 0.34
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)c(OC)cc23)c1
InChIKey: LSUDEGUSHGUBCE-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 442.91, ALogP 6.09, HBA 6, HBD 1, PSA 80.06, QED 0.39
Compound (SMILES): CCCCCCNC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: ANQSRDBEIISAMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.82, ALogP 7.69, HBA 2, HBD 1, PSA 41.99, QED 0.35
Compound (SMILES): O=C(Nc1ccc(OCc2cc(F)cc(F)c2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: MXLKWPNPHPHNAA-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 552.62, ALogP 4.12, HBA 5, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3c(C)c(-c4ccccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: XPRLKGXPWFZGHU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 492.02, ALogP 5.42, HBA 7, HBD 1, PSA 72.28, QED 0.34
Compound (SMILES): COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4cnccn4)ccc23)c1
InChIKey: AKSNSOUQMPFTQX-DUXPYHPUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 448.31, ALogP 6.13, HBA 6, HBD 1, PSA 83.72, QED 0.4
Compound (SMILES): N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: XQQYSNIMBGWIEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 501.75, ALogP 8.1, HBA 3, HBD 0, PSA 45.91, QED 0.28
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: LDCMGLYXOOMRFQ-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 588.45, ALogP 5.06, HBA 7, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): COc1cc(Cl)c(Cl)c(Nc2c(C#N)cnc3cc(/C=C/c4ncc[nH]4)ccc23)c1
InChIKey: MDSIWJSHFYGHPW-HWKANZROSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 436.3, ALogP 6.06, HBA 5, HBD 2, PSA 86.62, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: MLZSFBBPARUGFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.78, ALogP 7.31, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1/C=C/c1ccncc1
InChIKey: KQDCXMIBORNZKK-AATRIKPKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 468.51, ALogP 5.45, HBA 8, HBD 1, PSA 98.52, QED 0.36
Compound (SMILES): CCCC(CCC)NC(=O)c1ccc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: JUXNYUMIWDBKRN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 475.85, ALogP 8.07, HBA 2, HBD 1, PSA 41.99, QED 0.36
Compound (SMILES): Cc1cccc(C)c1-c1c(C)c2cnc(Nc3ccccc3)nc2n(C)c1=O
InChIKey: JQROFTYKPOEECE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of checkpoint kinase Wee1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.46, ALogP 4.66, HBA 5, HBD 1, PSA 59.81, QED 0.57
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5C)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HVVIGJWBRVNGNX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: MTTFKOZHQXOLAS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(F)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HLXHEVMIMZKUPG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(C(F)(F)F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: KMXQQWMQGPWGFW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(F)c2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: CKNCGPICNNNDLB-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.61, ALogP 4.19, HBA 5, HBD 3, PSA 91.93, QED 0.33
Compound (SMILES): O=C(Nc1ccc(OCc2cccc(Cl)c2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: FGVLMFXEISDVJN-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 551.09, ALogP 4.49, HBA 5, HBD 3, PSA 91.93, QED 0.29
Compound (SMILES): O=C(Nc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: QZYNTEFNIPJEJW-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 584.64, ALogP 4.86, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: QZYNTEFNIPJEJW-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 584.64, ALogP 4.86, HBA 5, HBD 3, PSA 91.93, QED 0.26
Compound (SMILES): COc1cc(COc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc(OC)c1
InChIKey: MVZSJESUZFQKNE-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.69, ALogP 3.85, HBA 7, HBD 3, PSA 110.39, QED 0.25
Compound (SMILES): CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1cccc(Oc2cccc(F)c2)c1
InChIKey: FENAWYROLNYVEY-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.63, ALogP 4.21, HBA 5, HBD 2, PSA 83.14, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Sc2ccc(F)cc2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: OLDAFLYMLSMZEP-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 536.67, ALogP 4.55, HBA 5, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): CCc1ccc(Oc2ccc(NC(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: TWQDEORCSVPDAX-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 530.67, ALogP 4.61, HBA 5, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: ULQHNTFKCVNMTK-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 558.72, ALogP 5.35, HBA 5, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(OC)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: QILHXEYZDONICH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): O=C(O)[C@H](c1ccccc1)N1C(=O)c2cc(I)ccc2NC(=O)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIKey: OUJPKXOGQQVHGA-PMACEKPBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity between MDM2 and p53 protein in fluorescence peptide assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 580.3, ALogP 5.27, HBA 3, HBD 2, PSA 86.71, QED 0.41
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(F)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LKWRGPUPPVWOTK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): COc1cc(COc2ccc(NC(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc(OC)c1
InChIKey: MVZSJESUZFQKNE-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 576.69, ALogP 3.85, HBA 7, HBD 3, PSA 110.39, QED 0.25
