lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=c1c(C(N)=O)cc(Br)cn1Cc1ccccc1
InChIKey: GQULVLPXMMGBTN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.16, ALogP 1.88, HBA 3, HBD 2, PSA 71.87, QED 0.89
Compound (SMILES): N=c1c(C(N)=O)cccn1Cc1ccccc1
InChIKey: RTZKFSMKJOYJDU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 227.27, ALogP 1.11, HBA 3, HBD 2, PSA 71.87, QED 0.81
Compound (SMILES): CC(C)(C)Cn1cc(Cl)cc(C(N)=O)c1=N
InChIKey: OAIFVLZJGAOXDL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 241.72, ALogP 1.77, HBA 3, HBD 2, PSA 71.87, QED 0.81
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1-c1ccccc1
InChIKey: YYKLGNMMVHVZKZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki > 940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 247.69, ALogP 1.71, HBA 3, HBD 2, PSA 71.87, QED 0.83
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1ccco1
InChIKey: GKRXIRVPMSBCNE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.67, ALogP 1.36, HBA 4, HBD 2, PSA 85.01, QED 0.86
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1ccccn1
InChIKey: WTLDPFVLKBMAMF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 262.7, ALogP 1.16, HBA 4, HBD 2, PSA 84.76, QED 0.87
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1cccnc1
InChIKey: PSTXIXGMWIDHCH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.7, ALogP 1.16, HBA 4, HBD 2, PSA 84.76, QED 0.87
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1CCc1ccccc1
InChIKey: IKEPFJUGTDZPQK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 275.74, ALogP 1.96, HBA 3, HBD 2, PSA 71.87, QED 0.88
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1CCCc1ccccc1
InChIKey: JKYNEQADZCMBDB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 289.77, ALogP 2.35, HBA 3, HBD 2, PSA 71.87, QED 0.87
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1ccccc1Cl
InChIKey: WLIXTBBQATXYEZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 296.16, ALogP 2.42, HBA 3, HBD 2, PSA 71.87, QED 0.9
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1cccc(Cl)c1
InChIKey: XBOZRWCAHANAOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 296.16, ALogP 2.42, HBA 3, HBD 2, PSA 71.87, QED 0.9
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1ccc(Cl)cc1
InChIKey: FTLQLJNUXOEDBT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 296.16, ALogP 2.42, HBA 3, HBD 2, PSA 71.87, QED 0.9
Compound (SMILES): Cc1cccc(Cn2cc(Cl)cc(C(N)=O)c2=N)c1
InChIKey: KBEVXKDCQJCJGD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 275.74, ALogP 2.08, HBA 3, HBD 2, PSA 71.87, QED 0.88
Compound (SMILES): COc1cccc(Cn2cc(Cl)cc(C(N)=O)c2=N)c1
InChIKey: VVNOTQFWNHHUSA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 291.74, ALogP 1.78, HBA 4, HBD 2, PSA 81.1, QED 0.9
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1cccc(C(N)=O)c1
InChIKey: OOTPLXIDOHXHJG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 304.74, ALogP 0.87, HBA 4, HBD 3, PSA 114.96, QED 0.78
Compound (SMILES): N#Cc1cccc(Cn2cc(Cl)cc(C(N)=O)c2=N)c1
InChIKey: DYAJWGPPARHWFY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 286.72, ALogP 1.64, HBA 4, HBD 2, PSA 95.66, QED 0.9
Compound (SMILES): CS(=O)(=O)c1cccc(Cn2cc(Cl)cc(C(N)=O)c2=N)c1
InChIKey: DNFZOZVDACIQML-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 339.8, ALogP 1.17, HBA 5, HBD 2, PSA 106.01, QED 0.87
Compound (SMILES): CC(c1cccc(Cl)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: SKIZGDRYVAZRAY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 310.18, ALogP 2.98, HBA 3, HBD 2, PSA 71.87, QED 0.9
Compound (SMILES): CC(c1cccc(S(C)(=O)=O)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: NTDQMORGMOXXNC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.83, ALogP 1.73, HBA 5, HBD 2, PSA 106.01, QED 0.87
Compound (SMILES): CC(c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: CDJPHTNUARAVMH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): C[C@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: CDJPHTNUARAVMH-SECBINFHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: alpha2B Eurofins-Panlabs ligand profiling
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): C[C@@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N
InChIKey: CDJPHTNUARAVMH-VIFPVBQESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding assay (ADRA1D)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 300.75, ALogP 2.2, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1ccc(C(N)=O)c(Cl)c1
InChIKey: GEAAIQLKZQDRFZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 339.18, ALogP 1.52, HBA 4, HBD 3, PSA 114.96, QED 0.78
Compound (SMILES): N=c1c(C(N)=O)cc(Cl)cn1Cc1cc(Cl)cc(C(N)=O)c1
InChIKey: ZHZMAYBVZXVQGM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 339.18, ALogP 1.52, HBA 4, HBD 3, PSA 114.96, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cc(Cl)cc(C(N)=O)c2=N)cc1Cl
InChIKey: YAERHKBSDCXICN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 374.25, ALogP 1.83, HBA 5, HBD 2, PSA 106.01, QED 0.85
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(Cn2cc(Cl)cc(C(N)=O)c2=N)c1
InChIKey: BGAKUHVSAPLQTR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 374.25, ALogP 1.83, HBA 5, HBD 2, PSA 106.01, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1Cn1cc(Cl)cc(C(N)=O)c1=N
InChIKey: CVBJUEIAUOTXLV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 374.25, ALogP 1.83, HBA 5, HBD 2, PSA 106.01, QED 0.85
Compound (SMILES): N#Cc1ccc(Cn2cc(Cl)cc(C(N)=O)c2=N)cc1Cl
InChIKey: HESCRTFDZPXQLC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 321.17, ALogP 2.29, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): N#Cc1cc(Cl)cc(Cn2cc(Cl)cc(C(N)=O)c2=N)c1
InChIKey: MARZJWNTQZSLPB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 321.17, ALogP 2.29, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): N#Cc1ccc(Cl)cc1Cn1cc(Cl)cc(C(N)=O)c1=N
InChIKey: JWTJHVQMANTACG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of 7-methoxy-[3H]-prazosin from human alpha1D adrenergic receptor expressed in CHO-K1 cell membranes incubated for 60 mins by liquid scintillation counting analysis
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 321.17, ALogP 2.29, HBA 4, HBD 2, PSA 95.66, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(-c3cnc4ccccc4c3)ccc2N2CCN(C)CC2)c1
InChIKey: SGTMEYAZQRHDJV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 436.56, ALogP 5.21, HBA 4, HBD 1, PSA 48.47, QED 0.48
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
InChIKey: GJFKROIMAOLXMH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 368.44, ALogP 3.22, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc(C)c1F
InChIKey: WNRFCVFYUVINJG-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.43, ALogP 3.35, HBA 5, HBD 1, PSA 78.72, QED 0.64
Compound (SMILES): Cc1c(F)c(C)c(F)c(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1F
InChIKey: YVCXIHVVYPEYGI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.41, ALogP 3.63, HBA 5, HBD 1, PSA 78.72, QED 0.6
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: LXARWAORRXUDTM-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.37, ALogP 2.31, HBA 6, HBD 2, PSA 111.58, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)CCO4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: UAMABNCJOIOIEH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 498.51, ALogP 4, HBA 5, HBD 2, PSA 77.67, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4ccccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: BHSUCGLRVZHATB-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 507.52, ALogP 4.61, HBA 5, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4[nH]ccc4c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: YQJXVMGEVOIIMV-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.51, ALogP 4.55, HBA 4, HBD 3, PSA 84.23, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: DJOVLOYCGXNVPI-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 (unknown origin)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.6, ALogP 3.9, HBA 6, HBD 2, PSA 80.91, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)c2)cn1
InChIKey: OJAXIKLEQGASLZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 514.51, ALogP 3.42, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(N)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: QAFVKRAWTPAXFL-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.47, ALogP 3.04, HBA 6, HBD 3, PSA 107.35, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3ccc(N)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: SSJVLCZVKGGJJO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.48, ALogP 3.65, HBA 5, HBD 3, PSA 94.46, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
InChIKey: YKVQAEICJDUVNC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in Escherichia coli BL21(DE3)-V2R-pRARE2 cells by surface plasmon resonance analysis
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 559.59, ALogP 2.59, HBA 8, HBD 2, PSA 98.73, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCC1
