lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
InChIKey: IXIPTARVRKPIBS-KRCBVYEFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 711.93, ALogP 0.94, HBA 8, HBD 7, PSA 214.61, QED 0.08
Compound (SMILES): CCCNC1CCc2c(O)cccc2C1
InChIKey: VCYPZWCFSAHTQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 205.3, ALogP 2.25, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): NC1CCc2c(O)cccc2C1
InChIKey: AUBNLLGXUCCYFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NC(=O)C(F)(F)F)cc3nc2N)c1
InChIKey: PUAOWHQXLKSRPD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.34, ALogP 3.4, HBA 6, HBD 2, PSA 99.36, QED 0.71
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCOCC4)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: QNIMLRHYPMIYSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 522.65, ALogP 4.37, HBA 8, HBD 3, PSA 109.87, QED 0.36
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3CC(=O)NC3=O)c2)CC1
InChIKey: DUDDEXRMBWFLLN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.53, ALogP 2.85, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2c(cccc2OC2CCCC2)C1
InChIKey: ZLVAAOLZQMSQAG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 383.6, ALogP 5.88, HBA 3, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O[C@@H]1[C@H](NC[C@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-LNKGRISISA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Ability to displace [3H]prazosin from human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): O[C@H]1[C@@H](NC[C@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-FVCZOJIISA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): CCSC(=O)c1c(CC)c(C(=O)OCCF)c(-c2ccccc2)[n+](C)c1CC.[I-]
InChIKey: HMYPTWQHFKTZKS-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.53, ALogP 4.32, HBA 4, HBD 0, PSA 47.25, QED 0.49
Compound (SMILES): COc1ccc(Sc2ncnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: SZTVCYCQIWQZCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.42, ALogP 3.82, HBA 7, HBD 0, PSA 62.7, QED 0.62
Compound (SMILES): Nc1cc2nc(N)c(-c3ccccc3)cc2cn1
InChIKey: IEGFEVXCKUNXSR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 236.28, ALogP 2.46, HBA 4, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QQBWSORAVMNVHR-ACZARZSMSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 692.9, ALogP 3.59, HBA 8, HBD 6, PSA 163.34, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc([C@H]3CC[C@H](CNC(C)=O)CC3)[nH]c2n(CCC)c1=O
InChIKey: XFYITOILSTZMGV-SHTZXODSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 389.5, ALogP 2.12, HBA 6, HBD 2, PSA 101.78, QED 0.76
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCC(=O)Nc3ccc(O)c4ccccc34)ccc2N1C
InChIKey: VKQVWYYBCQHEOK-JKFCTSDTSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 602.78, ALogP 5.74, HBA 6, HBD 5, PSA 131, QED 0.13
Compound (SMILES): COc1cc2ncnc(Oc3cccc(Cl)c3)c2cc1OC
InChIKey: XDUSWBSGDKRQAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.74, ALogP 4.09, HBA 5, HBD 0, PSA 53.47, QED 0.73
Compound (SMILES): COc1cc2ncnc(Sc3cccc(Cl)c3)c2cc1OC
InChIKey: DLSREUWBAOWMKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 332.81, ALogP 4.45, HBA 5, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): Nc1cc2nc(N)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: RFCMDTOLDNJWEN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 305.17, ALogP 3.77, HBA 4, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2cc(N)ncc2cc1-c1ccccc1
InChIKey: KRTWNZSIDWGFLP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 335.41, ALogP 3.8, HBA 4, HBD 3, PSA 92.93, QED 0.66
Compound (SMILES): CCNC(=O)Nc1nc2cc(N)ncc2cc1-c1cc(OC)cc(OC)c1
InChIKey: ANRWHDLTBMMQJD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.41, ALogP 3.04, HBA 6, HBD 3, PSA 111.39, QED 0.64
Compound (SMILES): CCNC(=O)Nc1nc2cc(N)ncc2cc1-c1ccccc1
InChIKey: GJXAKRCIKXUHFB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 307.36, ALogP 3.02, HBA 4, HBD 3, PSA 92.93, QED 0.69
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NC(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: FEFTTWZZDJMATO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.5, ALogP 4.19, HBA 6, HBD 3, PSA 114.47, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: MCZADMNBTWSHHB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 395.46, ALogP 3.82, HBA 6, HBD 3, PSA 111.39, QED 0.62
