lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Nc1cn(Cc2ccccc2)c2cc(-c3cccnc3)cnc12
InChIKey: CGTYGFQYJLKEGQ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 371.44, ALogP 4.29, HBA 4, HBD 2, PSA 71.84, QED 0.55
Compound (SMILES): CCNC(=O)Nc1cn(CCOC)c2cc(-c3cccnc3)cnc12
InChIKey: VUEPAMRHIQDYCN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.4, ALogP 2.89, HBA 5, HBD 2, PSA 81.07, QED 0.72
Compound (SMILES): C=CCn1cc(NC(=O)NCC)c2ncc(-c3cccnc3)cc21
InChIKey: DTOHWENSHFJQMX-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 321.38, ALogP 3.43, HBA 4, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): CCNC(=O)Nc1cn(CC(O)CO)c2cc(-c3cccnc3)cnc12
InChIKey: SJXHDRBOVCPCJT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 355.4, ALogP 1.59, HBA 6, HBD 4, PSA 112.3, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cn(C2C=CCCC2)c2cc(-c3cccnc3)cnc12
InChIKey: FUOXGNXVVQDOGU-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 361.45, ALogP 4.52, HBA 4, HBD 2, PSA 71.84, QED 0.67
Compound (SMILES): CCNC(=O)Nc1cn(C2CCCCC2)c2cc(-c3cccnc3)cnc12
InChIKey: JNGPPHHIJZNFON-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.47, ALogP 4.74, HBA 4, HBD 2, PSA 71.84, QED 0.7
Compound (SMILES): CCNC(=O)Nc1cn(C2CCN(C)CC2)c2cc(-c3cccnc3)cnc12
InChIKey: UFKGTBGAMSKNEO-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.48, ALogP 3.51, HBA 5, HBD 2, PSA 75.08, QED 0.73
Compound (SMILES): CCNC(=O)Nc1cn(C2CCN(C)C2=O)c2cc(-c3cccnc3)cnc12
InChIKey: ZFKMXFSDIMHLLR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.44, ALogP 2.64, HBA 5, HBD 2, PSA 92.15, QED 0.73
Compound (SMILES): CCNC(=O)Nc1cn(C(=O)c2ccccn2)c2cc(-c3cccnc3)cnc12
InChIKey: YUJVUQXXHKPJNH-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.42, ALogP 3.32, HBA 6, HBD 2, PSA 101.8, QED 0.56
Compound (SMILES): C=CC(=O)n1cc(NC(=O)NCC)c2ncc(-c3cccnc3)cc21
InChIKey: VTLZYKSYKDUFJI-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.37, ALogP 3.07, HBA 5, HBD 2, PSA 88.91, QED 0.72
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(Cl)cn2)c2cc(-c3cnc(C#N)nc3)cnc12
InChIKey: YBAHYYJLKOIXFW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.84, ALogP 2.94, HBA 8, HBD 2, PSA 134.3, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(Cl)cn2)c2cc(-c3cccnc3F)cnc12
InChIKey: CECNWRVESXRVHW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.83, ALogP 3.81, HBA 6, HBD 2, PSA 97.62, QED 0.5
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-n3cnc(C(=O)NC4CC4)c3)cnc12
InChIKey: YKRKUHQNUKKNJV-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 431.46, ALogP 2.03, HBA 8, HBD 3, PSA 131.65, QED 0.43
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncccn2)c2cc(-c3ccn(C)c(=O)c3)cnc12
InChIKey: PRJJVGQRVGJLKR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.42, ALogP 2.32, HBA 7, HBD 2, PSA 106.73, QED 0.56
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(C)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12
InChIKey: VVTCBHKDMOUUNZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.45, ALogP 2.63, HBA 7, HBD 2, PSA 106.73, QED 0.54
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(Cl)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12
InChIKey: WPRFMKOJYNCPRW-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.86, ALogP 2.98, HBA 7, HBD 2, PSA 106.73, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(CC)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12
InChIKey: YHEOKQHTQNPMRK-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 417.47, ALogP 2.89, HBA 7, HBD 2, PSA 106.73, QED 0.52
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(C)c(=O)c3)cnc12
InChIKey: AIWNIXFVIBRJOR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.32, ALogP 3.09, HBA 7, HBD 2, PSA 106.73, QED 0.48
Compound (SMILES): CCNC(=O)Nc1cn(-c2ncc(Br)cn2)c2cc(-c3ccn(CCO)c(=O)c3)cnc12
InChIKey: HMINUNKKLNSQRF-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 498.34, ALogP 2.54, HBA 8, HBD 3, PSA 126.96, QED 0.38
Compound (SMILES): CCNC(=O)Nc1nc(CO)c(-c2ccc[nH]2)s1
InChIKey: YLSYQKDIZQYYGN-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.33, ALogP 1.77, HBA 4, HBD 4, PSA 90.04, QED 0.68
Compound (SMILES): CCNC(=O)Nc1nc(/C=C/c2cccnc2)c(-c2ccc[nH]2)s1
InChIKey: KXSSNSOHTLLWNT-BQYQJAHWSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA GyraseB ATPase activity using linear pBR322 DNA as substrate incubated for 30 mins by fluorescence polarization analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 339.42, ALogP 3.85, HBA 4, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2cccc(Cl)c2)n1
