lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: NXTMDUWTQZXRRK-SIZHRBNOSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V6
Assay: Inhibitory activity against histone deacetylase (HDAC4) prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.69, ALogP 1.2, HBA 7, HBD 5, PSA 166.17, QED 0.15
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HXBBWXNGRCPZMD-WKNJGTSGSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V6
Assay: Inhibitory activity against histone deacetylase (HDAC4) prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 573.69, ALogP 1.15, HBA 7, HBD 4, PSA 157.38, QED 0.13
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCN(O)C=O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: HXBBWXNGRCPZMD-AQENTZESSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V6
Assay: Inhibitory activity against histone deacetylase (HDAC4) prepared from mouse melanoma B16/BL6 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 573.69, ALogP 1.15, HBA 7, HBD 4, PSA 157.38, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)C(N)=O
InChIKey: GXFOELVLPNGXIW-IBBLXCSCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was evaluated
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 847.92, ALogP -4.71, HBA 15, HBD 13, PSA 354.45, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: YLMMKCKBNBSMTL-PWRRRBSQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 was evaluated
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 685.78, ALogP -2.54, HBA 10, HBD 10, PSA 275.3, QED 0.07
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC1=O
InChIKey: JFIITURTLJMTOM-YYNDKXLMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1282.42
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@](C)(c2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(N)=O)c2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: MRGPBAZYRUEDDT-PTPRNMFZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1126.37
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@](C)(c2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@H](C(N)=O)c2ccc(O)cc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@@H](C)O)NC1=O
InChIKey: BBABDJYQAOTGDM-ICAZMPRUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1484.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: DYLVDRLBSNJJLQ-BFHYXJOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.89, ALogP 2.65, HBA 8, HBD 3, PSA 105.32, QED 0.68
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)ncnc32)C[C@@H]1O
InChIKey: YVCDHVIJLXJZCD-BFHYXJOUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 347.42, ALogP 1.6, HBA 8, HBD 3, PSA 105.32, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: JOAYOCQYPAGDGT-YNEHKIRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.86, ALogP 2.26, HBA 8, HBD 3, PSA 105.32, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: UHOYWVNHWOKOQC-SRUDYHKNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1339.47
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: OXFDSXJSRLFTMF-NWEJTYBPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1323.48
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: QZZVYFFNKFRZQH-WRFPIOLESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 1298.42
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: AKOGSKPWCBYRCU-UGSFNEPDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1325.45
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: JOVDCZXVGAWIKQ-TUIVOMIJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 1309.45
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: YDQFMQKHNPCEQF-BQUVCWLRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1322.48
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCNC(=O)c2ccc(C3=C4C=CC(N(C)C)=CC4OC4=CC(=[N+](C)C)C=CC43)c(C(=O)O)c2)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: XSTBAVMTSHGRBE-CMUMJJDBSA-O
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1382.61
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)CCSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: NBPSKZJBUIXUIP-SJFBFEMRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1296.45
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](c2ccc(O)cc2)NC(=O)C(O)CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](C(C)O)NC1=O
InChIKey: FKCHDAOTEPJVRR-GKEPVEEQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity for human Vasopressin V1a receptor
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 1312.45
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)C[C@@H]1O
InChIKey: YYOYZRBZIVNMFY-YNEHKIRRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 333.39, ALogP 1.21, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCCCC4)ncnc32)C[C@@H]1O
InChIKey: YOWPTGTZCCHDGN-RRFJBIMHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 361.45, ALogP 1.99, HBA 8, HBD 3, PSA 105.32, QED 0.76
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)C[C@@H]1O
InChIKey: VBGZTYNASPQLSI-QJPTWQEYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 319.37, ALogP 0.82, HBA 8, HBD 3, PSA 105.32, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: POVXZSUIRZLFEN-HBNTYKKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 353.81, ALogP 1.47, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)C[C@@H]1O
InChIKey: RHYFTJDTZCPQKS-HBNTYKKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 305.34, ALogP 0.43, HBA 8, HBD 3, PSA 105.32, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: AGLVJWCZPBFXMM-QJPTWQEYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 367.84, ALogP 1.86, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: PGIAFKJCINXBMF-IVZWLZJFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 339.78, ALogP 1.08, HBA 8, HBD 3, PSA 105.32, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(Cl)nc32)C[C@@H]1O
InChIKey: YJMBVALXDOYQIL-DJLDLDEBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor, was assessed from the ability to displace [3H]DPCPX (with 1 mM GTP) from rat cortical membranes.