Compound (SMILES): CN(c1ccccc1)c1ncnc2ccc(Cl)cc12
InChIKey: ZZYIWOPJNXSJRG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.74, ALogP 4.05, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): CNC1CCc2c(cccc2OC)C1
InChIKey: VBJJOYHRWXQNFV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 191.27, ALogP 1.77, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(C2CCC2)[n+](C)c1-c1ccccc1.[I-]
InChIKey: HMWPPSXQUMXYTK-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 412.58, ALogP 5.08, HBA 4, HBD 0, PSA 47.25, QED 0.47
Compound (SMILES): COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C
InChIKey: YREYEVIYCVEVJK-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE expressed in Escherichia coli BL21 (DE3) cells using ATTO 655- Cys-Lys-Leu-Val-Phe-Phe-Ala-Glu-Asp-Trp as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.45, ALogP 2.99, HBA 5, HBD 1, PSA 83.09, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NC(=O)NC(C)(C)C)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: NKKGFYVJHBKKIU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.6, ALogP 5.15, HBA 6, HBD 4, PSA 126.5, QED 0.39
Compound (SMILES): COc1nc(N(C)c2ccccc2)c2cc(OC)c(OC)cc2n1
InChIKey: HGYDHIOYJUARCE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.37, ALogP 3.42, HBA 6, HBD 0, PSA 56.71, QED 0.72
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccccc2)cc1
InChIKey: ITTYRYJIHNHJBL-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in Pneumocystis carinii
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.36, ALogP 3.68, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
InChIKey: QMVPQBFHUJZJCS-NTKFZFFISA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human DNA topoisomerase 1-mediated DNA cleavage assessed as relaxation of supercoiled pBR322 plasmid DNA after 15 mins by densitometer
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C([O-])c1ccc2c(c1)C(SCCN1CCC(Cc3ccccc3)CC1)c1ccccc1CO2.[Na+]
InChIKey: FOJFFNXERATJEW-UHFFFAOYSA-M
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of the specific binding of [3H]pyrilamine to guinea pig cerebellum histamine H1 receptor
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 473.64, ALogP 6.05, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): COc1cc2nc(Cl)nc(N(C)c3ccccc3)c2cc1OC
InChIKey: HMSJUFNKRZCJPT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.79, ALogP 4.07, HBA 5, HBD 0, PSA 47.48, QED 0.68
Compound (SMILES): CCCN(C)C1CCc2ccc(O)cc2C1
InChIKey: UKKJJXAEHLPZSM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 219.33, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCN(C)C1CCc2ccc(O)cc2C1
InChIKey: MXGQNMMTNCYAQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 205.3, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: ODGLCPNFDKDAJO-XFEDHCIASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 749.01, ALogP 5.15, HBA 8, HBD 6, PSA 163.34, QED 0.12
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: GPBCSCSVZSDRBO-SOAZDVDRSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 805.12, ALogP 6.71, HBA 8, HBD 6, PSA 163.34, QED 0.08
Compound (SMILES): CN(C)C1CCc2ccc(O)cc2C1
InChIKey: YVQFTRVYMAREIA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCCCCCCCC
InChIKey: BKIMMITUMNQMOS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 128.26, ALogP 3.76, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): COc1cccc2c1CCC(N(C)C)C2
InChIKey: PBACHGGJZAASIQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 205.3, ALogP 2.11, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O
InChIKey: IJHCWGDIGBABKC-RFAQCYHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 was determined
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1075.19
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: UBNWPQXLFRMMEI-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.37, ALogP 3.62, HBA 7, HBD 2, PSA 119.09, QED 0.58
Compound (SMILES): CCCCNC1CCc2c(cccc2OC)C1
InChIKey: XGYRKKQYBLBZCF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 233.35, ALogP 2.94, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CN1c2ccccc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DLFBCHSYAZBTSS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Synergistic activity towards retinoid X receptor-alpha
