lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: QTJDEJXKPAATAY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 337.38, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1F
InChIKey: MHSIRMSFRHMBDY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.37, ALogP 3.05, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: DLJKUEGEDDMTMQ-UHFFFAOYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of recombinant Yck2 in Candida albicans incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: ZYKHMDFAAIQNQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.47, ALogP 3.58, HBA 5, HBD 1, PSA 78.41, QED 0.57
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: GVLDTEKPXVTOGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: ZCFZBUNCKXEBAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: GIWVDIDTRYDGRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.04, ALogP 5.93, HBA 5, HBD 2, PSA 73.37, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccc3)s1)n2CCC(N)=O
InChIKey: JEDOYASWEYRMNO-WYMLVPIESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 549.66, ALogP 5.09, HBA 5, HBD 2, PSA 113.55, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccn3)s1)n2CCC(N)=O
InChIKey: BRNRCSOSJKNQDM-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 550.64, ALogP 4.49, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccnc3)s1)n2CCC(N)=O
InChIKey: XZJFODDAAMKPAO-PKNBQFBNSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 550.64, ALogP 4.49, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: XGFRRYAZOMJDQL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 367.41, ALogP 2.92, HBA 7, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1
InChIKey: TWPKWYDANODGCY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 324.34, ALogP 2.01, HBA 7, HBD 2, PSA 105.82, QED 0.76
Compound (SMILES): COCCOc1cncc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: LHFROBFAPLSYRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.42, ALogP 2.32, HBA 8, HBD 1, PSA 104.05, QED 0.63
Compound (SMILES): COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1
InChIKey: CYCJQENBXNRINR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 423.48, ALogP 1.62, HBA 9, HBD 1, PSA 107.29, QED 0.64
Compound (SMILES): N#Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: LQQPWBQKAOPXPO-UHFFFAOYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of N-terminal NLuc fused YCK2 (S37 to N345 residues) in Candida albicans transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of MN-Bodipy tracer by NanoBRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): NC(=O)OCCN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: RMXFQZCSLVEMPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 387.48, ALogP 1.53, HBA 6, HBD 2, PSA 96.59, QED 0.81
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccncc3)s1)n2CCC(N)=O
InChIKey: LOVYOVWDBZNEMK-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 550.64, ALogP 4.49, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): COc1ccccc1/C=C/c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: BZRXHTKYDDKURR-WYMLVPIESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.68, ALogP 5.1, HBA 6, HBD 2, PSA 122.78, QED 0.25
Compound (SMILES): COc1cccc(/C=C/c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)c1
InChIKey: XNWNYOMMFGHUSP-ACCUITESSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 579.68, ALogP 5.1, HBA 6, HBD 2, PSA 122.78, QED 0.25
Compound (SMILES): COc1ccc(/C=C/c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)cc1
InChIKey: WZSMWQDFBNKCKK-GXDHUFHOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 579.68, ALogP 5.1, HBA 6, HBD 2, PSA 122.78, QED 0.25
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccc3C(F)(F)F)s1)n2CCC(N)=O
InChIKey: NJRJGBUJDGGQDQ-ACCUITESSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 617.65, ALogP 6.11, HBA 5, HBD 2, PSA 113.55, QED 0.22
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc(C(F)(F)F)c3)s1)n2CCC(N)=O
InChIKey: NXQLBKKBIAWXOK-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 617.65, ALogP 6.11, HBA 5, HBD 2, PSA 113.55, QED 0.22
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccc(C(F)(F)F)cc3)s1)n2CCC(N)=O
InChIKey: CRDKYUCJRCSUIO-UKTHLTGXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 617.65, ALogP 6.11, HBA 5, HBD 2, PSA 113.55, QED 0.22
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccccc3N)s1)n2CCC(N)=O
InChIKey: GGBDCAWRVMVBPG-ACCUITESSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 564.67, ALogP 4.68, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc(N)c3)s1)n2CCC(N)=O
InChIKey: XPIBLFKCFTWPNY-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 564.67, ALogP 4.68, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc([N+](=O)[O-])c3)s1)n2CCC(N)=O
InChIKey: AKGWEJVJZZONQM-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 594.65, ALogP 5, HBA 7, HBD 2, PSA 156.69, QED 0.18
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccc(O)cc3)s1)n2CCC(N)=O
InChIKey: XXNTWFWDYGENJC-UKTHLTGXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 565.66, ALogP 4.8, HBA 6, HBD 3, PSA 133.78, QED 0.25
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cnccn3)s1)n2CCC(N)=O
InChIKey: HEGINKBXNHNCBA-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 551.63, ALogP 3.88, HBA 7, HBD 2, PSA 139.33, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/n3ccnc3)s1)n2CCC(N)=O
