lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(=O)N(c2cc(F)ccc2F)CCN1Cc1ccc(F)cc1Cl
InChIKey: VXASVVNWZJIVBB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.74, ALogP 3.13, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O
InChIKey: UZBVAUGQBORHTC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.87, ALogP 4.15, HBA 2, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): O=C1C(=O)N(c2ccccc2-n2cccc2)CCN1Cc1ccc(F)cc1Cl
InChIKey: FNOAVSIUQCEOHC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.84, ALogP 3.65, HBA 3, HBD 0, PSA 45.55, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)c1F
InChIKey: MXYYQEYEXWHTOT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.78, ALogP 3.3, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C1C(=O)N(c2ccccc2OC(F)(F)F)CCN1Cc1ccc(F)cc1Cl
InChIKey: QZTCPPVBIUEPSI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 416.76, ALogP 3.75, HBA 3, HBD 0, PSA 49.85, QED 0.56
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCN(c2ccc(F)cc2F)C(=O)C1
InChIKey: ZOYYBBVWQHUPOL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.2, ALogP 3.76, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1c(N2CCOCC2)cccc1N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1=O
InChIKey: PGSJGMBATWDZHU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.35, ALogP 3.63, HBA 4, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Cc1c(N2CCOCC2)cccc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O
InChIKey: MCVVYZZNELWKLM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 481.9, ALogP 3.99, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): Cc1c(N2CCOCC2)cccc1N1CCN(C(=O)c2c(Cl)cc(Cl)cc2Cl)CC1=O
InChIKey: CVKKVKXBYIBFAA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.8, ALogP 4.28, HBA 4, HBD 0, PSA 53.09, QED 0.66
Compound (SMILES): Cc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIKey: QSOQITSXRIXPQK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 344.72, ALogP 2.91, HBA 4, HBD 0, PSA 51.02, QED 0.8
Compound (SMILES): Cc1ccc(N2CCC(O)C2)cc1N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O
InChIKey: WPHOSKGCIALKIW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.9, ALogP 3.73, HBA 4, HBD 1, PSA 64.09, QED 0.73
Compound (SMILES): Cc1ccc(-c2cccc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4Cl)CC3=O)c2C)cn1
InChIKey: DMGMURWTGPBZBT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.91, ALogP 5.53, HBA 3, HBD 0, PSA 53.51, QED 0.49
Compound (SMILES): CCc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIKey: BOTGHLOGJRXAHL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 358.75, ALogP 3.17, HBA 4, HBD 0, PSA 51.02, QED 0.83
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(Br)cnc2C1
InChIKey: IAZYRHMAKRXGHS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.61, ALogP 3.97, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2cccnc2)C1
InChIKey: ILHGMMHXYVCLEG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 407.78, ALogP 3.67, HBA 5, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): Cc1ccccc1-c1cnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIKey: KTVACUKXORIBPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.83, ALogP 5.19, HBA 3, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): COc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIKey: YECDPAWZYOWPSX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.72, ALogP 2.61, HBA 5, HBD 0, PSA 60.25, QED 0.83
Compound (SMILES): CNc1nnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIKey: ARPLRSIMDNXZRZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 359.74, ALogP 2.65, HBA 5, HBD 1, PSA 63.05, QED 0.9
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2N2CCC2)C1
InChIKey: QCAVKOMYMKNZKH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.78, ALogP 2.82, HBA 5, HBD 0, PSA 54.26, QED 0.8
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2N2CCCCC2)C1
InChIKey: FOPZLJJUCKTTAY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.83, ALogP 3.6, HBA 5, HBD 0, PSA 54.26, QED 0.75
Compound (SMILES): CC(c1ccccc1)N1CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)CC1=O
InChIKey: WJZSCVDXZGQPBK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 410.82, ALogP 4.4, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nc(I)c2I)C1
InChIKey: NRJANNPXYFUJEA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 581.5, ALogP 4.42, HBA 3, HBD 0, PSA 38.13, QED 0.47
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccncc2)C1
InChIKey: OBOYMASGCBECPH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 407.78, ALogP 3.67, HBA 5, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(I)cnc2C1
InChIKey: FQLRFLITEJDXOG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.61, ALogP 3.82, HBA 3, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): Cc1cnc2n1CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2
InChIKey: SZOHXTBKPCUEJP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.74, ALogP 3.52, HBA 3, HBD 0, PSA 38.13, QED 0.79