InChIKey: LTTBUKSBLZYYJW-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.47, ALogP 4.01, HBA 7, HBD 2, PSA 79.74, QED 0.61
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCC1
InChIKey: NULPHCWCUXSUMK-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4.4, HBA 7, HBD 2, PSA 79.74, QED 0.52
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCCC1
InChIKey: TYNDNMHQUWAXLU-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.49, ALogP 4.4, HBA 7, HBD 2, PSA 79.74, QED 0.58
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCCC1
InChIKey: NTMPIAZHIGNFJM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 440.52, ALogP 4.79, HBA 7, HBD 2, PSA 79.74, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCNCC1
InChIKey: MGXSMRPRPKBBNM-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 2.82, HBA 8, HBD 3, PSA 91.77, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCNCC1
InChIKey: NHJZZRYIRFTMKI-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 441.51, ALogP 3.21, HBA 8, HBD 3, PSA 91.77, QED 0.46
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCCNCC1
InChIKey: ZAKPGDWGZJANCD-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 441.51, ALogP 3.21, HBA 8, HBD 3, PSA 91.77, QED 0.51
Compound (SMILES): COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCCN1CCCNCC1
InChIKey: NTDCKDIQTMHRAC-UHFFFAOYSA-N
Target: Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant KIF5B/RET (unknown origin) expressed in IL3 deficient BAF3 cells assessed as reduction in cell viability after 48 hrs by CellTiter-Glo assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 455.53, ALogP 3.6, HBA 8, HBD 3, PSA 91.77, QED 0.44
Compound (SMILES): CCc1cc(-c2noc(-c3cnc(C4CCCC4)c(OC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: IJXACFLXGIPADO-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cnc(OC4CCCC4)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: IABDIHCNAKYPIE-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cnc(OC)c(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: RSDGUDXZOFYEMH-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 510.59, ALogP 3.18, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cnc(C)c(OC4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: QNEHJWYUEXRQJS-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1PR3 expressed in CHO cell membranes incubated for 30 mins by [35S]GTPgammaS binding assay in presence of GDP
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 510.59, ALogP 3.15, HBA 9, HBD 3, PSA 139.83, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(CNC(=O)c2cccc(-c3ccccc3)c2)c1
InChIKey: ZTMKXWQYPQYCSC-ISLYRVAYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of human recombinant His-tagged SENP2 (363 to 589 residues) expressed in Escherichia coli BL21 (DE3) using RanGAP-SUMO as substrate incubated for 10 mins prior to substrate addition followed by further 25 mins incubation by krypton dye based fluorescence imaging method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 432.52, ALogP 5.94, HBA 2, HBD 2, PSA 58.2, QED 0.36
Compound (SMILES): N[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: WZANXVXLOKIMAM-SSDOTTSWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 189.22, ALogP 0.21, HBA 3, HBD 2, PSA 63.81, QED 0.62
Compound (SMILES): CN[C@@H]1Cc2cc(C#N)cc3[nH]c(=O)n(c23)C1
InChIKey: FXPWIJUEEVCPAI-SECBINFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 228.25, ALogP 0.35, HBA 4, HBD 2, PSA 73.61, QED 0.74
Compound (SMILES): CCCN[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FHJKGVBVLIXGIQ-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 8.08 nM (pChEMBL 8.09000015258789)
Descriptors: MW 273.38, ALogP 2.14, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CCCN(C)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: SLXIGTACOFFTMI-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 245.33, ALogP 1.6, HBA 3, HBD 1, PSA 41.03, QED 0.89
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2n(c(=O)n3CCC)C1
InChIKey: FOWVILAPRCJMGP-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 315.46, ALogP 3.26, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): CCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: SOUMZFCXQXUPKF-LLVKDONJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 245.33, ALogP 1.36, HBA 4, HBD 1, PSA 38.96, QED 0.89
Compound (SMILES): CCCCn1c(=O)n2c3c(cccc31)C[C@@H](NC)C2
InChIKey: OCDNUTCRNXSKHR-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 259.35, ALogP 1.75, HBA 4, HBD 1, PSA 38.96, QED 0.91
