lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(NC(=O)C(F)(F)F)cc3nc2N)c1
InChIKey: PUAOWHQXLKSRPD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src 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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by avian c-Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 522.65, ALogP 4.37, HBA 8, HBD 3, PSA 109.87, QED 0.36
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2c(cccc2OC2CCCC2)C1
InChIKey: ZLVAAOLZQMSQAG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace [3H]prazosin from human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human cloned Alpha-1D adrenergic receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): Nc1cc2nc(N)c(-c3ccccc3)cc2cn1
InChIKey: IEGFEVXCKUNXSR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src 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 C1b domain of murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 692.9, ALogP 3.59, HBA 8, HBD 6, PSA 163.34, QED 0.17
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 C1b domain of murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 602.78, ALogP 5.74, HBA 6, HBD 5, PSA 131, QED 0.13
Compound (SMILES): Nc1cc2nc(N)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: RFCMDTOLDNJWEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src 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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.46, ALogP 3.82, HBA 6, HBD 3, PSA 111.39, QED 0.62
Compound (SMILES): CNC1CCc2c(cccc2OC)C1
InChIKey: VBJJOYHRWXQNFV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
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: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human recombinant DDAH1 reduction in L-citrulline formation using ADMA as substrate
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated avian c-Src 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): 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 Trypanosoma brucei
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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: Inhibitory effect on topoisomerase-1 mediated DNA cleavage using supercoiled pBR322 plasmid DNA
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 473.64, ALogP 6.05, HBA 4, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CCCN(C)C1CCc2ccc(O)cc2C1
InChIKey: UKKJJXAEHLPZSM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 32 nM (pChEMBL 7.5)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 1033 nM (pChEMBL 5.989999771118164)
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 C1b domain of murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
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 C1b domain of murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): COc1cccc2c1CCC(N(C)C)C2
InChIKey: PBACHGGJZAASIQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor was determined
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
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: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
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-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Synergistic activity towards retinoid X receptor-beta
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
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: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 943.14, ALogP -2.3, HBA 13, HBD 12, PSA 356.36, QED 0.04
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro bioassay data to determine the effective concentration required for antagonistic activity against Opioid receptor mu 1 in functional assay, GPI
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
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), Mus musculus
UniProt: P32300
Assay: In vitro bioassay data to determine the effective concentration required for antagonistic activity against Opioid receptor delta 1 in functional assay, MVD
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13
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: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: In vitro agonistic activity against tachykinin receptor 3 of everted rat protal vein.
Measurement: EC50 = 2627 nM (pChEMBL 5.579999923706055)
Descriptors: MW 995.21, ALogP -1.47, HBA 13, HBD 10, PSA 338.78, QED 0.04
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc(OC)cc2C1
InChIKey: OKVMMISWCZKJGO-INIZCTEOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.41, ALogP 3.67, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2ccc(O)cc2C1
InChIKey: NOXSTXNFXDOBON-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Synergistic activity towards retinoid X receptor-alpha
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 964 nM (pChEMBL 6.019999980926514)
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 RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Synergistic activity towards retinoid X receptor-alpha
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 368.43, ALogP 3.59, HBA 6, HBD 2, PSA 76.75, QED 0.62
Compound (SMILES): CC(C)CCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: AEIFXZHCJWNECR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 249.35, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): CCCN[C@H]1CCc2ccc(OC)cc2C1
InChIKey: RMRODALMKPMZFW-ZDUSSCGKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 177.25, ALogP 1.51, HBA 2, HBD 1, PSA 35.25, QED 0.71
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: Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M was determined and the Ki was reported which is = k2/k1
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 261.36, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.88
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 human dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor was determined
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor was determined
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