InChIKey: RMKHEUCPGRANOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 281.75, ALogP 4.05, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): Nc1nc(-c2cccc(Cl)c2)cc(-c2ccco2)n1
InChIKey: ZVCBYIQZQHPLLU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 271.71, ALogP 3.64, HBA 4, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(Cl)c3)nc(N)n2)o1
InChIKey: PBBPDCBPFABILG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.73, ALogP 3.95, HBA 4, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): COc1cccc(-c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: NUWYXYRHEIVRDS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 267.29, ALogP 2.99, HBA 5, HBD 1, PSA 74.17, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(C)o3)nc(N)n2)c1
InChIKey: GRBUZKPUGSSELJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 281.31, ALogP 3.3, HBA 5, HBD 1, PSA 74.17, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(C)o3)nc(N)n2)cc1OC
InChIKey: QJCCGKDDNSYIME-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 311.34, ALogP 3.31, HBA 6, HBD 1, PSA 83.4, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(N)n2)o1
InChIKey: AAFPITMZIGAOIF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in Sprague-Dawley rat whole brain membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 285.73, ALogP 3.95, HBA 4, HBD 1, PSA 64.94, QED 0.77
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)cc(-c2ccco2)n1
InChIKey: XVJJXEMMIJGJPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 255.25, ALogP 3.12, HBA 4, HBD 1, PSA 64.94, QED 0.76
Compound (SMILES): CCn1c(=O)c2[nH]c(/C=C/c3ccc(OC)c(OC)c3)nc2n(CC)c1=O
InChIKey: IZFYJVITWLNDJA-CSKARUKUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.41, ALogP 2.11, HBA 7, HBD 1, PSA 91.14, QED 0.72
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCOCC4)c3)nc(N)n2)o1
InChIKey: QIFBQOZLXFZMLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 364.41, ALogP 2.77, HBA 6, HBD 1, PSA 94.48, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCN(C)CC4)c3)nc(N)n2)o1
InChIKey: KIQWDTMLZNTNSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 377.45, ALogP 2.68, HBA 6, HBD 1, PSA 88.49, QED 0.75
Compound (SMILES): CCN1CCN(C(=O)c2cccc(-c3cc(-c4ccc(C)o4)nc(N)n3)c2)CC1
InChIKey: UQWBHMRNMCLLLN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.48, ALogP 3.07, HBA 6, HBD 1, PSA 88.49, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCCC4)c3)nc(N)n2)o1
InChIKey: PBMSGYLASRAPFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 362.43, ALogP 3.92, HBA 5, HBD 1, PSA 85.25, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(C(=O)N4CCCC4)c3)nc(N)n2)o1
InChIKey: JYVLYFJUIUVRCK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from adenosine A2A receptor in Sprague-Dawley rat striatal membranes after 1 hr by scintillation counting analysis
Measurement: Ki = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 348.41, ALogP 3.53, HBA 5, HBD 1, PSA 85.25, QED 0.78
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NC(C)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VQUPRWGMQYINPZ-VZRYQZALSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at DOR (unknown origin) assessed as inhibition constant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1120.21
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(CCNCCc3cccc(Cl)c3)cc2n1
InChIKey: WFQULWZJBCEQEF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.84, ALogP 3.85, HBA 3, HBD 2, PSA 50.94, QED 0.68
Compound (SMILES): CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: BXHUVAFJQCSRIE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 321.42, ALogP 3.5, HBA 4, HBD 1, PSA 51.38, QED 0.75
Compound (SMILES): CNCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: WVAVHJZTRMYZQB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 307.4, ALogP 3.16, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): CN(C)Cc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YBQMWLLRLIGAAD-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 307.4, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): CNCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YQSBFISINXPDKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): Cl.Cl.NCc1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: MICTXPNDDYVITL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 279.34, ALogP 2.85, HBA 4, HBD 2, PSA 74.16, QED 0.77
