lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3cccc(C)c3C)CC2)o1
InChIKey: XGSZSBTYGHUQIW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 432.61, ALogP 4.82, HBA 5, HBD 1, PSA 44.54, QED 0.49
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(C)cc3C)CC2)o1
InChIKey: UWKLNFSFIWJPQS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.61, ALogP 4.82, HBA 5, HBD 1, PSA 44.54, QED 0.49
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(c3ccc(C)c(C)c3)CC2)o1
InChIKey: XYVFNTYPIZKOSP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 432.61, ALogP 4.82, HBA 5, HBD 1, PSA 44.54, QED 0.49
Compound (SMILES): c1ccc(C2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: NPBFISOTLZPTLN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 278.36, ALogP 2.71, HBA 3, HBD 2, PSA 43.95, QED 0.76
Compound (SMILES): c1ccc(CCC2CNCCN2c2ccc3[nH]ncc3c2)cc1
InChIKey: OOXRIQOVBUMMQG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.41, ALogP 2.97, HBA 3, HBD 2, PSA 43.95, QED 0.78
Compound (SMILES): CCCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: SKRQWFVNZMYZQL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 244.34, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCC[C@H]1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: SKRQWFVNZMYZQL-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 244.34, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCC[C@@H]1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: SKRQWFVNZMYZQL-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 244.34, ALogP 2.14, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): CCCCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: HESFIOJTTFAYOC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 258.37, ALogP 2.53, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): CC(C)CC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: CJIGYBHHAXYYSY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 258.37, ALogP 2.39, HBA 3, HBD 2, PSA 43.95, QED 0.89
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccccc3F)CC2)o1
InChIKey: UKSMAMNXEQFKMM-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 16130 nM (pChEMBL 4.789999961853027)
Descriptors: MW 436.58, ALogP 4.74, HBA 5, HBD 1, PSA 44.54, QED 0.47
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(F)c3)CC2)o1
InChIKey: NKNHGAJLDLPBEW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 436.58, ALogP 4.74, HBA 5, HBD 1, PSA 44.54, QED 0.47
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccc(F)cc3)CC2)o1
InChIKey: QTXOMIHNMOCASO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 436.58, ALogP 4.74, HBA 5, HBD 1, PSA 44.54, QED 0.47
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNCC1CC1CCCCC1
InChIKey: SKNMQBHFOCWPIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 298.43, ALogP 3.31, HBA 3, HBD 2, PSA 43.95, QED 0.91
Compound (SMILES): COCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: XRHNNEJZJBTDKD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.31, ALogP 0.99, HBA 4, HBD 2, PSA 53.18, QED 0.85
Compound (SMILES): CCOCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: JFCGNEFWNWVNQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 260.34, ALogP 1.38, HBA 4, HBD 2, PSA 53.18, QED 0.87
Compound (SMILES): COCCC1CNCCN1c1ccc2[nH]ncc2c1
InChIKey: UOSHXPJHXMVWLW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 260.34, ALogP 1.38, HBA 4, HBD 2, PSA 53.18, QED 0.87
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNCC1CC1CCOCC1
InChIKey: ZJJWZZFPUVRGQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 300.41, ALogP 2.16, HBA 4, HBD 2, PSA 53.18, QED 0.91
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNC[C@@H]1CC1CCOCC1
InChIKey: ZJJWZZFPUVRGQQ-INIZCTEOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 300.41, ALogP 2.16, HBA 4, HBD 2, PSA 53.18, QED 0.91
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccccc3Cl)CC2)o1
InChIKey: POGJNLHIXCWOHV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.03, ALogP 5.25, HBA 5, HBD 1, PSA 44.54, QED 0.43
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: DLCXKRUOCYZVCV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 453.03, ALogP 5.25, HBA 5, HBD 1, PSA 44.54, QED 0.43
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccc(Cl)cc3)CC2)o1
InChIKey: KSDKUVJKNHCJCB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 453.03, ALogP 5.25, HBA 5, HBD 1, PSA 44.54, QED 0.43
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccccc3C)CC2)o1
