lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1ccccc1
InChIKey: AUZLGSLFWPGXAA-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 306.39, ALogP 1.11, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): N#Cc1ccc(C(=O)O[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: VUMQQJSYAXWOAN-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 331.4, ALogP 0.98, HBA 6, HBD 1, PSA 82.43, QED 0.83
Compound (SMILES): CN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: ZKCIUQFJTREWMF-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 330.46, ALogP 1.25, HBA 5, HBD 1, PSA 59.37, QED 0.9
Compound (SMILES): CC(C)N(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: MTLKXJKUAPKJHX-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 358.51, ALogP 2.03, HBA 5, HBD 1, PSA 59.37, QED 0.87
Compound (SMILES): CCCCN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: ZHMFIXDDHKUZSK-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.54, ALogP 2.42, HBA 5, HBD 1, PSA 59.37, QED 0.8
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(C#N)cc2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: KYUWKQJYRDWDHU-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 431.57, ALogP 2.7, HBA 6, HBD 1, PSA 83.16, QED 0.76
Compound (SMILES): CCOC(=O)CN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1
InChIKey: ZQALEAYZNDRNBT-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 402.52, ALogP 1.19, HBA 7, HBD 1, PSA 85.67, QED 0.69
Compound (SMILES): N#Cc1ccc(CN(CC(N)=O)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: GXTGXFQHWIBPPU-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 373.48, ALogP 0.11, HBA 6, HBD 2, PSA 102.46, QED 0.73
Compound (SMILES): N#Cc1ccc(CN(CC(=O)O)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: OGONYOUGGAXHAM-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 374.47, ALogP 0.71, HBA 6, HBD 2, PSA 96.67, QED 0.76
Compound (SMILES): N#Cc1ccc(CN(CCO)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: ZHQNONQUHOTBLK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.48, ALogP 0.62, HBA 6, HBD 2, PSA 79.6, QED 0.77
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZHTDDOWJIRXOMA-YVEZLPLXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 12520.62 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.37, ALogP 3.25, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): N#Cc1ccc(CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
InChIKey: YRQVFVPVAUKNHM-VXKWHMMOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 445.55, ALogP 2.34, HBA 6, HBD 1, PSA 100.23, QED 0.76
Compound (SMILES): O=C([C@@H]1C[C@H](N2Cc3ccccc3C2)CN1)N1CCSC1
InChIKey: HTPYZQDTTFCUAR-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 303.43, ALogP 1.27, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK cell membranes by radioligand binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(=O)c1nccc3cc4c(c-2c13)OCO4
InChIKey: WLXLLQQGGGHOMA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 305.29, ALogP 3.18, HBA 5, HBD 0, PSA 57.65, QED 0.54
Compound (SMILES): COc1ccc2cc3c4c(cc(OC)c(OC)c4c2c1)C(=O)N3
InChIKey: OQKGOEOSXXHWFQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 9.67 nM (pChEMBL 8.020000457763672)
Descriptors: MW 309.32, ALogP 3.58, HBA 4, HBD 1, PSA 56.79, QED 0.75
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCOCC3)cc2)n2cncc12
InChIKey: RCDKTEIYEZIQCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc in COS7 cells by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 443.55, ALogP 4.47, HBA 7, HBD 1, PSA 63.92, QED 0.45
Compound (SMILES): Cc1[nH]ccc(=O)c1Cc1c(Cl)cccc1Cl
InChIKey: ATYBYNDJBFVIJY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 268.14, ALogP 3.58, HBA 1, HBD 1, PSA 32.86, QED 0.89
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1
InChIKey: CSAPJUDXEBTDJR-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCCN3CCCC3)cc2)n2cncc12
InChIKey: DKCHQSQIPABWFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc in COS7 cells by ELISA
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.55, ALogP 5.23, HBA 6, HBD 1, PSA 54.69, QED 0.44
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(OCC3CCCN(C)C3)cc2)n2cncc12
InChIKey: ZMNIUTKMAXSZLK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc in COS7 cells by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.58, ALogP 5.48, HBA 6, HBD 1, PSA 54.69, QED 0.43
Compound (SMILES): FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIKey: AGSFSCDYZMGUGS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.72, ALogP 5.63, HBA 1, HBD 1, PSA 28.68, QED 0.37
Compound (SMILES): CCCCCCCCc1cccc(NC[C@H](N)CCP(=O)(O)O)c1
InChIKey: IOUZDCFTAPUCET-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 356.45, ALogP 3.9, HBA 3, HBD 4, PSA 95.58, QED 0.32
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2cccc(OCC3CCCN(C)C3)c2)n2cncc12
InChIKey: CMZVYJMYCACHOM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc in COS7 cells by ELISA
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 441.58, ALogP 5.48, HBA 6, HBD 1, PSA 54.69, QED 0.43
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-VURMDHGXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Xenopus laevis
UniProt: P70032
Assay: Inhibition of Xenopus recombinant Plx1 expressed in Sf21 cells by GST-Cdc25 substrate phosphorylation assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): CCCCCCCCc1cccc(NC(=O)[C@H](N)COP(=O)(O)O)c1
InChIKey: MRUSUGVVWGNKFE-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): Cn1c(S)nc2ccccc21
InChIKey: CDNHLXOFELOEOL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 164.23, ALogP 1.86, HBA 3, HBD 1, PSA 17.82, QED 0.59
Compound (SMILES): CCCCCCCCc1cccc(NC(=O)[C@H](N)CCP(=O)(O)O)c1
InChIKey: FMLHSOGKNHADEE-QGZVFWFLSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@@H](N)CCP(=O)(O)O)cc1
InChIKey: CSAPJUDXEBTDJR-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.43, ALogP 3.42, HBA 3, HBD 4, PSA 112.65, QED 0.33
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1
InChIKey: MYSPJHRAIVKWQS-MRXNPFEDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1
InChIKey: SVRDRLVEBSVBGO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at human S1P2 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 398.48, ALogP 4.2, HBA 3, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CC(F)OP(=O)(O)O)cc1