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): Cc1ccccc1N1CCN(Cc2cccc(C(O)c3ccccc3)c2)CC1
InChIKey: LZRZZVVCEUJCBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 372.51, ALogP 4.4, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): Cc1ccccc1N1CCN(Cc2cccc(C(O)C3CCCCC3)c2)CC1
InChIKey: SOUJESDETDCEAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 378.56, ALogP 4.93, HBA 3, HBD 1, PSA 26.71, QED 0.8
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2c(Cl)cccc2-c2nn[nH]n2)c1
InChIKey: OVQDHXZVUKADSJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 497.01, ALogP 5.5, HBA 7, HBD 1, PSA 90.1, QED 0.33
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2c(Cl)cccc2C#N)c1
InChIKey: YSISIAXMMNHFBH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.98, ALogP 6.19, HBA 5, HBD 0, PSA 59.43, QED 0.32
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2Cc1cc(Cl)c(Cl)cc1C(=O)O
InChIKey: ARXVLQLBRUNRKP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 509.44, ALogP 6.23, HBA 5, HBD 1, PSA 71.25, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: NQIPNEISCKYLGD-POFDKVPJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 943.14, ALogP -2.3, HBA 13, HBD 12, PSA 356.36, QED 0.04
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C(=O)O)c1
InChIKey: WHKFJUXFEKLJTL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 438.53, ALogP 5.36, HBA 5, HBD 1, PSA 72.94, QED 0.39
Compound (SMILES): Cc1ccccc1N1CCN(Cc2cccc(C(O)C(C)C)c2)CC1
InChIKey: PJOGOJLTFFSGPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 338.5, ALogP 4.01, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): CCC(C)(O)c1cccc(CN2CCN(c3ccccc3C)CC2)c1
InChIKey: WQPFBCPXUKGSFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 338.5, ALogP 3.93, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): Cc1cc(O)cc(C)c1[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)(C)S)C(C)(C)S
InChIKey: FKKHZZDLSPFFPR-IFBOTDGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]- [p-CIPhe4] DPDPE as radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)C(C)(C)S)C(C)(C)S
InChIKey: FKKHZZDLSPFFPR-AFRUZCBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]- [p-CIPhe4] DPDPE as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2-c2nn[nH]n2)c1
InChIKey: AFOQZUNUKPCIHO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.54, ALogP 4.48, HBA 8, HBD 1, PSA 107.17, QED 0.39
Compound (SMILES): Cc1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: JYILCZLSWAOUEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 324.47, ALogP 4.1, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CNC3=O)c2)CC1
InChIKey: NMUHNFGAJWPHNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 422.53, ALogP 2.85, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(CN3C(=O)CC4(CCCC4)CC3=O)c2)CC1
InChIKey: LRZBNYMVRJJJKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 489.66, ALogP 5.01, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C2C1=O)C(N)=O
InChIKey: RXPYHERBFPILFA-MFWRFTSHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 995.21, ALogP -1.47, HBA 13, HBD 10, PSA 338.78, QED 0.04
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2NC(=O)OC)c1
InChIKey: OPHKJUHRBJWIFA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.57, ALogP 5.84, HBA 6, HBD 1, PSA 73.97, QED 0.34
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2cccc([N+](=O)[O-])c2C(=O)O)c1
InChIKey: WHYBIAYORHDUQP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.53, ALogP 5.27, HBA 7, HBD 1, PSA 116.08, QED 0.25
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2cc(Cl)c(Cl)cc2C(=O)O)c1
InChIKey: MZFOUPOKWGMMTP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.42, ALogP 6.67, HBA 5, HBD 1, PSA 72.94, QED 0.28
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc(OC)cc2C1
InChIKey: OKVMMISWCZKJGO-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc(OC)cc2C1
InChIKey: OKVMMISWCZKJGO-MRXNPFEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CN(c1ccccc1)c1[nH]cnc2ncnc1-2
InChIKey: OYJNWQXDNHJGEB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.25, ALogP 2.07, HBA 4, HBD 1, PSA 57.7, QED 0.72
Compound (SMILES): Cc1cccc(N(C)c2[nH]cnc3nncc2-3)c1