InChIKey: WJBUFDKGSWMSRI-SDNWHVSQSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 539.62, ALogP 3.75, HBA 7, HBD 2, PSA 131.37, QED 0.31
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells assessed as calcium mobilization by fluorescence spectrophotometry
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: IXMNYLMWWGRTJQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.4, ALogP 2.7, HBA 7, HBD 1, PSA 94.82, QED 0.76
Compound (SMILES): COC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: OIGKTTFTKCPYQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 354.37, ALogP 2.53, HBA 8, HBD 1, PSA 104.05, QED 0.77
Compound (SMILES): CCOC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: LZPFERLGKNQAQE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 368.4, ALogP 2.92, HBA 8, HBD 1, PSA 104.05, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2cncc(N3CCOCC3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: CPUAZCHEZPJRLH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)c1
InChIKey: XTLNRTXUFUFOCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatocytes
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.41, ALogP 3.46, HBA 5, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cn[nH]c3)s1)n2CCC(N)=O
InChIKey: CQYAVXIHIFJOCO-VQHVLOKHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 539.62, ALogP 3.82, HBA 6, HBD 3, PSA 142.23, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3cccc(N)n3)s1)n2CCC(N)=O
InChIKey: OSXNSJYAHZGKMH-ZRDIBKRKSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 565.66, ALogP 4.07, HBA 7, HBD 3, PSA 152.46, QED 0.26
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ncc(N)cn3)s1)n2CCC(N)=O
InChIKey: PGENIWTWTKBDBN-FMIVXFBMSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 566.65, ALogP 3.47, HBA 8, HBD 3, PSA 165.35, QED 0.26
Compound (SMILES): C=C(C)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: GFQUVJBKDRURHN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.59, ALogP 3.96, HBA 5, HBD 2, PSA 113.55, QED 0.41
Compound (SMILES): C/C(=C\C#N)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: CVIBKQQGYYKXTR-SFQUDFHCSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 512.6, ALogP 3.85, HBA 6, HBD 2, PSA 137.34, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: ONJXHXVTYOPVIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N)n2)nc(-n2nc(C)cc2C)n1
InChIKey: IJOJVQBWEGAGTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.36, ALogP 1.88, HBA 7, HBD 2, PSA 111.61, QED 0.76
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N(C)C)n2)nc(-n2nc(C)cc2C)n1
InChIKey: PZIMFNJQILPVJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 351.41, ALogP 2.37, HBA 7, HBD 1, PSA 88.83, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: FKWNFEDFTOOVQH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.45, ALogP 2.9, HBA 7, HBD 1, PSA 88.83, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1
InChIKey: FIMWAKPEWMTONO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 432.85, ALogP 4.12, HBA 5, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cccc2ccccc12
InChIKey: ZAMUQCLCZMDPSF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 377.39, ALogP 5.14, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccncc1
InChIKey: WXCYFVSQEDOICZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 328.31, ALogP 3.38, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIKey: ZSGSJOKPFNUESJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 purified from HEK293 cells by Western blot
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.43, ALogP 4.56, HBA 6, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): CCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: OMJUQONVNINAJG-MHZLTWQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.68, ALogP 6.05, HBA 4, HBD 2, PSA 78.09, QED 0.3
Compound (SMILES): CCCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: VVOQENFAZBJUSR-NDEPHWFRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 502.7, ALogP 6.44, HBA 4, HBD 2, PSA 78.09, QED 0.26
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccccc2F)cc1O
InChIKey: ZMWQCDQOVIPVCU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.41, ALogP 5.18, HBA 4, HBD 2, PSA 67.37, QED 0.48
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
InChIKey: ICLAYQQKWJGHBV-XJZMHMBSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at TLR4 in mouse RAW264.7 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 1446.12
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: HOOQLZPFGONGJY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 391.43, ALogP 3.87, HBA 8, HBD 1, PSA 82.8, QED 0.53
Compound (SMILES): COC(=O)/C=C(\C)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: USQZWDHUDUNEHI-BMRADRMJSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 545.62, ALogP 3.5, HBA 7, HBD 2, PSA 139.85, QED 0.26
Compound (SMILES): C/C(=C\c1ccccc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: WNVUNLDMOCSVGW-XUTLUUPISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 563.68, ALogP 5.48, HBA 5, HBD 2, PSA 113.55, QED 0.26
Compound (SMILES): C/C(=C\c1cccnc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: RMPKLJSKGHAHCY-LVZFUZTISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 564.67, ALogP 4.88, HBA 6, HBD 2, PSA 126.44, QED 0.28