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 325.76, ALogP 0.69, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=S
InChIKey: LQGXMSIIZGFDND-XLPZGREQSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Competitive inhibition of Mycobacterium tuberculosis TMPK by Lineweaver-Burk analysis
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 283.31, ALogP 1.17, HBA 6, HBD 2, PSA 116.01, QED 0.37
Compound (SMILES): CCC[C@@H](C(=O)N[C@@H](CCO)C(=O)O)N(C)C[C@@H](NC[C@@H](N)CS)[C@H](C)CC
InChIKey: HVZJXDZOBBNWBN-UUAJXVIYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 420.62, ALogP 0.3, HBA 7, HBD 6, PSA 127.92, QED 0.2
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@@H](N)CS
InChIKey: HTQHKXXZLMCPEX-BVJIBDCISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 484.73, ALogP 1.77, HBA 7, HBD 6, PSA 116.48, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC[C@@H](N)CS
InChIKey: KHPPZVJYPAXFML-AYWYSENESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 484.73, ALogP 2.07, HBA 7, HBD 5, PSA 107.69, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(=O)O)Cc1cccc2ccccc12)NC[C@@H](N)CS
InChIKey: RZBJVSPOAOKUHC-OLOOCYQZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 504.7, ALogP 1.86, HBA 7, HBD 6, PSA 127.92, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: CEJBPRKOKJPEIY-LFZDHENXSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.64, ALogP 0.4, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CCC[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O
InChIKey: RNGWPEFOFYHBDA-RBGFHDKUSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.59, ALogP -0.04, HBA 7, HBD 7, PSA 136.71, QED 0.18
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)CC(=O)N[C@@H](CCO)C(=O)O)NC[C@@H](N)CS
InChIKey: YIWYCKNKKUUWPT-YIYPIFLZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.54, ALogP -0.87, HBA 7, HBD 6, PSA 127.92, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H](CN(C)[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC)NC[C@@H](N)CS
InChIKey: WOMLPRIYJFYGGD-QWFUGVESSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 464.74, ALogP 1.92, HBA 7, HBD 5, PSA 107.69, QED 0.21
Compound (SMILES): CC[C@@H](C)[C@H](NC[C@@H](NC[C@@H](N)CS)[C@H](C)CC)C(=O)N[C@H]1CCOC1=O
InChIKey: SSUQYMRCKYEGEO-IKIFYQGPSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Activity against Geranylgeranyl transferase type I
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.61, ALogP 0.68, HBA 7, HBD 5, PSA 105.48, QED 0.23
Compound (SMILES): CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NCCCS
InChIKey: HCAOKPQDIXSPIN-HLAWJBBLSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 469.72, ALogP 3.14, HBA 6, HBD 4, PSA 81.67, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FTCVTRWEOQELKR-VARUNMFWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against HSV-1 Ribonucleoside diphosphate reductase was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 965.07, ALogP -3.64, HBA 14, HBD 14, PSA 416.97, QED 0.04
Compound (SMILES): C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: ZXTWNLGGKJOAMK-FQZMKSKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 binding affinity by displacement of radioligand [3H][DAla,MePhe,Gly-ol]enkephalin (DAGO) from rat brain membrane synaptosomes
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1036.11
Compound (SMILES): CC(=O)OC[C@@H]1O[C@H](O[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)C)C(C)C)C(=O)NCC(N)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ITHFVVNDRLMZIL-XNVUXVICSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 binding affinity by displacement of radioligand [3H][DAla,MePhe,Gly-ol]enkephalin (DAGO) from rat brain membrane synaptosomes
Measurement: Ki = 634.9 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1200.26
Compound (SMILES): c1ccc2cc(-n3nncc3-c3ccncc3)ccc2c1
InChIKey: FCDZUFRFVMBMLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.31, ALogP 3.48, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): c1ccc2cc(-c3nn[nH]c3-c3ccncc3)ccc2c1
InChIKey: MTQPZJROIXYNGB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): c1ccc2cc(-c3[nH]ncc3-c3ccncc3)ccc2c1
InChIKey: GLFSGNWAZDGYBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.32, ALogP 4.29, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc2cc(-c3ncncc3-c3ccncc3)ccc2c1
InChIKey: FYTQPCAWJIMNQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.33, ALogP 4.36, HBA 3, HBD 0, PSA 38.67, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(Nc2cc(C(F)(F)F)nc3ncnn23)cc1