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: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor was determined
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
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 human dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
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 human 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): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3cccnc3c1)CC2
InChIKey: YYWKTRKCIFXYID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
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: Effect of inhibitor structure on the slow binding inhibition of Aminopeptidase M from porcine kidney was determined and the Ki was reported which is = k2/k1
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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 human dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 1800 nM (pChEMBL 5.75)
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 human dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
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 human dihydrofolate reductase in the absence of cofactor NADPH
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
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 human dihydrofolate reductase in the absence 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(c1)CCN2C(c1ccccc1)c1nnn[nH]1
InChIKey: ZELQUYXTQDXAIN-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 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: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards Cholecystokinin type A receptor (CCK-A) receptor was determined
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 1032.16
Compound (SMILES): CC1=CC=C2C(=O)NC(N)N=C2N1C
InChIKey: QORTUZFRDCQSSV-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 absence of cofactor NADPH
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.54
Compound (SMILES): CCN1C=CC=C2C(=O)NC(N)N=C21
InChIKey: FVWLPLVHCKQEFU-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 absence of cofactor NADPH
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 192.22, ALogP -0.47, HBA 4, HBD 2, PSA 70.72, QED 0.59
Compound (SMILES): CCN1C=C(C)C=C2C(=O)NC(N)N=C21
InChIKey: NENPVXRQJYZLBI-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.25, ALogP -0.08, HBA 4, HBD 2, PSA 70.72, QED 0.63
Compound (SMILES): CCOC(=O)c1c(CCN2C(=O)c3ccccc3C2=O)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: SRNXSRVPKVEXIE-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 531.65, ALogP 4.65, HBA 6, HBD 0, PSA 84.63, QED 0.23
Compound (SMILES): COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12
InChIKey: OKGPFTLYBPQBIX-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by channel flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 406.44, ALogP 2.13, HBA 5, HBD 1, PSA 95.6, QED 0.53
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCCC1
InChIKey: OECXRJKGMSAVLR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-6,11-dimethyl- 3-(3-methyl-2-butenyl)-2,6-methano-3-benzazocine- 8-ol) from sigma 1 receptor in Dunkin guinea pig brain membrane by radioreceptor binding assay
Measurement: Ki = 3.38 nM (pChEMBL 8.470000267028809)
Descriptors: MW 287.45, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): N[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: NHZUIHJUVWDGGV-RNPORBBMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of platelet-derived growth factor receptor (PDGFr) autophosphorylation
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 742.64
Compound (SMILES): CCCN1C(C)=CC=C2C(=O)NC(N)N=C21
InChIKey: AAAKPBKWFMPTSQ-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 absence of cofactor NADPH
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.7
Compound (SMILES): CC1=CN(C(C)C)C2=NC(N)NC(=O)C2=C1
InChIKey: CTFGANGSIIDBSJ-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 absence of cofactor NADPH
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 220.28, ALogP 0.31, HBA 4, HBD 2, PSA 70.72, QED 0.67
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccccc1)CC2
InChIKey: IZHNFAXQQKJDFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 313.4, ALogP 3.14, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): Cc1c(N)cccc1OCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: GABQPBMPECTDTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 342.44, ALogP 3.04, HBA 5, HBD 3, PSA 76.74, QED 0.53
Compound (SMILES): CCCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: MXDGGXFYRPIYDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 249.35, ALogP 2.87, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): Cc1ccc(OCCCNCC2CCc3ccc(O)cc3O2)cc1N.O=C(O)C(=O)O
InChIKey: MLSXNFCOULWXLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 342.44, ALogP 3.04, HBA 5, HBD 3, PSA 76.74, QED 0.53
Compound (SMILES): CCCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: FQZDLUSRTRBMQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 235.33, ALogP 2.48, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCOc1cccc(N)c1)CC2.O=C(O)C(=O)O
InChIKey: XTNBOODWFDVJEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.52, ALogP 2.39, HBA 6, HBD 3, PSA 102.68, QED 0.44
Compound (SMILES): Cc1cn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-VAWYXSNFSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration against HSV-1 TK (WT) catalyzed [3H]-GCV phosphorylation
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCOc1ccc3c(c1)NCCC3)CC2
InChIKey: DQUAMTAXWOKLGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 368.48, ALogP 3.5, HBA 5, HBD 3, PSA 62.75, QED 0.65
Compound (SMILES): CCCNCC1CCc2ccc(O)cc2O1.O=C(O)C(=O)O
InChIKey: CPKTXDZOWJGVIW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 221.3, ALogP 2.09, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): Nc1cccc(OCCCNCC2CCc3ccccc3O2)c1.O=C(O)C(=O)O
InChIKey: SQGWQNZEXWHWNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 312.41, ALogP 3.02, HBA 4, HBD 2, PSA 56.51, QED 0.61