Compound (SMILES): C/C(=C\c1ccncc1)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: VQYXTTQACQASPG-CZIZESTLSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 564.67, ALogP 4.88, HBA 6, HBD 2, PSA 126.44, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ccc(N)cc3)s1)n2CCC(N)=O
InChIKey: TYYQKQJBZPGYOQ-UKTHLTGXSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibition of calcium flux
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 564.67, ALogP 4.68, HBA 6, HBD 3, PSA 139.57, QED 0.24
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: KWQQYOALARJKSN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.48, ALogP 2.53, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: CQMWNSQCEMHNIW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.49, ALogP 2.05, HBA 8, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): COCCN(C)c1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)n1
InChIKey: DYRFUYFXUGUOIA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 395.47, ALogP 2.38, HBA 8, HBD 1, PSA 98.06, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)C(=O)NCN3c2ccccc2)nc1
InChIKey: BMXDSXPQVASKNI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 442.52, ALogP 2.85, HBA 6, HBD 3, PSA 103.59, QED 0.54
Compound (SMILES): COc1cc(OC)c(-c2cnco2)cc1C/C=C(\C)CCC(=O)O
InChIKey: MBKPQEZSHVAZRO-UUILKARUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 331.37, ALogP 3.71, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): NC(N)=NOCC[C@H](N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-VKHMYHEASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible nitric oxide synthetase in LPS-stimulated mouse ANA1 macrophages
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 176.18, ALogP -2.01, HBA 4, HBD 4, PSA 136.95, QED 0.17
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1
InChIKey: UHHRYINUVNKFTA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 393.45, ALogP 2.13, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): COC1CCN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)CC1
InChIKey: JENSDTKXNVHSSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 421.51, ALogP 2.91, HBA 8, HBD 1, PSA 98.06, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCC(O)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: NOMOVVSYFDZGOW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.48, ALogP 2.26, HBA 8, HBD 2, PSA 109.06, QED 0.68
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCN(CC)Cc1ccccc1OC)C3=O)Cc1ccccc1OC
InChIKey: LMHQZKRKCUDJFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE-induced amyloid beta (1-40) aggregation by thioflavin T formation assay
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 760.98, ALogP 8.21, HBA 8, HBD 0, PSA 99.7, QED 0.06
Compound (SMILES): COc1cc(CSc2nc3ccc(OC)cc3[nH]2)cc(OC)c1
InChIKey: WXFIODYGMHZQAT-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.41, ALogP 3.88, HBA 5, HBD 1, PSA 56.37, QED 0.7
Compound (SMILES): COc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1
InChIKey: WSFARKDYYPRFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.42, ALogP 5.02, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.Cl
InChIKey: OTAJVFDGTXCABK-IJVOEZGUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Displacement of [3H]vasopressin from rat vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCN1CCCCC1
InChIKey: HGSBSXZGQZUQQU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.59, ALogP 5.22, HBA 8, HBD 2, PSA 100.09, QED 0.41
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: CFQUBQIUHFUYLY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 427.55, ALogP 4.16, HBA 5, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: CHKGICCHQYDKNR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.58, ALogP 4.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-ZFWWWQNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: VXBRIAOTINONRK-FZMZJTMJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.39, ALogP 2, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: MGQRODBGBVCRHA-FZMZJTMJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 282.38, ALogP 2.3, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: XCOOHOIRZJLJRQ-WFASDCNBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from rat synaptosomal SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 276.41, ALogP 2.17, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): C=CCN(C(=O)[C@@]1(c2cccs2)C[C@H]1CN)C1CC1
InChIKey: OZOIMHBDGJFSOJ-NHYWBVRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.41, ALogP 2.14, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): Clc1cc(NCc2ccccc2)n2nccc2n1
InChIKey: IFDHYEGUTZWRTK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2S1
Assay: Inhibition of Kca2.2 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.71, ALogP 2.99, HBA 4, HBD 1, PSA 42.22, QED 0.73
Compound (SMILES): Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: TUVQBCVIGSAMTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.58, ALogP 4.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: JOHKRZVJVWMMNT-LRDDRELGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 2.64, HBA 5, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DBDIPFBJGDKNIO-FZMZJTMJSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from rat synaptosomal NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 262.38, ALogP 1.45, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DDNDQTODRFYZEU-WFASDCNBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1