InChIKey: QAWZBLSZJFEDEM-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.22, ALogP 3.91, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): CCc1c(C)nc2ncnn2c1Nc1ccc(C(C)C)cc1
InChIKey: HSKDDEMAAZUZGH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 295.39, ALogP 3.86, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): CCc1c(C)nc2ncnn2c1Nc1ccc(OC(F)(F)F)cc1
InChIKey: ASDLKSYAGDCGAT-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 337.31, ALogP 3.64, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): Cc1ccc(Nc2c3c(nc4ncnn24)CCC3)cc1F
InChIKey: NBQRWNDOUQGFIX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibiton Assay: For studying inhibition of Plasmodium or human DHODH enzyme, two assays that are in routine use are described, for example, in Baldwin, et al. (2002) JBiol Chem., 277, 41827-41834, and Baldwin, et al. (2005) J. Biol. Chem., 280. 21847-21853.Briefly, this colorimetric assay monitors the reduction of 2,6-dichloroindophenol (DCIP) at 600 nm (e = 18.8 mM-1cm-1) for measuring DHOD inhibition. The assay was carried out using a solution containing 100 mM HEPES, pH 8.0, 150 mM NaCl, 10% glycerol, 0.1% Triton X-100, 20 micro molar CoQD (coenzyme QD), 200 micro molar L-dihydroorotate, and 120 micro molar DCIP. Reactions are initiated by addition of enzyme to a final concentration in the range of about 5 nM to about 50 nM while maintaining the temperature of a circulating water bath at 25Â° C. Alternatively, for potent compounds, activity was determined by directly measuring the production of orotic acid at 296 nm (Îµ = 4.3 mM-1 cm-1).
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 283.31, ALogP 2.8, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3cccc2c13
InChIKey: VQYSTSIAUDPRJH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 230.23, ALogP 2.46, HBA 2, HBD 0, PSA 53.22, QED 0.7
Compound (SMILES): CCOC(=O)C1=C2C(=NC1=O)c1cccc3cccc2c13
InChIKey: CEEHIKQKZBQZLL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 using poly(Glu-Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 277.28, ALogP 2.5, HBA 3, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: OUZKGDVFUKUREZ-RUZYHRDJSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 572.51, ALogP -1.73, HBA 8, HBD 7, PSA 231.9, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-NQQHDEILSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: AJLLTXOUJGYGAA-NYYOCOOHSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 726.26, ALogP -4.56, HBA 20, HBD 11, PSA 390.05, QED 0.09
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: RNFGZTCOJKAIRF-OCIMBMBZSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 696.23, ALogP -3.92, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): CC(=O)N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: SMSKYAZAKPGTPK-CFRASDGPSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 767.31, ALogP -4.42, HBA 20, HBD 11, PSA 398.92, QED 0.08
Compound (SMILES): CCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NXRKGUXDYPFZFP-PEBGCTIMSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 877 nM (pChEMBL 6.059999942779541)
Descriptors: MW 527.21, ALogP -2.01, HBA 13, HBD 7, PSA 268.89, QED 0.13
Compound (SMILES): O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: BQIJGMRNEJCCQG-NMFUWQPSSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 589.28, ALogP -0.83, HBA 13, HBD 7, PSA 268.89, QED 0.12
Compound (SMILES): O=c1[nH]/c(=N\OCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: WREOTYWODABZMH-DTZQCDIJSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 603.31, ALogP -0.79, HBA 13, HBD 7, PSA 268.89, QED 0.09
Compound (SMILES): O=c1[nH]/c(=N\OCCCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: FAYLMQPZASAIOS-MWQQHZPXSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 617.33, ALogP -0.4, HBA 13, HBD 7, PSA 268.89, QED 0.09
Compound (SMILES): O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NLYVASMWOWKGJP-LXQIFKJMSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 740.24, ALogP -4.47, HBA 20, HBD 11, PSA 407.12, QED 0.08
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](F)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: IDFAEUCMIWFSPP-SAINOKEESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 728.25, ALogP -3.58, HBA 19, HBD 10, PSA 369.82, QED 0.09
Compound (SMILES): CCN1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3Br)c2)CC1