Compound (SMILES): Cl.Cl.Nc1ccc2ccc(COc3cccnc3)cc2n1
InChIKey: UURXBAWZGYVFSO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 251.29, ALogP 2.79, HBA 4, HBD 1, PSA 61.03, QED 0.78
Compound (SMILES): CN(C)c1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: AWFWVXRHZKWUKE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki > 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 293.37, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.8
Compound (SMILES): CN(C)CCCc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: IYJHVLSTLKYBPQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 335.45, ALogP 3.89, HBA 4, HBD 1, PSA 51.38, QED 0.71
Compound (SMILES): CN(C)CCOc1cccc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl
InChIKey: YNKZIBFLNGRDOZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 337.42, ALogP 3.34, HBA 5, HBD 1, PSA 60.61, QED 0.72
Compound (SMILES): CN(C)Cc1ccc(OCc2ccc3ccc(N)nc3c2)cc1.Cl.Cl
InChIKey: HAQSFXWPRNSFLH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 307.4, ALogP 3.46, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): CNCc1ccc(OCc2ccc3ccc(N)nc3c2)cc1.Cl.Cl
InChIKey: DKNVOXSKEYKRRS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 293.37, ALogP 3.12, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CN(C)Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl
InChIKey: OWMNSJZHKZKUAJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 306.41, ALogP 3.49, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CNCc1cccc(NCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl
InChIKey: UKEPSFQJBILELF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of wild type recombinant rat nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 292.39, ALogP 3.15, HBA 4, HBD 3, PSA 62.97, QED 0.68
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1F.Cl.Cl
InChIKey: UQCIKNKGXSVWJL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 311.36, ALogP 3.25, HBA 4, HBD 2, PSA 60.17, QED 0.76
Compound (SMILES): CNCc1cc(OCc2ccc3ccc(N)nc3c2)ccc1Cl.Cl.Cl
InChIKey: YLIQNSDDJGJSMW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): CNCc1cncc(OCc2ccc3ccc(N)nc3c2)c1.Cl.Cl.Cl
InChIKey: RDBIEICONZKFIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 294.36, ALogP 2.51, HBA 5, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): CNC(C)c1cccc(OCc2ccc3ccc(N)nc3c2)c1
InChIKey: MPMUOUASVMFOCO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant murine iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 307.4, ALogP 3.68, HBA 4, HBD 2, PSA 60.17, QED 0.75
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: QOCIPUHZHXLQMK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in human T98G cells incubated for 60 mins by immunofluorescence assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 596.4, ALogP 3.86, HBA 4, HBD 1, PSA 86.37, QED 0.36
Compound (SMILES): O=C(c1cccc(I)c1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: BXSRLXZDPDFDTP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 596.4, ALogP 3.86, HBA 4, HBD 1, PSA 86.37, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1I
InChIKey: UEXLZKRRXDGMSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 610.43, ALogP 4.16, HBA 4, HBD 1, PSA 86.37, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1I
InChIKey: JAMUUQKHUDQIOR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 10 mins using biotinylated NAD+ and activated DNA by colorimetric assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 626.43, ALogP 3.86, HBA 5, HBD 1, PSA 95.6, QED 0.34
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)ccc(F)c2F)nc1
InChIKey: GLURMROUHGYRED-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.53, HBA 4, HBD 1, PSA 42.74, QED 0.53
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2ccc(F)cc2F)nc1
InChIKey: DTQCPVMYKXVJRV-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.31, ALogP 4.39, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cc(F)cc2F)nc1
InChIKey: RLYFWFGERVZBGJ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.53, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2c(F)cncc2F)nc1
InChIKey: DQSWFCKIRZAYPZ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 369.3, ALogP 3.79, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Cc1cccc(F)c1CNc1ccc(-c2cc(C(F)(F)F)nn2C)cn1