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2o1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: FGHOMVBEDZJTLR-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 418.5, ALogP 3.14, HBA 5, HBD 2, PSA 83.27, QED 0.45
Compound (SMILES): CN(CCCCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: XRUUSJMEKAKGQU-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 5.78 nM (pChEMBL 8.239999771118164)
Descriptors: MW 417.51, ALogP 2.88, HBA 4, HBD 3, PSA 85.92, QED 0.4
Compound (SMILES): CN(CCCCNC(=O)c1ccc2c(c1)Cc1ccccc1-2)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: OJVDNCHTCHUSCE-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 466.59, ALogP 3.97, HBA 4, HBD 2, PSA 70.13, QED 0.36
Compound (SMILES): COC1=C(c2c(OC)cc3c(c2O)C(=O)C2=C(C[C@H](C)OC2=O)C3=O)C(=O)c2c(O)c3c(c(O)c2C1=O)C[C@H](C)OC3=O
InChIKey: POMVVDYVRRMZDL-IUCAKERBSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Competitive inhibition of human kallikrein-7
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 590.49, ALogP 2.36, HBA 13, HBD 3, PSA 200.03, QED 0.27
Compound (SMILES): CC(C)c1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: FVMZLWPHAKPWKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.51, ALogP 5.55, HBA 4, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): CC(C)(C)c1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: YKVDJCJICRUOFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.54, ALogP 5.72, HBA 4, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): O=C(Nc1cccc(Nc2ccnc(NC(=O)C3CC3)c2)c1)c1cccc(C2CC2)c1
InChIKey: NQSVGLUQAXAPFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.49, ALogP 5.3, HBA 4, HBD 3, PSA 83.12, QED 0.49
Compound (SMILES): CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1
InChIKey: JWVFWAOUTZYRSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 439.52, ALogP 5.23, HBA 5, HBD 3, PSA 106.91, QED 0.47
Compound (SMILES): N#CC1(c2cccc(C(=O)Nc3cccc(Nc4ccnc(NC(=O)C5CC5)c4)c3)c2)CC1
InChIKey: SHADBITUPIDTHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.5, ALogP 4.98, HBA 5, HBD 3, PSA 106.91, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(Nc2cccc(NC(=O)c3cccc(C4CC4)c3)c2)ccn1
InChIKey: SXKIBVXCNLXFDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged B-Raf V600E mutant expressed in baculovirus expression system using Z'-LYTE Ser/Thr3 peptide as substrate incubated for 1 hr by FRET-based Z'-LYTE assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.46, ALogP 4.91, HBA 4, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): Cc1cnccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: SERKGWYXQDCJCM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.25, ALogP 3.95, HBA 2, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(-c2ccc3nccn3c2)c2cn[nH]c2c1
InChIKey: NIDNKFIXOVDXKL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 302.26, ALogP 3.9, HBA 3, HBD 1, PSA 45.98, QED 0.58
Compound (SMILES): N#Cc1cncc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: SCPCVOHBNFGSEL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 288.23, ALogP 3.52, HBA 3, HBD 1, PSA 65.36, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(-c2cncnc2)c2cn[nH]c2c1
InChIKey: WBTSXAUWFXDAGS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 264.21, ALogP 3.04, HBA 3, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: VJZBRXPAQJXJPH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.23, ALogP 2.98, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): COc1cnccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: OXGYZBBLOABNDR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.25, ALogP 3.65, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): Fc1cnccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: MSIBXQCGLUUGLM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 281.21, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ncc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(OC)n1
InChIKey: NLPCFFYBCGCRIT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.26, ALogP 3.06, HBA 5, HBD 1, PSA 72.92, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(OC)n1
InChIKey: LJBIQXKUSNRCSD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.27, ALogP 3.66, HBA 4, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): COc1nc(N)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: AUHZWZZQQBRYMA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.25, ALogP 2.63, HBA 5, HBD 2, PSA 89.71, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(OC)c1