InChIKey: LKWNMPNQULFQLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibition of human 5HT4 receptor expressed in CHO cells after 5 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.41, ALogP 3.78, HBA 5, HBD 0, PSA 45.55, QED 0.58
Compound (SMILES): CCN1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: BSGWEWBSWAVORO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 386.5, ALogP 3.81, HBA 6, HBD 1, PSA 72.86, QED 0.58
Compound (SMILES): CCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: HMRUGEAVJFRORJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.53, ALogP 3.88, HBA 6, HBD 1, PSA 72.86, QED 0.55
Compound (SMILES): CCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: OYZYYVWBGXJDCM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.56, ALogP 4.27, HBA 6, HBD 1, PSA 72.86, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1
InChIKey: CXUFYCPSBOYQMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.54, ALogP 2.75, HBA 7, HBD 1, PSA 107, QED 0.53
Compound (SMILES): NC(=O)CCc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: XLIWJFSCQYQXAI-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 36587.9 nM (pChEMBL 4.440000057220459)
Descriptors: MW 486.55, ALogP 4.28, HBA 7, HBD 2, PSA 107.95, QED 0.38
Compound (SMILES): CC(C)n1nc(-c2ccc(Cl)c(Cl)c2)c2c(N)ncnc21
InChIKey: CQWRMHYRBJWJNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.2, ALogP 3.96, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): CC(C)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: GZTMFOCEFPOHGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 295.39, ALogP 3.78, HBA 5, HBD 1, PSA 69.62, QED 0.8
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: YTSDNPLOCDVGNB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 333.4, ALogP 3.82, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: MJOCJDMQRCJQJF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.42, ALogP 4.21, HBA 6, HBD 1, PSA 78.85, QED 0.6
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: DLIQQIYDZNPGLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Inhibition of human 5HT4 receptor expressed in CHO cells after 5 hrs by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.93, ALogP 3.42, HBA 5, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LSRYQOKRGOFRBD-WTBAQZMLSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of Ribosomal S6 kinase 2; Range is 5-10
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): CN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.O=C(O)/C=C\C(=O)O
InChIKey: YABYABUWFUDQKN-GUUGRXDUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity against cloned serotonin human transporter using 40-80 PM [125I]RTI
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN(C)[C@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: POFUCJDEJGFAAC-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1D receptor alpha expressed in CHO cells, by using [3H]5-HT as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 242.32, ALogP 2.4, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCCc1ccccc1)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: YXESVSAQXNVTIV-JOCHJYFZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.53, ALogP 5.18, HBA 2, HBD 1, PSA 36.1, QED 0.55
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: NLXASJVETPACMT-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 451.61, ALogP 4.51, HBA 4, HBD 1, PSA 73.48, QED 0.35
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Evaluated for the inhibition of adenylate cyclase at M2 receptor in rat heart
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: TUUMURVUDGZZQZ-GFCCVEGCSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against Endothelin-converting enzyme 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.37, ALogP 1.91, HBA 4, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC[C@H]2O
InChIKey: MAZCFXDIYXGRAD-RXMQYKEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibitory concentration against human carbonic anhydrase II (HCA II) after pre-incubation at 3 degree C
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 283.35, ALogP -0.39, HBA 6, HBD 2, PSA 114.53, QED 0.73
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: VTTUVOLMPNOBRT-LDLOPFEMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 612.77, ALogP 6.58, HBA 4, HBD 2, PSA 81.75, QED 0.24
Compound (SMILES): CN(C)CCNC(=O)C1=C[C@@]2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: OFQCVYOFPPDYDD-XIFFEERXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 554.67, ALogP 5.06, HBA 4, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4NC(=O)N32)CC1