InChIKey: OFYQVEQPVZJTRF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 432.61, ALogP 4.9, HBA 5, HBD 1, PSA 44.54, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IWSNTIDXIKYXSU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.84, ALogP 5.65, HBA 4, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1Oc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IKYXYVLOGJLJTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.84, ALogP 4.63, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1Oc1c(F)cc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: AHVWEICLWNKDKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 489.83, ALogP 5.79, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): c1cc2[nH]ncc2cc1N1CCNC[C@H]1CC1CCOCC1
InChIKey: ZJJWZZFPUVRGQQ-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Vanoxerine from DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 300.41, ALogP 2.16, HBA 4, HBD 2, PSA 53.18, QED 0.91
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1
InChIKey: UTEGJWUIPAWNBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.34, ALogP 3.08, HBA 3, HBD 2, PSA 75.1, QED 0.71
Compound (SMILES): O=C(NCc1cccs1)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1
InChIKey: OSVNSMJGPXYEBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 379.27, ALogP 4.54, HBA 3, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): COc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccs3)c2)cc1
InChIKey: MWXCQLJKVDDGJR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.4, ALogP 3.25, HBA 4, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C(=O)c2ccccc2C)c[nH]1
InChIKey: YDRWIFAFQIMEOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 348.4, ALogP 3.49, HBA 3, HBD 2, PSA 71.19, QED 0.67
Compound (SMILES): O=C(NC1CCCC1)c1cc(C(=O)c2c(Cl)cccc2Cl)c[nH]1
InChIKey: YSEJEXAIROWLCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 351.23, ALogP 4.22, HBA 2, HBD 2, PSA 61.96, QED 0.81
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(C)c3)CC2)o1
InChIKey: KZXRXCHIXHONCA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.61, ALogP 4.9, HBA 5, HBD 1, PSA 44.54, QED 0.46
Compound (SMILES): O=C(O)c1c(F)cccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FHDXWXJVGRMTTN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 489.83, ALogP 5.79, HBA 4, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccccc2C(=O)O)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: QQZUXEFFGUVVJG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 481.94, ALogP 4.03, HBA 6, HBD 2, PSA 126.84, QED 0.52
Compound (SMILES): N#Cc1ccc(Oc2ccccc2C(=O)O)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: LBRSBMPJWFLCEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 428.85, ALogP 4.5, HBA 5, HBD 2, PSA 116.49, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(F)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: LEZFXNWLSJUDTJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.83, ALogP 4.77, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NN2CCN(Cc3ccccc3)CC2)c1
InChIKey: JKFAVHYBGROHEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.02, HBA 4, HBD 2, PSA 68.44, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2c(F)cccc2F)c1
InChIKey: HLWGNBREOBUPSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.36, ALogP 3.76, HBA 2, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): Cc1cc(F)ccc1C(=O)c1c[nH]c(C(=O)NCc2c(F)cccc2F)c1
InChIKey: BURYUBWDYDXBBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 372.35, ALogP 3.9, HBA 2, HBD 2, PSA 61.96, QED 0.67
Compound (SMILES): O=C(NCc1c(F)cccc1F)c1cc(C(=O)c2ccccc2F)c[nH]1
InChIKey: XRNPOWBGKGBXDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 358.32, ALogP 3.59, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CN1CCN(c2cccc(CNC(=O)c3cc(C(=O)c4ccccc4F)c[nH]3)c2)CC1
InChIKey: TYTBJOBYNQUTSH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 420.49, ALogP 3.07, HBA 4, HBD 2, PSA 68.44, QED 0.6
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)o1
InChIKey: URXQLFJLHJOMLX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.58, ALogP 5.61, HBA 5, HBD 1, PSA 44.54, QED 0.38
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)o1
InChIKey: LZLJNXIZDNWXDQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 486.58, ALogP 5.61, HBA 5, HBD 1, PSA 44.54, QED 0.38
Compound (SMILES): O=C(COc1ccccc1/N=N/c1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: WGQVJJVKBQXNGP-LEPJYUDRSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human recombinant soluble Kexin isozyme 1
Measurement: Ki = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 804.9, ALogP 7.8, HBA 10, HBD 2, PSA 153.98, QED 0.06
Compound (SMILES): CC(C)[C@H](NC(=O)COc1ccccc1/N=N/c1ccccc1OCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O