InChIKey: ASCGGWXVCATSKL-YOEHRIQHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 298.41, ALogP 2.51, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: NQFGLOAYMPJLSZ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.51, ALogP 2.31, HBA 4, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nccs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: VTONGDFNEYFZND-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 411.52, ALogP 1.76, HBA 6, HBD 2, PSA 102.15, QED 0.75
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: FEXJEKNXTSHUSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-Epibatidine from human aplha3beta4 nAChR expressed in HEK293 cells pre-incubated for 5 mins followed by overnight incubation by radioligand liquid scintillation counter analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: UPTJWSNQGUAZJA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Activity at human recombinant histamine H2 receptor-Gsalpha fusion protein expressed in Sf9 cells by steady-state GTPase activity assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.48, ALogP 3.21, HBA 3, HBD 4, PSA 93.66, QED 0.28
Compound (SMILES): CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: RSSAPDUETMNSKF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 475.62, ALogP 4.48, HBA 6, HBD 2, PSA 91.56, QED 0.54
Compound (SMILES): CCNC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: UZFJLATVXCCZGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 504.66, ALogP 4.67, HBA 6, HBD 3, PSA 103.59, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: IUVAYOKBTWTIGY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 511.67, ALogP 3.9, HBA 7, HBD 2, PSA 108.63, QED 0.5
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CCN(c2ncccn2)C3)nc1
InChIKey: NFQREKHBSNHJAN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 511.66, ALogP 4.93, HBA 8, HBD 2, PSA 100.27, QED 0.37
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
InChIKey: GMEWMQLWXBFPOI-ZJZDTXIUSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity to neuromedin B receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1117.32
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(O)c3)C2)cc1
InChIKey: DKHZVOWFKMHNPB-WKDCXCOVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: DYZWIPDIDSFNLE-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 352.82, ALogP 5.08, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2cccs2)cc1)Oc1ccc(Cl)cc1
InChIKey: KCXRTOMBQGOLRH-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.85, ALogP 5.14, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3ncc(CO)s3)n2)c1
InChIKey: XZSYGIPHRZNQNN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.4, ALogP 3.45, HBA 6, HBD 2, PSA 70.93, QED 0.77
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C(=O)N[C@@H](C)CO)s3)n2)c1
InChIKey: PEGXADGTBNRSGV-ZDUSSCGKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 397.5, ALogP 3.38, HBA 7, HBD 3, PSA 100.03, QED 0.59
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CCO)C3)CC2)nc1
InChIKey: JXONLPOCIBGKJY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.63, ALogP 3.93, HBA 7, HBD 3, PSA 94.72, QED 0.47
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Oc1ccccc1
InChIKey: MIQFBVNMSNEFFS-VAWYXSNFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.31, ALogP 3.07, HBA 3, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc(OC)cc3)C2)cc1
InChIKey: LJYNEMRCASTSJC-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.65, ALogP 3.7, HBA 7, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(OC)c3)C2)cc1
InChIKey: CUWQWPONTQQRRZ-NMXAJACMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.65, ALogP 3.7, HBA 7, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccccc3OC)C2)cc1
InChIKey: FWDQHCMQPLYEEB-GPNIZQGCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 560.65, ALogP 3.7, HBA 7, HBD 4, PSA 129.23, QED 0.26
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3ccc4c(c3)OCO4)C2)cc1
InChIKey: VKXFSAYDXXXNGC-JKGBFCRXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 574.63, ALogP 3.42, HBA 8, HBD 4, PSA 138.46, QED 0.27
Compound (SMILES): Clc1cc(NCc2cccs2)n2nccc2n1
InChIKey: CYMQFMRIPVOICF-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 264.74, ALogP 3.06, HBA 5, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): O=C(O)[C@H](Cc1ccc(C(F)(F)F)cc1)Oc1ccc(Cl)cc1
InChIKey: GKKPZUKGEAWMMS-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 344.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIKey: SILANKVZJSUJHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human SKMEL-28 cells by immunoblotting method
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.52, ALogP 5.16, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1nccs1
InChIKey: SGQYOPBUMICDBU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Activity at human recombinant histamine H2 receptor-Gsalpha fusion protein expressed in Sf9 cells by steady-state GTPase activity assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.49, ALogP 2.66, HBA 5, HBD 4, PSA 106.55, QED 0.27