InChIKey: YCLZESJJLPHDMB-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 364.35, ALogP 4.56, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2ccccc2F)nc1
InChIKey: WCLROHKKQYMCOA-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 351.31, ALogP 3.65, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cn1
InChIKey: DWSTXONOVMIFSC-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 422.28, ALogP 5.2, HBA 4, HBD 1, PSA 42.74, QED 0.59
Compound (SMILES): Fc1cc(F)c(CNc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cn2)c(F)c1
InChIKey: YJQZXLGMJDQQKZ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 440.27, ALogP 5.33, HBA 4, HBD 1, PSA 42.74, QED 0.56
Compound (SMILES): Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)cccc2F)nc1
InChIKey: QAWJFNWFRINMMU-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.31, ALogP 4.48, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cc1nc(C(F)(F)F)cn1-c1ccc(NCc2c(F)cc(F)cc2F)nc1
InChIKey: GUKIOYBVVCEJCO-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.62, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cccc2F)nc1
InChIKey: CSLPAGRKXQMDMT-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.31, ALogP 4.48, HBA 4, HBD 1, PSA 42.74, QED 0.69
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cc(F)cc2F)nc1
InChIKey: CIGKJEOMTUZQNT-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 386.3, ALogP 4.62, HBA 4, HBD 1, PSA 42.74, QED 0.67
Compound (SMILES): COc1cc(F)c(CNc2ccc(-n3nc(C(F)(F)F)cc3C)cn2)c(F)c1
InChIKey: WOLMWVRDIPTCLL-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 398.33, ALogP 4.49, HBA 5, HBD 1, PSA 51.97, QED 0.64
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cncc2F)nc1
InChIKey: LJGOMWPSOZEKFN-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 369.3, ALogP 3.88, HBA 5, HBD 1, PSA 55.63, QED 0.71
Compound (SMILES): Fc1cccc(F)c1CNc1ncc(Oc2ccccc2C(F)(F)F)cn1
InChIKey: JZNFJBJFKXHYMF-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 381.3, ALogP 5.18, HBA 4, HBD 1, PSA 47.04, QED 0.62
Compound (SMILES): COc1cc(F)c(CNc2ncc(-c3cc4c(cc3C)OC(F)(F)O4)cn2)c(F)c1
InChIKey: OJVCSYNMLMXRSI-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 421.35, ALogP 4.67, HBA 6, HBD 1, PSA 65.5, QED 0.6
Compound (SMILES): COc1cc(C)c(-c2cnc(NCc3c(F)cccc3F)nc2)cn1
InChIKey: AYUGLQZBCOPLGZ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 342.35, ALogP 3.75, HBA 5, HBD 1, PSA 59.93, QED 0.77
Compound (SMILES): Cc1cc(Cl)ncc1-c1cnc(NCc2c(F)cc(Cl)cc2F)nc1
InChIKey: XEBPJLJFEYTPLW-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 381.21, ALogP 5.04, HBA 4, HBD 1, PSA 50.7, QED 0.64
Compound (SMILES): Fc1cc(F)c(CNc2ccc(Oc3ccccc3C(F)(F)F)cn2)c(F)c1
InChIKey: QBVZCSYXVKIVPB-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 398.31, ALogP 5.92, HBA 3, HBD 1, PSA 34.15, QED 0.54
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(Oc2ccccc2C(F)(F)F)cn1
InChIKey: IIWONUIHDVIBFE-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 380.32, ALogP 5.78, HBA 3, HBD 1, PSA 34.15, QED 0.57
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(NCc2ccccc2F)nc1N
InChIKey: TZZBLKWQCQDEOH-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 365.33, ALogP 3.83, HBA 5, HBD 2, PSA 68.76, QED 0.69
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: NINBBPOPLGIVTA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: PZOQSUYOGAZBNF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) expressed in Escherichia coli using biotin-(E4Y)3 substrate
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 482.39, ALogP 4.29, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: KUMWEOKYYMWAOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 2.48, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): CCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: DMUCACNEVTYOKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 366.35, ALogP 2.23, HBA 5, HBD 2, PSA 104.81, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: RIXBELCZPVCZHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 380.38, ALogP 2.62, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): CCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: CTWASYGJJOSPKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 3.01, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CC(C)CS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: AEMCSPSTQZQJSA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 394.4, ALogP 2.86, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): CCCC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: XUAKHGDXKXJYFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 408.43, ALogP 3.4, HBA 5, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: ISMBRRPDCJTJQN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 3.15, HBA 5, HBD 2, PSA 104.81, QED 0.63