InChIKey: BHMRWHRWBMLFNH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.31, ALogP 3.62, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COc1cc(C(=O)NCCO)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: MQBAPASGXUTVKD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.34, ALogP 2.98, HBA 4, HBD 3, PSA 87.24, QED 0.64
Compound (SMILES): O=C(NCCO)c1ccc(-c2cc(C(F)(F)F)cc3[nH]ncc23)c(F)c1
InChIKey: KVBBKLNPTAGDQO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.3, ALogP 3.11, HBA 3, HBD 3, PSA 78.01, QED 0.62
Compound (SMILES): Cc1cc(C(=O)NCCO)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: ZXWANJABEMQGRP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.34, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): Cc1cc(C(=O)NCCO)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: ZIWPWJYKIWRJHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 364.33, ALogP 2.67, HBA 4, HBD 3, PSA 90.9, QED 0.66
Compound (SMILES): Cc1nc(N2CC[C@@H](O)C2)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: PWRMQUDNGXLDFA-GFCCVEGCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in HUVEC assessed as accumulation of N-Met-14-3-3gamma after 24 hrs by Western blot method
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 362.36, ALogP 3.52, HBA 4, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@H](O)C2)ccc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: PWRMQUDNGXLDFA-LBPRGKRZSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.36, ALogP 3.52, HBA 4, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): Cc1nc(N2CC[C@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12
InChIKey: BNTAEJNPQLMGDJ-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli DH5-alpha
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.34, ALogP 2.92, HBA 5, HBD 2, PSA 77.93, QED 0.73
Compound (SMILES): C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VUWMDLRKEQUSPZ-CQOGJGKDSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa LecB incubated for 8 to 22 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 178.18, ALogP -2.15, HBA 5, HBD 4, PSA 90.15, QED 0.37
Compound (SMILES): CO[C@H]1O[C@H]([C@@H](O)CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: PYUNBLYZSIWBJL-HPEALNBZSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 405.47, ALogP -1.29, HBA 8, HBD 5, PSA 145.55, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2cccc3ccccc23)CC1
InChIKey: RLRZFXWQPQJVDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHOK1 cells assessed as cAMP levels preincubated for 10 mins followed by addition of adenylyl cyclase activator NKH 477 measured after 45 mins by HTRF functional assay
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 433.55, ALogP 4.54, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)c2cccc(C(F)(F)F)c2)cc1
InChIKey: RAFBFRPGEXEOCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 62580 nM (pChEMBL 4.199999809265137)
Descriptors: MW 484.45, ALogP 5.13, HBA 3, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2nc(C)cs2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: CPRYUAAGUZKOHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.51, ALogP 4.61, HBA 5, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: UKEUPKBMEBZYEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 480.48, ALogP 4.66, HBA 3, HBD 1, PSA 66.48, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(O)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KXCCILLTDQWPGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 14680 nM (pChEMBL 4.829999923706055)
Descriptors: MW 478.49, ALogP 4.23, HBA 4, HBD 2, PSA 86.71, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccncc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BELQBTOQMMQYFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 463.48, ALogP 3.92, HBA 4, HBD 1, PSA 79.37, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: RYUPXEAGRZAHLE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.46, ALogP 4.99, HBA 3, HBD 1, PSA 66.48, QED 0.52
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN(c2cccc(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: XBCZCPRHLGRFQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 506.5, ALogP 4.63, HBA 5, HBD 1, PSA 92.78, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C#N)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIKey: OEMVAXVXRNAYLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 473.48, ALogP 4.72, HBA 4, HBD 1, PSA 90.27, QED 0.56