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nc(C(F)(F)F)c2Br)C1
InChIKey: PSDLILQWKBIWRM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.6, ALogP 4.99, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCn2c(Br)nnc2C1
InChIKey: UKMISBSYKUNGEN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.04, ALogP 3, HBA 4, HBD 0, PSA 51.02, QED 0.77
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nc(C(F)(F)F)c2-c2ccccc2)C1
InChIKey: LVVIZIQKYDPXJH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 473.8, ALogP 5.9, HBA 3, HBD 0, PSA 38.13, QED 0.43
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: QFABBPVMYKHOQR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 407.78, ALogP 3.67, HBA 5, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCn2c(Br)nnc2C1
InChIKey: VDWVUYHECOPRFQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.04, ALogP 3, HBA 4, HBD 0, PSA 51.02, QED 0.77
Compound (SMILES): O=C(c1c(Cl)cc(Cl)cc1Cl)N1CCn2c(Br)nnc2C1
InChIKey: RIQDJVYIKRTJSB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.49, ALogP 3.66, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1F)N1CCn2c(Br)nnc2C1
InChIKey: WCWQGHPETFTXOK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.14, ALogP 2.85, HBA 4, HBD 0, PSA 51.02, QED 0.7
Compound (SMILES): Cc1cn2c(n1)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)CC2
InChIKey: VGQQSDFJCKSDPC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 343.74, ALogP 3.52, HBA 3, HBD 0, PSA 38.13, QED 0.79
Compound (SMILES): Cc1cn2c(n1)CN(C(=O)c1cccc(Cl)c1Cl)CC2
InChIKey: CKGZVMHPKUGEGT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 310.18, ALogP 3.15, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(-c3cccc(C(F)(F)F)c3Cl)cnc2C1
InChIKey: OWIVNCMBSPXWES-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508.25, ALogP 6.55, HBA 3, HBD 0, PSA 38.13, QED 0.37
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(-c3ccc(Cl)cc3)cnc2C1
InChIKey: XYERSWFWZBCKKL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.25, ALogP 5.53, HBA 3, HBD 0, PSA 38.13, QED 0.53
Compound (SMILES): CC(C)(C)c1cn2c(n1)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)CC2
InChIKey: FYCGDEGPPYXFOA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.82, ALogP 4.51, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2cc(-c3ccccc3)nc2C1
InChIKey: HSTKUHCXOIOGLP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 405.81, ALogP 4.88, HBA 3, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCn2cc(-c3ccccc3)nc2C1
InChIKey: VPWRUGASYZYASY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.25, ALogP 4.51, HBA 3, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccncn2)C1
InChIKey: JFJBBKKLWSZART-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 408.77, ALogP 3.06, HBA 6, HBD 0, PSA 76.8, QED 0.65
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1Cl)N1CCn2c(nnc2-c2ccc(F)cc2F)C1
InChIKey: KJYPXKJCSRFKKY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 442.78, ALogP 4.55, HBA 4, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): CCN1[C@H](C(=O)NCc2ccc(F)c(F)c2Cl)CCS1(=O)=O
InChIKey: KWVFJONDYGDGCO-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 352.79, ALogP 1.66, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCN1[C@H](C(=O)NCc2cccc(C(F)(F)F)c2Cl)CCS1(=O)=O
InChIKey: UHDGNJZALADCKA-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.81, ALogP 2.4, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1C#N
InChIKey: AUGINFICYOPKSH-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 325.29, ALogP 1.81, HBA 3, HBD 1, PSA 73.2, QED 0.92
Compound (SMILES): Cn1nccc1CC(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: VJDFIYIPVBFNGS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 331.73, ALogP 2.95, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): CCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1Cl
InChIKey: UMAJMKSSKVAUMP-LBPRGKRZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.81, ALogP 3.62, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1ccc(F)cc1Cl
InChIKey: RHFHPYKJKBCDEJ-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 326.8, ALogP 2.74, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN1C(=O)C(C)(C)C[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl
InChIKey: BGKBNXKFYODKEE-NSHDSACASA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 344.79, ALogP 2.88, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CN1C(=O)N(Cc2ccccn2)CC1C(=O)NCc1ccc(F)c(F)c1Cl
InChIKey: RNNCOPSGNGGWHA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.81, ALogP 2.57, HBA 3, HBD 1, PSA 65.54, QED 0.79
Compound (SMILES): O=C1C(=O)N(c2ccccc2)CCN1Cc1ccc(F)cc1Cl
InChIKey: DYFBNOVPGALXDZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.76, ALogP 2.85, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(Cc2ccc(Cl)cc2Cl)C(=O)C1=O
InChIKey: SJJLOMPJJHXHIH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: SUPPLEMENTARY: Inhibition of human P2X7 receptor assessed as inhibition of ethidium bromide accumulation. Same assay as CHEMBL1103860