InChIKey: LXQIFTDEAAOWDR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 239.28, ALogP 2.38, HBA 4, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(N(C)C(c2ccccc2)c2nnn[nH]2)cc1
InChIKey: PBIGCYDVMQOVKU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.57, ALogP 4.4, HBA 7, HBD 1, PSA 88.41, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CC[C@]2(CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCN)C1=O)C(N)=O
InChIKey: ZYISADSNQUGMEQ-DKSOTBSCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 778.03, ALogP 2.3, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc(O)cc2C1
InChIKey: NOXSTXNFXDOBON-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: VHWRWWJQWCDHLB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Synergistic activity towards retinoic acid receptor-beta
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 425.53, ALogP 7.01, HBA 3, HBD 1, PSA 58.89, QED 0.38
Compound (SMILES): COc1cc2cccc(OC)c(=O)c2c(OC)c1OC
InChIKey: ZEEDZJJOWWIIFH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.29, ALogP 2.23, HBA 5, HBD 0, PSA 53.99, QED 0.86
Compound (SMILES): CCN(CC)C1CCc2c(cccc2OC)C1
InChIKey: YGHHMTVTTJJSQZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 233.35, ALogP 2.89, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Sc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: PFGCWQPTOKPRRK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Synergistic activity towards retinoic acid receptor-beta
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 441.6, ALogP 7.37, HBA 3, HBD 1, PSA 49.66, QED 0.35
Compound (SMILES): Cc1noc2cc(OCCCNCC3CCc4ccc(O)cc4O3)ccc12.O=C(O)C(=O)O
InChIKey: JPGZYHXEJVSSKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 368.43, ALogP 3.59, HBA 6, HBD 2, PSA 76.75, QED 0.62
Compound (SMILES): CCC(CC)NCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: DFSITHGKNAXFBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 249.35, ALogP 2.86, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(C)CCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: AEIFXZHCJWNECR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 249.35, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): COc1ccc(C(=O)c2ccn(CC(=O)O)c2)cc1
InChIKey: ZAFAHFJMMWUPEV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of partially purified Fischer-344 rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometry
Measurement: IC50 = 1602 nM (pChEMBL 5.789999961853027)
Descriptors: MW 259.26, ALogP 1.81, HBA 4, HBD 1, PSA 68.53, QED 0.83
Compound (SMILES): CCCN[C@H]1CCc2ccc(OC)cc2C1
InChIKey: RMRODALMKPMZFW-ZDUSSCGKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 3055 nM (pChEMBL 5.510000228881836)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CC(N)CC2
InChIKey: ZNWNWWLWFCCREO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)C1c1ccc(OC(=O)CCCCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N[C@@H]3CO)c3ccccc23)c2ccccc12
InChIKey: VZLIKMVDZRJBSV-HUJYFTBVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 793.01, ALogP 8.1, HBA 8, HBD 4, PSA 151.26, QED 0.04
Compound (SMILES): CC(C)CC(N)C(O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)C(C)C
InChIKey: DEDGWGRBYGQEIJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 375.42, ALogP -1.09, HBA 6, HBD 6, PSA 179.05, QED 0.26
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNC1CCCCC1)CC2
InChIKey: RDVRQFLTPAHWLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 261.36, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.88
Compound (SMILES): CC(=O)OCc1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1
InChIKey: OJISGWFVLDLTSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.5, ALogP 3.86, HBA 5, HBD 0, PSA 42.01, QED 0.68
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCC(Cc2ccccc2)CC1
InChIKey: WRFURAZNSFDBGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity of compound towards Dopamine receptor D2 was determined in rat striatal homogenate using [3H]- spiperone as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.57, ALogP 5.85, HBA 2, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NC(C(=O)O)c2ccccc2C)c(C)c1
InChIKey: OAKACKCADRSBBV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat midbrain using [125I]- Sar, Ile AII.