InChIKey: FUCGAUZSWYLMRK-MRXNPFEDSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Compound is evaluated for binding affinity towards Alpha-2A adrenergic receptor using [3H]prazosin
Measurement: Ki = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CN=C3c4ccccc4N=C(SC)N32)CC1
InChIKey: DVYBIZHLZSDANU-QGZVFWFLSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Compound is evaluated for binding affinity towards Alpha-2A adrenergic receptor using [3H]prazosin
Measurement: Ki = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 421.57, ALogP 3.31, HBA 7, HBD 0, PSA 43.67, QED 0.76
Compound (SMILES): C#Cc1cncc([C@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-GFCCVEGCSA-N
Target: Acetylcholine receptor subunit delta (SINGLE PROTEIN), Torpedo californica
UniProt: P02718
Assay: The compound was tested on recombinant human alpha4-beta4 cell lines of HUman embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3[nH]c(/C=C/c4ccccc4)nc3C2=N1
InChIKey: IRVOHUFHTRNURC-WTNCMQEWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 321.38, ALogP 2.99, HBA 3, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): CC1CCN(CC[C@H]2CCCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: BDPXTGHWVMUJCT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT as radioligand.
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.59, ALogP 4.51, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CC[C@H]1CN2C(=O)N(C)c3[nH]c(-c4ccccc4)nc3C2=N1
InChIKey: RGDHRCXUMURWBJ-NSHDSACASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human recombinant Adenosine A3 receptor stably expressed in HEK293 cells by displacing [125I]AB-MECA radioligand
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): C[C@@H](NC(=O)OCCCc1c[nH]cn1)C1CCCCC1
InChIKey: UMLYSNLOCVQIRA-GFCCVEGCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 279.38, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: MKRDKFSQEPQZSX-LBPRGKRZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Binding affinity against Beta-2 adrenergic receptor in guinea pig lung membranes
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 363.39, ALogP 2.69, HBA 6, HBD 3, PSA 80.18, QED 0.71
Compound (SMILES): C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: FTMQGFFVKGHYEQ-QGZVFWFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 0.19-0.26
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.48, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): O=C(O)C[C@H]1CCNC1
InChIKey: OUENRUZPZZFMCA-RXMQYKEDSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): CC(C)(C)NC[C@@H](O)CON=C1c2ccccc2-c2ccccc21
InChIKey: DSKDPDQUXBBVRD-CQSZACIVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-1 adrenergic receptor in dog heart.
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.42, ALogP 3.19, HBA 4, HBD 2, PSA 53.85, QED 0.71
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)C1c2ccccc2Oc2ccccc21
InChIKey: DAIWBMZPSVQRCH-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Evaluated for the phosphatidyl inositol turnover at Muscarinic acetylcholine receptor M1 in rat cortex
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.4, ALogP 3.56, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
InChIKey: KJFXPPJDMGRIMI-FJXQXJEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The equilibrium dissociation constant of the inhibitor-enzyme complex of human carbonic anhydrase
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 310.42, ALogP 0.22, HBA 6, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)CC2.Cl
InChIKey: WIEOBFONCYEGGS-UTONKHPSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 4.3-7.3
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): C#CCN(C)[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: PJMHJXPXCJMDEB-PKLMIRHRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory concentration against Monoamine oxidase B of rat brain homogenates; value ranges from 5-28
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 286.38, ALogP 2.69, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C[C@H](N)Cc1ccc2c(c1)OCO2
InChIKey: NGBBVGZWCFBOGO-ZETCQYMHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins by liquid scintillation counting method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 1, PSA 44.48, QED 0.74
Compound (SMILES): COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC.Cl.Cl
InChIKey: FUNPLUUFCGTLEV-FJSYBICCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 479.6, ALogP 4.39, HBA 7, HBD 3, PSA 88.63, QED 0.26