Compound (SMILES): N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
InChIKey: GHZHWDWADLAOIQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 239.27, ALogP 2.95, HBA 3, HBD 2, PSA 64.25, QED 0.87
Compound (SMILES): Nc1cc(OCCCNCC2CCc3ccc(O)cc3O2)ccc1Cl.O=C(O)C(=O)O
InChIKey: OLZKSNVYTOYFEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 362.86, ALogP 3.38, HBA 5, HBD 3, PSA 76.74, QED 0.52
Compound (SMILES): O=C(O)C(=O)O.OCCCNCC1CCc2ccc(O)cc2O1
InChIKey: DDRWQDBIPDEOPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 237.3, ALogP 1.06, HBA 4, HBD 3, PSA 61.72, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCO)CC2.O=C(O)C(=O)O
InChIKey: YMXMPMHGBNCJGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 314.41, ALogP 0.72, HBA 5, HBD 3, PSA 87.66, QED 0.65
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](C(C)C)N(O)C=O
InChIKey: MQLHBSAEUUVJRX-BDXSIMOUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 561.73, ALogP 0.99, HBA 9, HBD 5, PSA 196.18, QED 0.07
Compound (SMILES): COc1ccc2[nH]cc(C[C@@H]3CCCN3C)c2c1
InChIKey: MKEGUJPBCIXABO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cc(O)ccc2[C@H]1c1ccccc1
InChIKey: UKBSEXXIPDXGCH-NHCUHLMSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at Dopamine receptor D1 in rat neostriatum by [3H]-SCH- 23390 displacement.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 309.45, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: YAEIKQDHLCFGAA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.5, ALogP 0.46, HBA 6, HBD 4, PSA 151.44, QED 0.26
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Cl)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: MYYNQQRVUHCMBA-WLHGVMLRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Tested for Oxidosqualene-lanosterol cyclase inhibition in Trypanosoma brucei
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 403.93, ALogP 5.77, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1cccc3ccccc13)CC2
InChIKey: BDUPYDZBKQTUGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 319.4, ALogP 4.03, HBA 3, HBD 2, PSA 41.49, QED 0.76
Compound (SMILES): Cc1cc(O)n2nc(SCc3ccccc3)nc2n1
InChIKey: WBMDIYHWUJHSFE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 272.33, ALogP 2.43, HBA 6, HBD 1, PSA 63.31, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1ccco1)CC2
InChIKey: WECASJQEYDYKQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 259.31, ALogP 2.47, HBA 4, HBD 2, PSA 54.63, QED 0.89
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCCCCc1ccccc1)CC2
InChIKey: YJJHMUMDTHYVDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CCOC(=O)C(Cc1cccc(C(=N)N)c1)NC(=O)CNS(=O)(=O)c1ccc(C(=N)S)cc1
InChIKey: YFHANJZAFYUYQQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibitory activity against Thrombin.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.6, ALogP 0.79, HBA 7, HBD 6, PSA 175.29, QED 0.12
Compound (SMILES): CC1CCC(C[C@@H](C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc2nccs2)[C@H](C(C)C)N(O)C=O)CC1
InChIKey: VNCIHKLPBWTDIP-PBDJWPIDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 568.7, ALogP 2.15, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CC1(C)CCC(C)(C)c2cc3c(cc21)Cc1ccccc1N=C3c1ccc(C(=O)O)cc1
InChIKey: HCPMHAXDEBOVBE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Synergistic activity towards retinoid X receptor-alpha
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 423.56, ALogP 6.81, HBA 2, HBD 1, PSA 49.66, QED 0.39
Compound (SMILES): CCCN[C@@H]1CCc2ccc(OC)cc2C1
InChIKey: RMRODALMKPMZFW-CYBMUJFWSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCCN(CCc1cccs1)[C@@H]1CCc2ccc(OC)cc2C1
InChIKey: OWXFTDUHWKXJTL-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.51, ALogP 4.57, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCC1CCCCC1)CC2
InChIKey: CDKQJLWOQIGAQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 275.39, ALogP 3.26, HBA 3, HBD 2, PSA 41.49, QED 0.89
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)[C@H](C)CC/N=C(/N)NS(C)(=O)=O)[C@H](CCC(F)(F)F)N(O)C=O
InChIKey: KIKBZIXCMWKZEI-NCOADZHNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 615.7, ALogP 1.68, HBA 9, HBD 5, PSA 196.18, QED 0.06
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)OC(CNCc1cccs1)CC2
InChIKey: MINIWRKPFIHDKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 275.37, ALogP 2.94, HBA 4, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCCCc1ccccc1)CC2
InChIKey: YJJHMUMDTHYVDL-FSRHSHDFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCc3ccccc3C1)CC2
InChIKey: USVQLBNHBWWMGD-GMUIIQOCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 295.38, ALogP 3.14, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc(O)cc2C1
InChIKey: FKPNKWMJMHRBGE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D4.2 of CHO K-1 cells.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1C1CCCC1.[I-]
InChIKey: MNQAPPMGSDWNOT-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 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.56, ALogP 4.36, HBA 4, HBD 0, PSA 47.25, QED 0.52
Compound (SMILES): CCC[C@@H]([C@@H](Cc1ccc(C)s1)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: JEFVBTZAXMPPTH-SQNIBIBYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 568.68, ALogP 1.69, HBA 10, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): CCC[C@@H]([C@@H](CC(C)C)C(=O)N[C@@H](CCC/N=C(/N)N[N+](=O)[O-])C(=O)Nc1nccs1)N(O)C=O
InChIKey: YKVNFNGMIAJYOQ-PMPSAXMXSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition potency was determined by fluorescence-based peptide assay against matrix metalloprotease-9
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 514.61, ALogP 1.12, HBA 9, HBD 5, PSA 205.18, QED 0.04
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-NNPYHWQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro bioassay data to determine the effective concentration required for antagonistic activity against Opioid receptor mu 1 in functional assay, GPI
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 689.9, ALogP 1.75, HBA 9, HBD 9, PSA 199.95, QED 0.13