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.24, ALogP 3.68, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC(C)n1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: MLWMBKMQVQOSSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 397.53, ALogP 3.59, HBA 7, HBD 3, PSA 96.76, QED 0.53
Compound (SMILES): CCn1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cn1
InChIKey: ATGOJZIHHQXMBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.5, ALogP 3.03, HBA 7, HBD 3, PSA 96.76, QED 0.55
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(C3CC3)c2)ncc1C1CC1)C1CCC1
InChIKey: PLHGRDHBKJDBAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 395.51, ALogP 3.35, HBA 7, HBD 3, PSA 96.76, QED 0.53
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(C3CCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: WFLUXPNQSNOSDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 409.54, ALogP 3.74, HBA 7, HBD 3, PSA 96.76, QED 0.52
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(C3CCCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: BGULRIZNMKERDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.57, ALogP 4.13, HBA 7, HBD 3, PSA 96.76, QED 0.5
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: BPUHLRZXPRJIDO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.56, ALogP 3.36, HBA 8, HBD 3, PSA 105.99, QED 0.49
Compound (SMILES): O=C(NCCCNc1nc(Nc2cnn(CCN3CCOCC3)c2)ncc1C1CC1)C1CCC1
InChIKey: OOXCKYWNRURMMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 468.61, ALogP 2.34, HBA 9, HBD 3, PSA 109.23, QED 0.41
Compound (SMILES): CC(C)N1CCC(n2cc(Nc3ncc(C4CC4)c(NCCCNC(=O)C4CCC4)n3)cn2)CC1
InChIKey: MJCWEXGCJMNQGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.66, ALogP 4.06, HBA 8, HBD 3, PSA 100, QED 0.42
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccs1
InChIKey: DLUFUVCAUGKHRL-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human IKKepsilon expressed in insect sf21 cells using MBP as substrate measured for 30 mins
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 544.48, ALogP 4.9, HBA 7, HBD 4, PSA 111.28, QED 0.29
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cccs1
InChIKey: VDDFCDUWOMCJQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 by radiometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.34, ALogP 4.42, HBA 6, HBD 3, PSA 78.94, QED 0.44
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)Cc1ccncc1
InChIKey: QRPHINQLIXMDSW-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 517.56, ALogP 4.91, HBA 7, HBD 1, PSA 107.06, QED 0.37
Compound (SMILES): COc1cc(OC)c(S(=O)(=O)N2c3ccccc3Oc3ccccc32)cc1NC(=O)Cc1ccnc(F)c1
InChIKey: NLSAEFKWDAMZCC-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0ACC7
Assay: Inhibition of Escherichia coli GlmU acetyltransferase activity assessed as coenzyme A production using acetyl CoA substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 535.55, ALogP 5.05, HBA 7, HBD 1, PSA 107.06, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(S(C)(=O)=O)ccc23)CC1
InChIKey: FEIOPVQTLJUJBR-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.06, ALogP 2.53, HBA 7, HBD 3, PSA 128.8, QED 0.4
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3ccc(S(C)(=O)=O)cc23)CC1
InChIKey: GJJRSPSNZFRQIQ-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 548.06, ALogP 2.53, HBA 7, HBD 3, PSA 128.8, QED 0.4
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(F)ccc12
InChIKey: DREBLEJJYUKNLT-OAHLLOKOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.38, ALogP 3.61, HBA 5, HBD 3, PSA 94.66, QED 0.45
Compound (SMILES): Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CNC(=O)c2c[nH]c(=O)c3cc(F)ccc23)CC1
InChIKey: IKBGPCPPFWCFRO-GOSISDBHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Displacement of [3H]-4-(2,4-dichloro-3-methylphenoxy)-l'-[4-(methylsulfonyl)benzoyl]-l,4'-bipiperidine from human recombinant CCR3 expressed in CHOK1 cells after 2 hrs by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.96, ALogP 3.26, HBA 5, HBD 3, PSA 94.66, QED 0.48
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccc(F)cc12
InChIKey: RMQXJQUUIKBXMM-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.38, ALogP 3.61, HBA 5, HBD 3, PSA 94.66, QED 0.45
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NCCO)ccc12
InChIKey: YEGSREZTMOWGTG-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 613.52, ALogP 1.74, HBA 8, HBD 5, PSA 161.06, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: MUPZZNZQFUCJBT-CQSZACIVSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.47, ALogP 2.12, HBA 7, HBD 4, PSA 154.82, QED 0.32
Compound (SMILES): Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccc(S(C)(=O)=O)cc34)CC2)c1Cl
InChIKey: YMYZSITWBGWUAF-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 582.51, ALogP 3.18, HBA 7, HBD 3, PSA 128.8, QED 0.37
Compound (SMILES): CNS(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: AMEQLQYPRVOFMB-OAHLLOKOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 583.49, ALogP 2.38, HBA 7, HBD 4, PSA 140.83, QED 0.3