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(C)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RAYVCIZUKXEHDM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki > 6666 nM (pChEMBL 5.176000118255615)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5OC)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: JNJWKLSCJORTLT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5Cl)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: XCOCGDNIRZYJDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1cccc(Oc2ccccc2)c1
InChIKey: CUBBKVSXLZRWPC-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 516.64, ALogP 4.07, HBA 5, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(C#N)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LHHFHCIWESVLMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 511.54, ALogP 3.87, HBA 10, HBD 1, PSA 144.62, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(F)c2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: CKNCGPICNNNDLB-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 520.61, ALogP 4.19, HBA 5, HBD 3, PSA 91.93, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(OC)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: PDRZVSZGCJACJG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CC(C)c1ccc(Oc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: AKCNXMUAPPMEEU-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 544.7, ALogP 5.17, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3cccc(-c4ccccc4)c3)cc12
InChIKey: DHWDCLQBTXPAJC-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 508.06, ALogP 8.64, HBA 2, HBD 1, PSA 42.23, QED 0.24
Compound (SMILES): COc1ccc(Oc2ccc(NC(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: PHYXOBLODUURFV-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 532.64, ALogP 4.06, HBA 6, HBD 3, PSA 101.16, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5C(F)(F)F)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RZLNRVRBNKCEQR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: YLCHRHZVTDEYNX-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 570.61, ALogP 5.07, HBA 5, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(Cl)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: UIFULPIWDUCSCB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CN(C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1cccc(Oc2ccccc2)c1
InChIKey: CUBBKVSXLZRWPC-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 516.64, ALogP 4.07, HBA 5, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(C)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: OIOHCERAXJETSD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5Cl)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: AJJCTKMXFBGKIW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5C)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: IYTGEKISEKLURT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: SILRXFHWSPZKLR-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.61, ALogP 4.19, HBA 5, HBD 3, PSA 91.93, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5cccc(C(F)(F)F)c5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: RRCWLVRYHSAAPF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: YLCHRHZVTDEYNX-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 570.61, ALogP 5.07, HBA 5, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: MNVMBZDUYLRNPC-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 586.61, ALogP 4.95, HBA 6, HBD 3, PSA 101.16, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: MNVMBZDUYLRNPC-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 586.61, ALogP 4.95, HBA 6, HBD 3, PSA 101.16, QED 0.26
Compound (SMILES): O=C(O)[C@H]1Cc2ccccc2CC1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YMPRSEQZGBKKAZ-HMTLIYDFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for human Matrix metalloprotease-3
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 392.48, ALogP 4, HBA 3, HBD 1, PSA 71.44, QED 0.73
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccc(Cl)cc5)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: XBJKJDCZGZYYHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1ccc(Oc2ccccc2)cc1
InChIKey: ANXVEUKNBZKYSA-NDEPHWFRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 516.64, ALogP 4.07, HBA 5, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5OC)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: FAJOBWITFHEMMP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 516.56, ALogP 4.01, HBA 10, HBD 1, PSA 130.06, QED 0.29
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(Cl)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: NPHDEJSDZKQEKG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for adenosine A2a receptor by using as [3H]ZM-241385 (2 nM) radioligand in membranes from HEK-A2A cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CC(C)c1ccc(Oc2ccc(NC(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: AKCNXMUAPPMEEU-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 544.7, ALogP 5.17, HBA 5, HBD 3, PSA 91.93, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(C)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: SNXVHAJTDNCSPB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 500.56, ALogP 4.31, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: SILRXFHWSPZKLR-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 310 nM (pChEMBL 6.508999824523926)
Descriptors: MW 520.61, ALogP 4.19, HBA 5, HBD 3, PSA 91.93, QED 0.33
Compound (SMILES): CN(C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1cccc(Oc2cccc(F)c2)c1
InChIKey: FENAWYROLNYVEY-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 534.63, ALogP 4.21, HBA 5, HBD 2, PSA 83.14, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4nc(-c5ccccc5F)no4)cc3)[nH]c2n(CCC)c1=O
InChIKey: IHLGTHQZIHOELI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): CN(C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)c1ccc(Oc2ccccc2)cc1