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 442.56, ALogP 5.51, HBA 5, HBD 2, PSA 80.04, QED 0.39
Compound (SMILES): CCCN1C=CC(C)=C2C(=O)NC(N)N=C21
InChIKey: YWSKAQWSPONVPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): Nc1cccc(OCCCNC[C@@H]2COc3ccc(O)cc3O2)c1
InChIKey: XQRSLRUXPXVCRY-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 330.38, ALogP 2.17, HBA 6, HBD 3, PSA 85.97, QED 0.53
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-DQTAUTPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 was determined
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KSAGKPZDJHLHBS-AWSJBNSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 was determined
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 869.98, ALogP -0.11, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
InChIKey: HJLSLZFTEKNLFI-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.28, ALogP 0.53, HBA 6, HBD 0, PSA 95.1, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-WUUXXMBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 was determined
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 926.08, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): NC1N=C2C(=CC=CN2Cc2ccccc2)C(=O)N1
InChIKey: BIAHJMNFQFOCFO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 254.29, ALogP 0.71, HBA 4, HBD 2, PSA 70.72, QED 0.82
Compound (SMILES): CN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: FGVRTYRQFSJVAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 178.19, ALogP -0.86, HBA 4, HBD 2, PSA 70.72, QED 0.51
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(C)O)c2)CC1
InChIKey: SVCXFQYPKFXEAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 354.49, ALogP 3.85, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(O)c3ccccc3)c2)CC1
InChIKey: DXKPKHZYFJOYGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 416.57, ALogP 4.88, HBA 4, HBD 1, PSA 35.94, QED 0.6
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CC2
InChIKey: YYWKTRKCIFXYID-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity to rat striatal Dopamine receptor D2 was determined using the antagonist [3H]spiperone + GTP to label the low affinity state (D2 low)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.45, ALogP 3.69, HBA 5, HBD 2, PSA 63.61, QED 0.63
Compound (SMILES): CC(C)CCNC(=O)[C@H](O)[C@@H](N)Cc1ccccc1
InChIKey: WABAJXKDQWZIOJ-UONOGXRCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for the inhibition of Aminopeptidase M (AP-M) from porcine kidney and the inhibition constant was determined after preincubating the enzyme and inhibitor
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 264.37, ALogP 1.08, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CCC(C)C)C=C1
InChIKey: NAWLBWMUPRTSGE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 248.33, ALogP 0.95, HBA 4, HBD 2, PSA 70.72, QED 0.78
Compound (SMILES): CC1=C2C(=O)NC(N)N=C2N(CC(C)C)C=C1
InChIKey: JFHPIYDRBRORCK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.3, ALogP 0.56, HBA 4, HBD 2, PSA 70.72, QED 0.73
Compound (SMILES): CC(C)N1C=CC=C2C(=O)NC(N)N=C21
InChIKey: UYEHZVYJLCINRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.63
Compound (SMILES): CC(C)CN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: UTLUAUJSXNWJNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for Chicken dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 220.28, ALogP 0.17, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2Cc2ccccc2C#N)c1
InChIKey: VUGCAPQTINWIHC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.53, ALogP 5.53, HBA 5, HBD 0, PSA 59.43, QED 0.38
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2)c1
InChIKey: OMUMLNYJHYDQDZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 408.51, ALogP 5.3, HBA 5, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: TTZWDLZPHOQUAU-INIZCTEOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 547.5, ALogP 6.78, HBA 4, HBD 0, PSA 55.2, QED 0.26
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: TTZWDLZPHOQUAU-MRXNPFEDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.5, ALogP 6.78, HBA 4, HBD 0, PSA 55.2, QED 0.26
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2ccccc2NC(=O)O)c1
InChIKey: YTGANARXNLBQDW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro antagonist activity against angiotensin II receptor type 2 in rat midbrain using [125I]-Sar,Ile AII.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 467.53, ALogP 5.39, HBA 6, HBD 2, PSA 102.04, QED 0.36
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)CCN2C(c1ccccc1)c1nnn[nH]1
InChIKey: ZELQUYXTQDXAIN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonist activity against angiotensin II receptor type 1 in rabbit aorta using [125I]-Sar, Ile AII.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.58, ALogP 4.32, HBA 7, HBD 1, PSA 88.41, QED 0.4
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LGRKVVHGUJOXEN-RFAQCYHYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 was determined
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1032.16
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccccc2C(O)c2ccccc2)CC1
InChIKey: VAYSMURKORGEQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.51, ALogP 4.4, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): CCCN1C=C(C)C=C2C(=O)NC(N)N=C21
InChIKey: AHWADGOGVAPUSM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Apparent dissociation constant at pH 6.6 for human dihydrofolate reductase in the presence of cofactor NADPH
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7