Compound (SMILES): O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2cc(S(=O)(=O)NC3CC3)ccc12
InChIKey: DTYDZUZTWZDAGL-QGZVFWFLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 609.53, ALogP 2.91, HBA 7, HBD 4, PSA 140.83, QED 0.28
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(C(=O)NC[C@@H](O)CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)c[nH]c(=O)c2c1
InChIKey: JPDUMUHTXIBGHJ-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human recombinant H1 histamine receptor expressed in CHOK1 cells after 1 hr
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 597.52, ALogP 2.72, HBA 7, HBD 3, PSA 132.04, QED 0.35
Compound (SMILES): O=C1N=C(NCC2CCCC(CNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)C2)S/C1=C\c1ccc(O)cc1
InChIKey: DDOKSPNPLVFUTL-GACBQCINSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 548.69, ALogP 4.72, HBA 8, HBD 4, PSA 123.38, QED 0.38
Compound (SMILES): O=C1N=C(NCc2cccc(CNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)c2)S/C1=C\c1ccc(O)cc1
InChIKey: NYAAFANUYXDYLA-GACBQCINSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 542.64, ALogP 4.62, HBA 8, HBD 4, PSA 123.38, QED 0.33
Compound (SMILES): O=C1N=C(NCCN2CCN(CCNC3=NC(=O)/C(=C/c4ccc(O)cc4)S3)CC2)S/C1=C\c1ccc(O)cc1
InChIKey: CVRHLECHSZKCCD-BOYKQRMESA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of MBP-fused recombinant wild type CDC25B3 using fluorescein 3,6 diphosphate as substrate measured for 30 mins in presence of 1 mM dithiothreitol
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 578.72, ALogP 2.54, HBA 10, HBD 4, PSA 129.86, QED 0.35
Compound (SMILES): O=C(Nc1cccc2nsnc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: HASLFXSRYNKKPL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 479.99, ALogP 5.49, HBA 6, HBD 1, PSA 70.59, QED 0.41
Compound (SMILES): O=C(Nc1cccc2cn[nH]c12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: PNRRQPHYTGYTCS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 461.95, ALogP 5.36, HBA 4, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): Cc1nc2cc(NC(=O)N3CCN(Cc4cccc(Oc5ccc(Cl)cc5)c4)CC3)ccc2o1
InChIKey: VPNSYRRMZWTPDF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 476.96, ALogP 5.93, HBA 5, HBD 1, PSA 70.84, QED 0.39
Compound (SMILES): O=C(Nc1cncc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: CBBTWWBNUKIYKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 472.98, ALogP 6.03, HBA 4, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): O=C(Nc1cnc2[nH]ccc2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: BSRUPEYQKOOCBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.95, ALogP 5.36, HBA 4, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): O=C(Nc1cnc2cc[nH]c2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: DJOUFMFBCVGCTR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.95, ALogP 5.36, HBA 4, HBD 2, PSA 73.49, QED 0.42
Compound (SMILES): O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: SLGATHDQRPYHNX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 462.94, ALogP 5.62, HBA 5, HBD 1, PSA 70.84, QED 0.42
Compound (SMILES): O=C(Nc1noc2ncccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: VEBUCFDYTHCQRM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): O=C(Nc1noc2cnccc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: SJNQHIZQEZGVMB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): O=C(Nc1noc2ccncc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: NNYJWMZLEJLCND-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): O=C(Nc1noc2cccnc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: DDIRNGOEKRPCLY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): O=C(Nc1cnc2ccccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: SBKVUCFPWKXWHU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1cn2ccccc2n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: CVSBAEPBDWVUNB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1cccn2ccnc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: GGHMLGLBJZNGKN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1ccn2ccnc2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: OBZHDAKWJLNEFO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1ccc2nccn2c1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: LEIGPBUJBWERCE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1cccc2nccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: AGICRQSUHKDRJG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 461.95, ALogP 5.13, HBA 5, HBD 1, PSA 62.11, QED 0.45
Compound (SMILES): O=C(Nc1cnc2cccnn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: LBSYMVOKVDNCEV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 462.94, ALogP 4.52, HBA 6, HBD 1, PSA 75, QED 0.47
Compound (SMILES): O=C(Nc1cc2nccn2cn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: KIAIUCWFZVJNQH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.94, ALogP 4.52, HBA 6, HBD 1, PSA 75, QED 0.47