InChIKey: KCYZLCUUZGMNJF-FSODFTAHSA-N
Target: Membrane-bound transcription factor site-1 protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q14703
Assay: Inhibition of human recombinant soluble Kexin isozyme 1
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 528.56, ALogP 3.31, HBA 8, HBD 4, PSA 175.98, QED 0.27
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: UJVMKYVBFDLEFW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.29, ALogP 5.28, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1Oc1ccccc1C(=O)O
InChIKey: NGFFIJQHBMXVTF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 417.87, ALogP 4.94, HBA 4, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1Oc1c(Cl)cccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: SIQSPIJXICYYSX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.29, ALogP 5.28, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(Oc2ccccc2C(=O)O)c1
InChIKey: PQFNRRBAVCCUKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.87, ALogP 4.94, HBA 4, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1Oc1cccc(F)c1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: DCIFJRWUJPIGHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity at mouse CCR2
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 421.83, ALogP 4.77, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): CC(NC(=O)c1cc(C(=O)c2ccccc2F)c[nH]1)C(C)(C)C
InChIKey: ZPDZHWRUBCTWMA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.38, ALogP 3.55, HBA 2, HBD 2, PSA 61.96, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1O)c1cc(C(=O)c2ccccc2F)c[nH]1
InChIKey: YCLBKVIKAJIQDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 338.34, ALogP 3.02, HBA 3, HBD 3, PSA 82.19, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1O)c1cc(C(=O)c2ccc(C(F)(F)F)cc2F)c[nH]1
InChIKey: JVMVXBCPJMWGJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.34, ALogP 4.04, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1O)c1cc(C(=O)c2csc3ccccc23)c[nH]1
InChIKey: DUGQQNVLFJIODS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.44, ALogP 4.1, HBA 4, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1
InChIKey: XXJUNPNRDXNZLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 356.33, ALogP 3.16, HBA 3, HBD 3, PSA 82.19, QED 0.61
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3cccc(C)c3C)CC2)o1
InChIKey: WEMHSCWXHCJWNO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 446.64, ALogP 5.21, HBA 5, HBD 1, PSA 44.54, QED 0.43
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCCN2CCN(c3ccc(C)c(C)c3)CC2)o1
InChIKey: RIVFPMOSCDGBFW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.64, ALogP 5.21, HBA 5, HBD 1, PSA 44.54, QED 0.43
Compound (SMILES): CCCc1nc(-c2ccccc2)c(CNCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)o1
InChIKey: NESWHGRJBVTWRA-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel expressed in HEK293 cells assessed as inhibition of calcium current by automated patch-clamp assay
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 494.68, ALogP 5.79, HBA 5, HBD 1, PSA 44.54, QED 0.27
Compound (SMILES): CC1(c2ccccc2)CC(c2ccccc2)=Nc2ccccc2N1
InChIKey: SDDSPCJRSZADIQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.42, ALogP 5.54, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccccc1
InChIKey: FTEVPRNQTOCDGU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.84, ALogP 4.63, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1cccc(Cl)c1
InChIKey: YISILPLXQXBHSP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.29, ALogP 5.28, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: OIGUMNDUYFBXEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: NEHQWOQOBXQTPU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.32, ALogP 5.35, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): CS(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1C(=O)O
InChIKey: AJGIINKDIHZCCN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.77, ALogP 3.2, HBA 4, HBD 2, PSA 92.7, QED 0.87
Compound (SMILES): CC(NC(=O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1)C(C)(C)O
InChIKey: ICJPMIDREVHXLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.34, ALogP 2.41, HBA 3, HBD 3, PSA 82.19, QED 0.73
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cc(C(=O)c2ccccc2F)c[nH]1
InChIKey: JONPLOXVIREWEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant N-terminal 6-His-tagged p38alpha expressed in Escherichia coli after 120 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.29, ALogP 3.92, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cl.Nc1ncc(-c2ccccc2)cc1-c1nc2ccccc2o1
InChIKey: URRCRRMTDWNLBQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 4.14, HBA 4, HBD 1, PSA 64.94, QED 0.6
Compound (SMILES): Cl.Nc1ncc(-c2ccncc2)cc1-c1nc2ccccc2o1
InChIKey: ZGBHFTWAEAWZCQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.31, ALogP 3.53, HBA 5, HBD 1, PSA 77.83, QED 0.61
Compound (SMILES): Cl.Nc1ncc(-c2cccnc2)cc1-c1nc2ccccc2o1
InChIKey: XJRASKRROFEJLS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.31, ALogP 3.53, HBA 5, HBD 1, PSA 77.83, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1Oc1nccnc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YLEICNORUHBECR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 440.26, ALogP 4.07, HBA 6, HBD 2, PSA 118.48, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1Oc1ncncc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: SDIFBRGWWZZSHN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.26, ALogP 4.07, HBA 6, HBD 2, PSA 118.48, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1Oc1cnccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: CEGJWTUOZKZMBT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 439.28, ALogP 4.68, HBA 5, HBD 2, PSA 105.59, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1Oc1ncccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: DQXWKJJFDWTHFG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 439.28, ALogP 4.68, HBA 5, HBD 2, PSA 105.59, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GQLXQNMFKWOOSD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): Cl.Cn1cc(-c2cnc(N)c(-c3nc4ccccc4o3)c2)cn1
InChIKey: SEWVBVBVRCTFBL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 291.31, ALogP 2.87, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Cl.Nc1ncc(-c2cnn(CCO)c2)cc1-c1nc2ccccc2o1
InChIKey: YRZOBUNOPUZGNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.34, ALogP 2.33, HBA 7, HBD 2, PSA 102.99, QED 0.6
Compound (SMILES): Cl.Nc1ncc(-c2cnn(C3CCOCC3)c2)cc1-c1nc2ccccc2o1
InChIKey: KCDDFQDOUWGXES-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 361.41, ALogP 3.69, HBA 7, HBD 1, PSA 91.99, QED 0.6
Compound (SMILES): Cl.Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccccc2o1
InChIKey: OABNRVVPPIKZHM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.42, ALogP 3.26, HBA 7, HBD 2, PSA 94.79, QED 0.58
Compound (SMILES): Cl.Cn1cc(-c2cncc(-c3nc4ccccc4o3)c2)cn1
InChIKey: JLBICLSINPOETJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.29, HBA 5, HBD 0, PSA 56.74, QED 0.56
Compound (SMILES): Cc1ccccc1NC(=O)NC(=O)c1ccccc1Cl
InChIKey: BXURYJIVZUMNBL-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 288.73, ALogP 3.61, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): N#CC(NCC(O)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: TXHWEOJNQLIGPU-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 321.21, ALogP 3.88, HBA 3, HBD 2, PSA 56.05, QED 0.88
Compound (SMILES): O=C(O)c1c(F)cccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MNLVCOBPDKQJKG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.71, ALogP 5.47, HBA 5, HBD 2, PSA 105.59, QED 0.47
Compound (SMILES): O=C(O)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: IMUSQOMYWQPLSQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: MLYSUAYMCWSVRI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): O=C(NCCO)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JPSNCFIAJUMDJJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 516.79, ALogP 4.36, HBA 6, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): O=S(=O)(Nc1cc(Cl)cnc1Oc1cccnc1)c1ccc(Cl)c(Cl)c1
InChIKey: MCLJHXMLKYITBX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.7, ALogP 5.03, HBA 5, HBD 1, PSA 81.18, QED 0.61
Compound (SMILES): Cl.c1ccc2oc(-c3cncc(-c4cnn(C5CCNCC5)c4)c3)nc2c1
InChIKey: HIPYNYQBKOVCQS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.41, ALogP 3.68, HBA 6, HBD 1, PSA 68.77, QED 0.61
Compound (SMILES): CNc1ncc(-c2cnn(C)c2)cc1-c1nc2ccccc2o1.Cl
InChIKey: VWONSVOYVJSMHS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.34, ALogP 3.33, HBA 6, HBD 1, PSA 68.77, QED 0.63
Compound (SMILES): Cl.Cn1cc(-c2cnc(NCc3ccccc3)c(-c3nc4ccccc4o3)c2)cn1
InChIKey: GVDDAJVCBWNGDP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 4.9, HBA 6, HBD 1, PSA 68.77, QED 0.47
Compound (SMILES): CNc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccccc2o1.Cl
InChIKey: CDVKFVPXMKGJQV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.72, HBA 7, HBD 2, PSA 80.8, QED 0.57
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl
InChIKey: BAIUQMWVGHZMCG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.46, ALogP 3.52, HBA 7, HBD 1, PSA 103.07, QED 0.56