InChIKey: ANXVEUKNBZKYSA-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 516.64, ALogP 4.07, HBA 5, HBD 2, PSA 83.14, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Sc2ccc(F)cc2)cc1)N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: OLDAFLYMLSMZEP-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 536.67, ALogP 4.55, HBA 5, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): CCc1ccc(Oc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: TWQDEORCSVPDAX-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 530.67, ALogP 4.61, HBA 5, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)N[C@@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)cc2)cc1
InChIKey: ULQHNTFKCVNMTK-PMERELPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for human tachykinin receptor 2 was measured by using [125I]NKA as radio ligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 558.72, ALogP 5.35, HBA 5, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): Cc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(-c3ccc(-c4ccccc4)cc3)cc12
InChIKey: LSRCKLCZCMWKGS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 508.06, ALogP 8.64, HBA 2, HBD 1, PSA 42.23, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(C(F)(F)F)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: NANDHAUMIKXADP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for adenosine A1 receptor by using as [3H]CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): COc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: VWKLNUPRXXIKKE-WMZOPIPTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 315.44, ALogP 3.52, HBA 4, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: YLQFFYJKBKUKLF-WMZOPIPTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from human DAT receptor expressed in canine kidney cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 299.44, ALogP 3.82, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CC(C)Cc1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O
InChIKey: RPSREAHMBSYUSD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 533.68, ALogP 6.61, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C(F)(F)F)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: SEEWEGGTAWVJKR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 554.53, ALogP 5.02, HBA 9, HBD 1, PSA 120.83, QED 0.27
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: DEEQOLBYTQLJHH-MENCHSDRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory concentration against Opioid receptor delta 1 was measured using mouse vas deferens assay
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1126.33
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NCCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YHWMMBKGEDGQFW-LEPIMFGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory concentration against Opioid receptor mu 1 was measured using guinea pig ileum assay
Measurement: IC50 = 3544 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1154.38
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NCCCCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PTNZYBYAQZNTHY-GHMUVQADSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory concentration against Opioid receptor delta 1 was measured using mouse vas deferens assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1182.43
Compound (SMILES): O=C(O)C(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1cccc(I)c1
InChIKey: QHTQZPBBQSXYLJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity between MDM2 and p53 protein in fluorescence peptide assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 539.29, ALogP 5.78, HBA 2, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: ACBRNVRYVJLTKA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 520.98, ALogP 4.66, HBA 9, HBD 1, PSA 120.83, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(C#N)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: HOUSHONDWSCQEU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 511.54, ALogP 3.87, HBA 10, HBD 1, PSA 144.62, QED 0.31
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YYNCXEIEPLRPCR-DZUOILHNSA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 586.69, ALogP 1.88, HBA 7, HBD 4, PSA 151.06, QED 0.24
Compound (SMILES): NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JZSLBNUKUIAYPN-LJWNLINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory concentration against Opioid receptor mu 1 was measured using guinea pig ileum assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 586.69, ALogP 0.7, HBA 7, HBD 6, PSA 179.88, QED 0.1
Compound (SMILES): COc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)cc1F
InChIKey: AYJUEFQDQIHKLP-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 556.08, ALogP 8.79, HBA 3, HBD 1, PSA 51.46, QED 0.21
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-OALUTQOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccccc5F)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: WEHIFBIGHCEEOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N(C(=O)/C=C/c1ccccc1)[C@H](C(N)=O)c1ccc(Cl)cc1
InChIKey: YGZKZLOWLJRGSJ-YFULZTQESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity between MDM2 and p53 protein in fluorescence peptide assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 453.37, ALogP 5.82, HBA 2, HBD 1, PSA 63.4, QED 0.46
Compound (SMILES): Cn1nnc(-c2ccc3nc(-c4ccc(CN5CCC(n6c(O)nc7ccccc76)CC5)cc4)c(-c4ccccc4)nc3c2)n1
InChIKey: CTMFNTMZZCWIHH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 593.7, ALogP 6.05, HBA 10, HBD 1, PSA 110.67, QED 0.25
Compound (SMILES): Cn1nnc(-c2ccc3nc(-c4ccccc4)c(-c4ccc(CN5CCC(n6c(O)nc7ccccc76)CC5)cc4)nc3c2)n1
InChIKey: IJORQFLBQKXKHJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 593.7, ALogP 6.05, HBA 10, HBD 1, PSA 110.67, QED 0.25