Compound (SMILES): O=C(Nc1ccnc2nccn12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: ACFGRWLHDQSWDC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.94, ALogP 4.52, HBA 6, HBD 1, PSA 75, QED 0.47
Compound (SMILES): O=C(Nc1ccn2ccnc2n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: UZZAZLBUTUHPMD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.94, ALogP 4.52, HBA 6, HBD 1, PSA 75, QED 0.47
Compound (SMILES): O=C(Nc1cnccn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: QHAJPNKPMOJDKH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 423.9, ALogP 4.27, HBA 5, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): O=C(Nc1cccnn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: UJSAOACQBPITDM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 423.9, ALogP 4.27, HBA 5, HBD 1, PSA 70.59, QED 0.66
Compound (SMILES): O=C(Nc1cc[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: RXJYFAHMWJWBOJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 411.89, ALogP 4.21, HBA 4, HBD 2, PSA 73.49, QED 0.66
Compound (SMILES): O=C(Nc1nn[nH]n1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: JFFMSCZODNPVKB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH preincubated for 60 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.87, ALogP 3, HBA 6, HBD 2, PSA 99.27, QED 0.67
Compound (SMILES): O=C(Nc1ccon1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: DSAYICXCSHNPSS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Apparent inhibition of recombinant rat FAAH expressed in SK-N-MC cells assessed as [3H]-anandamide hydrolysis after 1 hr by liquid scintillation analysis
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 412.88, ALogP 4.47, HBA 5, HBD 1, PSA 70.84, QED 0.67
Compound (SMILES): O=C(Nc1nocc1Cl)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: SLWUKAWTWWPUQI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 447.32, ALogP 5.12, HBA 5, HBD 1, PSA 70.84, QED 0.59
Compound (SMILES): O=C(Nc1cccc2nonc12)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: UCASXFQGDZFRNE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH preincubated for 60 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 463.93, ALogP 5.02, HBA 6, HBD 1, PSA 83.73, QED 0.45
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2Br)CC1
InChIKey: AGKMPGSBLMAGAX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins in presence of NADPH
Measurement: IC50 = 35970 nM (pChEMBL 4.440000057220459)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): CN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: CULSPSVPJXBZMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins in presence of NADPH
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 369.49, ALogP 2.63, HBA 5, HBD 0, PSA 45.55, QED 0.71
Compound (SMILES): CC(NC[C@H]1NC[C@H](O)[C@@H]1O)C(O)(c1ccccc1)c1ccccc1
InChIKey: YKDIBSLOOWMSJH-DPGVMXDBSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 27140 nM (pChEMBL 4.570000171661377)
Descriptors: MW 342.44, ALogP 0.59, HBA 5, HBD 5, PSA 84.75, QED 0.53
Compound (SMILES): CC(NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: WMPOZDRIYMQHEX-PLKNYFGKSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.32, ALogP 0.03, HBA 4, HBD 4, PSA 64.52, QED 0.6
Compound (SMILES): CC(=O)N(CNC[C@H]1NC[C@H](O)[C@@H]1O)Cc1ccccc1
InChIKey: YXRLSAPWCWOKTL-QLFBSQMISA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 44840 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.37, ALogP -0.72, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): O[C@@H]1CNC[C@@H]1O
InChIKey: JCZPOYAMKJFOLA-ZXZARUISSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 103.12, ALogP -1.69, HBA 3, HBD 3, PSA 52.49, QED 0.34
Compound (SMILES): OCC(O)[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: RVNSAAIWCWTCTJ-CEZCPVKQSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol.
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): CNC(=O)c1cc2cccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c2[nH]1
InChIKey: YQRJOMYISHUKRA-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.54, ALogP 4.96, HBA 4, HBD 4, PSA 103.84, QED 0.36
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)NC(C)C)[nH]c23)cc1
InChIKey: WGABQSVUYBMTBW-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9QVP9
Assay: Inhibition of PYK2 in mouse NIH-3T3 cells by LI-COR assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 472.59, ALogP 5.74, HBA 4, HBD 4, PSA 103.84, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N4CCC5(CCNC5)C4)[nH]c23)cc1
InChIKey: JNKHVJBHDOHETG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 539.68, ALogP 5.43, HBA 5, HBD 4, PSA 107.08, QED 0.28
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3cc(C(=O)N(C)CCc4ccccn4)[nH]c23)cc1
InChIKey: AASJEUHBEWXQIG-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of PYK2 after 2hrs by fluorescence polarization assay
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.68, ALogP 6.31, HBA 5, HBD 3, PSA 107.94, QED 0.22