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)C2CCCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: SASAAWYRQFDQHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 3.54, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)CC(F)(F)F)c1F)c1c[nH]c2ncncc12
InChIKey: GWIUFOLAUQBTGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 420.32, ALogP 2.77, HBA 5, HBD 2, PSA 104.81, QED 0.49
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)CCC(F)(F)F)c1F)c1c[nH]c2ncncc12
InChIKey: YDCUMQYWHIIQBG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 434.35, ALogP 3.16, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncncc23)c1F
InChIKey: NNQNWHSVIZPCDA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 381.36, ALogP 1.69, HBA 5, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)N2CCCC2)c1F)c1c[nH]c2ncncc12
InChIKey: JNWABAXVUQVDAF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 2.22, HBA 5, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)N2CCOCC2)c1F)c1c[nH]c2ncncc12
InChIKey: KLJWTCJVQRIKLM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Fms (unknown origin)
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 423.4, ALogP 1.46, HBA 6, HBD 2, PSA 117.28, QED 0.6
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccccn2)c1F)c1c[nH]c2ncncc12
InChIKey: KDXAZDOPVLUKQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 415.38, ALogP 2.66, HBA 6, HBD 2, PSA 117.7, QED 0.48
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: VOPWYDKYPKPZAM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncncc12
InChIKey: YZPVZLONZRILKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 432.38, ALogP 3.41, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncncc12
InChIKey: WIKFKAUWDRVREJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 3.55, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): CC(O)CN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1
InChIKey: HMPVZSQFMQBWOO-YYCMZWRXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino acids) using N- terminal His-tagged MKK4 K131M substrate incubated for 60 mins by TR-FRET assay
Measurement: Ki = 4.18 nM (pChEMBL 8.380000114440918)
Descriptors: MW 417.46, ALogP 2.63, HBA 7, HBD 2, PSA 97.39, QED 0.71
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4cnn(C)c4)cn23)ccc1O
InChIKey: COCWUAGXJWMRIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 321.34, ALogP 2.51, HBA 7, HBD 1, PSA 77.47, QED 0.63
Compound (SMILES): O=C(CNc1cccc(Cl)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: SGPKBJQYKUQGKV-DENHBWNVSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 357.63, ALogP 3.6, HBA 4, HBD 2, PSA 66.38, QED 0.63
Compound (SMILES): O=C(CNc1cccc(F)c1)N/N=C/c1c(Cl)cncc1Cl
InChIKey: KWGIZLMNJXFPFV-DENHBWNVSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of GRK3 (unknown origin) after 90 to 120 mins by Kinase-Glo assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 341.17, ALogP 3.09, HBA 4, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: WXQJLYIEDLXERF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human C-raf using biotin-MEK1 substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.39, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncncc34)c2F)cc1
InChIKey: YPTKGBCGUFSSDU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 4.22, HBA 5, HBD 2, PSA 104.81, QED 0.41
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(OC(F)F)c2)c1F)c1c[nH]c2ncncc12
InChIKey: QRKHMWQXURSMLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 480.4, ALogP 3.87, HBA 6, HBD 2, PSA 114.04, QED 0.31
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)c2ccc(OC(F)F)cc2)c1F)c1c[nH]c2ncncc12
InChIKey: BZQBRQKHSIDFMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-raf V600E mutant (unknown origin) expressed in Sf9 cells using biotin-MEK1substrate incubated for 1 hr
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 480.4, ALogP 3.87, HBA 6, HBD 2, PSA 114.04, QED 0.31