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(Br)cc2)c(C)c1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: YBGHXXBGQNLURM-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 588.34, ALogP 5.74, HBA 4, HBD 2, PSA 92.34, QED 0.38
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1Cl
InChIKey: KNHPHYJEPPHVOV-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.66, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FXXZBAHVAGPHLH-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 350.65, ALogP 4.76, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: JQALEWWCAVYQEW-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 350.65, ALogP 4.76, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: WEIVAUBXKGGUMU-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 350.65, ALogP 4.76, HBA 2, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIKey: AIGKNZVPDLBPRX-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 335.73, ALogP 4.16, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WPZKKCHLDQPKDF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.73, ALogP 5.34, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=C(O)c1cncc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: VIQJVXBTZHDTPO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 474.71, ALogP 4.73, HBA 6, HBD 2, PSA 118.48, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cc(Cl)cnc1Oc1cncc(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: YHEVMXYWTAZKST-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 465.15, ALogP 5.68, HBA 5, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): N#Cc1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cn1
InChIKey: BKRGCNBSJMTXDH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.71, ALogP 4.9, HBA 6, HBD 1, PSA 104.97, QED 0.59
Compound (SMILES): O=S(=O)(Nc1cc(Cl)cnc1Oc1cccnn1)c1ccc(Cl)c(Cl)c1
InChIKey: YGRSQZLQJVIMGG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.69, ALogP 4.42, HBA 6, HBD 1, PSA 94.07, QED 0.64
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3cc[n+]([O-])cc3)cc2C2=CCCCC2)n1
InChIKey: UNUQXPAOWFSCKS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 385.43, ALogP 3.79, HBA 4, HBD 2, PSA 108.51, QED 0.53
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccncc3)cc2C2=CCCCC2)n1
InChIKey: HGOSXKUMUKYUKG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 369.43, ALogP 4.55, HBA 4, HBD 2, PSA 94.46, QED 0.71
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccc[n+]([O-])c3)cc2C2=CCCCC2)n1
InChIKey: HOIPNVGGHWSRDA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 385.43, ALogP 3.79, HBA 4, HBD 2, PSA 108.51, QED 0.53
Compound (SMILES): N#Cc1c[nH]c(C(=O)Nc2ccc(-c3cccnc3)cc2C2=CCCCC2)n1
InChIKey: FHYBSQKDICXOBL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human FMS by fluorescence polarization
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 369.43, ALogP 4.55, HBA 4, HBD 2, PSA 94.46, QED 0.71
Compound (SMILES): CCC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl
InChIKey: BFMMLIISCLLRTN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.49, ALogP 3.91, HBA 7, HBD 1, PSA 103.07, QED 0.54
Compound (SMILES): Cl.Nc1ncc(-c2cnn(C3CCN(C(=O)c4ccccc4)CC3)c2)cc1-c1nc2ccccc2o1
InChIKey: SYRRYWTXJUKPKV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.53, ALogP 4.81, HBA 7, HBD 1, PSA 103.07, QED 0.41
Compound (SMILES): COCC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl
InChIKey: NYXLUYHLBXKTEC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.48, ALogP 3.15, HBA 8, HBD 1, PSA 112.3, QED 0.52
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl
InChIKey: DNFFBPFIQFFBGS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.53, ALogP 3.06, HBA 8, HBD 1, PSA 106.31, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: SWMIHNZXBGWEHT-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.29, ALogP 4.53, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: LAQWXSZWFLYJOE-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 315.32, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
InChIKey: SIFZUZIJSUIQHX-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.62, ALogP 5.47, HBA 2, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: MBDFSFSHHDHDML-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 331.31, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIKey: CKMLFNQCVNTKHN-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 242.66, ALogP 0.96, HBA 5, HBD 1, PSA 103.3, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1cc(Cl)sc1Cl
InChIKey: ILXABJHIVUDACG-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 308.21, ALogP 3.86, HBA 3, HBD 1, PSA 46.17, QED 0.94