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3nc4cc5cn[nH]c5cc4nc3-c3ccccc3)cc2)CC1
InChIKey: UEJWBQCBMLOKJQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 551.65, ALogP 6.32, HBA 6, HBD 2, PSA 95.49, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PMYWZDRRZPJWHV-UNHORJANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory concentration against Opioid receptor mu 1 was measured using guinea pig ileum assay
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 831.97, ALogP 1.62, HBA 9, HBD 7, PSA 237.49, QED 0.08
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NCCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SDEZJRFUZMVTCN-UJKKYYSESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory concentration against Opioid receptor mu 1 was measured using guinea pig ileum assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 860.02, ALogP 2.05, HBA 10, HBD 7, PSA 237.49, QED 0.07
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5cccc(F)c5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: YUSPEUJNXAIUCW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): Oc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1Cc1ccccc1
InChIKey: UYMMZCJEAFAEMD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 567.69, ALogP 7, HBA 7, HBD 2, PSA 87.3, QED 0.22
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)C=C(c2ccccc2)N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: BHHGNJQROMKDLQ-OLILMLBXSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity between MDM2 and p53 protein in fluorescence peptide assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 551.47, ALogP 6.76, HBA 3, HBD 1, PSA 77.92, QED 0.3
Compound (SMILES): O=c1[nH]c(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cc1ccc(O)cc1
InChIKey: WUKJMTIZYFCXHS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 21670 nM (pChEMBL 4.659999847412109)
Descriptors: MW 583.69, ALogP 5.88, HBA 6, HBD 3, PSA 107.01, QED 0.22
Compound (SMILES): CCC(C)c1nc(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)c(-c2ccccc2)nc1O
InChIKey: ILSSGVAAXSWLME-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against human Protein kinase B, alpha 
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 533.68, ALogP 6.92, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCc4noc(-c5ccc(F)cc5)n4)cc3)[nH]c2n(CCC)c1=O
InChIKey: LHMYROXNDKDUQN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for adenosine A2b receptor by using as [3H]ZM-241385 (14 nM) radioligand in membranes from HEK-A2B cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 504.52, ALogP 4.14, HBA 9, HBD 1, PSA 120.83, QED 0.32
Compound (SMILES): C[C@H](c1ccc(Cl)cc1)N1C(=O)C=C(c2ccccc2Br)N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIKey: MPAGIHSKIGKKGZ-XBBWARJSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity between MDM2 and p53 protein in fluorescence peptide assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 630.37, ALogP 7.53, HBA 3, HBD 1, PSA 77.92, QED 0.25
Compound (SMILES): CCNC(=O)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccc(F)c(F)c1
InChIKey: OGDLQAXDJMXJMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 547.82, ALogP 7.98, HBA 3, HBD 1, PSA 51.22, QED 0.26
Compound (SMILES): CCCCOc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C(=O)NC
InChIKey: NNWDXJFZYJCWJY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 463.79, ALogP 6.91, HBA 3, HBD 1, PSA 51.22, QED 0.39
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3ccccn3)CC2)C(=O)N1
InChIKey: FFXFCSQUTLDLAR-VWLOTQADSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 557.6, ALogP 3.48, HBA 7, HBD 2, PSA 113.1, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)c3ccc(C)cc3)cc2)cc1
InChIKey: ICQQMPALZIDFAP-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity for cannabinoid receptor 1
Measurement: Ki = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 579.7, ALogP 5.17, HBA 7, HBD 1, PSA 115.84, QED 0.29
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: GRAJFFFXJYFVOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) stably expressed in CHO cells co-expressing co-expressing Ga15/16 assessed as calcium current after 45 mins by fluo-4 AM assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.48, ALogP 3.76, HBA 6, HBD 2, PSA 98.88, QED 0.49
Compound (SMILES): O=C(NC1CCCCC1)c1cnc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1
InChIKey: HWWUYYDPBSOWDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.8, ALogP 7.44, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1OCc1ccccc1
InChIKey: BMOHNKISKOAMDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 551.9, ALogP 8.63, HBA 3, HBD 1, PSA 51.22, QED 0.25
Compound (SMILES): Cn1c(NCCCN2CCN(c3ccc4c(c3)OCC(CO)O4)CC2)cc(=O)n(C)c1=O
InChIKey: QTSKCJCWZQXFMQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 445.52, ALogP -0.16, HBA 10, HBD 2, PSA 101.2, QED 0.57
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3cccc(Br)c3)CC2)nc2ccccc12
InChIKey: RFTNZWFCHDUSMZ-HDICACEKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 468.4, ALogP 4.61, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): N=C(CC(O)COc1ccccc1-c1ccccc1)N1CCCCC1
InChIKey: HSVZQQYIMKLNLN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.45, ALogP 3.95, HBA 3, HBD 2, PSA 56.55, QED 0.62
Compound (SMILES): CCCCOc1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)cc1C(=O)NCCC
InChIKey: FQXFBMUSAUCRII-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibitory concentration tested against human Cannabinoid receptor 1 (hCB1)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 491.85, ALogP 7.69, HBA 3, HBD 1, PSA 51.22, QED 0.31
Compound (SMILES): CN(C)c1nc(N[C@H]2CC[C@@H](NC(=O)c3ccccc3F)CC2)nc2ccccc12
InChIKey: AGEXNHZEGLFEDD-IYBDPMFKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 407.49, ALogP 3.99, HBA 5, HBD 2, PSA 70.15, QED 0.67