InChIKey: AOBJVCONKJVQNW-MRTLOADZSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at human S1P2 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 432.47, ALogP 4.43, HBA 4, HBD 4, PSA 121.88, QED 0.24
Compound (SMILES): CCCCCCc1ccc(OC[C@@H](N)CCP(=O)(O)O)cc1
InChIKey: WHPOXXOGXRRLNK-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 329.38, ALogP 3.08, HBA 3, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): CCCCCCc1ccc(OC[C@H](N)CCP(=O)(O)O)cc1
InChIKey: WHPOXXOGXRRLNK-OAHLLOKOSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at human S1P2 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 329.38, ALogP 3.08, HBA 3, HBD 3, PSA 92.78, QED 0.43
Compound (SMILES): COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
InChIKey: PFXGXKFPTAJYHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.27, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: DBDVPOWGJBLQMN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.05, ALogP 4.61, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CCOC(=O)C12CC1/C(=N/O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: NIJFRYNRMDOHQG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.93, ALogP 3.05, HBA 5, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: KZCCOJSSVNZXEE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.95, ALogP 3.15, HBA 5, HBD 1, PSA 61.34, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ADWVFVWRGKYLDS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 446.33, ALogP 3.32, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: MJIPCUCCHJCHRN-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 434.97, ALogP 4.99, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: CTMZIBQWOSJUMY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 529.5, ALogP 4.72, HBA 5, HBD 2, PSA 70.13, QED 0.34
Compound (SMILES): CO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1
InChIKey: CNNZLFXCUQLKOB-BMRADRMJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]ABP688 from mGluR5 in rat brain membrane
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 240.31, ALogP 2.85, HBA 3, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): CN(c1ccc(N)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GMDIEUYJXFSVPU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.78, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.89
Compound (SMILES): Cc1cc(N)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KQROLVDMBLSYTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.81, ALogP 3.06, HBA 3, HBD 1, PSA 63.4, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: CJTUBZULFXKTAT-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): COc1cc(N)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UXLJIKBAHMTBAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.81, ALogP 2.76, HBA 4, HBD 1, PSA 72.63, QED 0.88
Compound (SMILES): CCCCCCCCCCNc1ccc(O)cc1
InChIKey: XOAJCTZLSXGBHZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate by spectrophotometry relative to control
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 249.4, ALogP 4.94, HBA 2, HBD 2, PSA 32.26, QED 0.45
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: XFHBFOSBGWDTRO-KZYPOYLOSA-M
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  944.94 nM (pChEMBL 6.025000095367432)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CC1COCC(C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OZZZDHQUSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-RJUBDTSPSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: RBJGYDGKXTYSSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.75, ALogP 2.72, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: LQXIUDABUZYCGU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.43, ALogP 1.87, HBA 5, HBD 2, PSA 101.57, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=N/c1ccccc1
InChIKey: XHQFUPTZQYGGHC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 G2019S mutant (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 222.25, ALogP 2.76, HBA 2, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: RVKPGECPCLBLDB-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 413.43, ALogP 3.19, HBA 4, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: VKFNDAOTTJONML-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 427.46, ALogP 3.58, HBA 4, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIKey: VWKXFDZWHLCIIU-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: BUKCBCDGRPOFJP-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)P(=O)(O)O
InChIKey: NZKKRYAESABOSS-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1)P(=O)(O)O
InChIKey: BGBWSADVPWNBME-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: AFQPTMJHMKDDIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.78, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.89
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)c1
InChIKey: WNLZTTHHHYZJMB-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(CCc2ccccc2)cc1)P(=O)(O)O
InChIKey: FHZGYMLWCVBBPM-GOSISDBHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 397.43, ALogP 2.91, HBA 3, HBD 3, PSA 103.7, QED 0.59
Compound (SMILES): COc1ccc(CCc2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: AGSXHHFUSDGSSO-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.46, ALogP 2.92, HBA 4, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1)P(=O)(O)O
InChIKey: HTKNWYDCBWYORK-HXUWFJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.49, ALogP 3.39, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccccc1Cl)c1ccccc1
InChIKey: LCPFUXDPAADHMG-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 556.13, ALogP 5.28, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): COC(=O)C1=C(c2ccc(F)c(F)c2)CC2CCC1S2
InChIKey: LUSOUYLDSLXGQV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.34, ALogP 3.56, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-LBLJTAPMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-AEAUWQGPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-DUHSPSEUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(F)c2)CC2CCC1S2
InChIKey: XKBZSGBDUUAQKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.79, ALogP 4.07, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccc(F)c(Cl)c2)CC2CCC1S2
InChIKey: XYBHFHNDVVXMCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 312.79, ALogP 4.07, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1O2
InChIKey: DHXANQGCRAVCSQ-UWIFGHOZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-VNTKDNAESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)[C@@H]1N2C
InChIKey: NJIWTVLWXIINMO-RJGUCTMASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: ZNEBNWIAFHHHDT-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 556.13, ALogP 5.28, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccccc1)S2
InChIKey: URSLJTSAVDQEOL-YIOUJQMASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 262.37, ALogP 3.23, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)cc1)S2
InChIKey: WFKLTTYEMQEMKC-YIOUJQMASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 280.36, ALogP 3.37, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)cc1)S2
InChIKey: UUJITLYLQFNJAH-YIOUJQMASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.82, ALogP 3.88, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)[C@H]1N2C
InChIKey: NJIWTVLWXIINMO-IVQNAXQPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2[C@H](O)CC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: BGWLJJSQLYVDMU-IKZIGJDKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1[C@H]2[C@H](O)CC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: BGWLJJSQLYVDMU-OUCWGHPISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1
InChIKey: QCHBVNCZAUFLMJ-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 589.68, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)S2
InChIKey: RARSABFRLWAEFW-YIOUJQMASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 341.27, ALogP 3.99, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(I)cc1)S2
InChIKey: RKHTXUDMJQPFNA-YIOUJQMASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 388.27, ALogP 3.83, HBA 3, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-HNXNIXLTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2[C@H](O)CC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: BGWLJJSQLYVDMU-AYIXGAFQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1[C@H]2[C@H](O)CC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: BGWLJJSQLYVDMU-RHJZULMUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIKey: OVLMCLBVTLFJPW-LNUXAPHWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 326.22, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: WLZHGXRFLCIBPM-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 589.68, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)c(F)c1)S2
InChIKey: BMOQWQYTTPSFIG-HNXNIXLTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 298.35, ALogP 3.51, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc3ccccc3c1)S2
InChIKey: WTSYZPAQJJEYOS-IKJBURDNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 312.43, ALogP 4.38, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(F)c1)S2
InChIKey: LAPPTKYWFJMNFG-HNXNIXLTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.81, ALogP 4.02, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@@H]1N2C
InChIKey: OVLMCLBVTLFJPW-SBNLOKMTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.22, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: AMIHUYQKNJHXPT-BDHHQKMPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: BPKYYZPRHKGIFL-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 589.68, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)c(Cl)c1)S2
InChIKey: ZDTHOWSPDLUFRJ-HNXNIXLTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.81, ALogP 4.02, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccccc1)S2
InChIKey: URSLJTSAVDQEOL-HHTDUIENSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 262.37, ALogP 3.23, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)S2
InChIKey: WFKLTTYEMQEMKC-HHTDUIENSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 280.36, ALogP 3.37, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIKey: AMIHUYQKNJHXPT-YLSDRQSESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: DTNPKCVNXKBVJP-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 577.79, ALogP 5.92, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)S2
InChIKey: UUJITLYLQFNJAH-HHTDUIENSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 296.82, ALogP 3.88, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)S2
InChIKey: RARSABFRLWAEFW-HHTDUIENSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.27, ALogP 3.99, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)S2
InChIKey: RKHTXUDMJQPFNA-HHTDUIENSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 388.27, ALogP 3.83, HBA 3, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-JIIONDHNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-CMZCTZCXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: OHGGUUKIECOCBN-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 590.57, ALogP 5.93, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-DUHSPSEUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)c(F)c1)S2
InChIKey: BMOQWQYTTPSFIG-DUHSPSEUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 298.35, ALogP 3.51, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc3ccccc3c1)S2
InChIKey: WTSYZPAQJJEYOS-FPQWYMTMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.43, ALogP 4.38, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CO)ccc21
InChIKey: WXXFOOKYBIZMIY-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 516.62, ALogP 4.38, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: SYFRYRFSGBUDTO-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells assessed as effect on DAK-induced calcium flux
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 590.57, ALogP 5.93, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(F)c1)S2
InChIKey: LAPPTKYWFJMNFG-DUHSPSEUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.81, ALogP 4.02, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)c(Cl)c1)S2
InChIKey: ZDTHOWSPDLUFRJ-DUHSPSEUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 314.81, ALogP 4.02, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1[S+]2[O-]
InChIKey: CKWPMAZZBMOCAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.36, ALogP 2.3, HBA 3, HBD 0, PSA 49.36, QED 0.61