lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CN2C(=O)C(O)(CC(=O)c3ccncc3)c3cc(Br)ccc32)cc1OC
InChIKey: JOBCQQBMTHXPBN-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.35, ALogP 3.87, HBA 6, HBD 1, PSA 88.96, QED 0.5
Compound (SMILES): Cc1ccccc1CNC(=O)CN(Cc1ccccn1)Cc1ccccn1.O=C(O)C(F)(F)F
InChIKey: MMWSSWDFODGFCO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.46, ALogP 3.1, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): O=C(CN(Cc1ccccn1)Cc1ccccn1)NC1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: VGRDSKVSWFHEDN-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.47, ALogP 2.76, HBA 4, HBD 1, PSA 58.12, QED 0.69
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CN(Cc1ccccn1)Cc1ccccn1.O=C(O)C(F)(F)F
InChIKey: RSWYXIPPRCQEBS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 388.51, ALogP 3.62, HBA 4, HBD 1, PSA 58.12, QED 0.58
Compound (SMILES): O=C(CN(Cc1ccccn1)Cc1ccccn1)NCc1ccc2c(c1)OCO2.O=C(O)C(F)(F)F
InChIKey: CIEHCQPNDBHRNK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.44, ALogP 2.52, HBA 6, HBD 1, PSA 76.58, QED 0.64
Compound (SMILES): O=C(CN(Cc1ccccn1)Cc1ccccn1)NCc1csc(-c2cccs2)n1.O=C(O)C(F)(F)F
InChIKey: IRHMMLNJKCXMAS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.58, ALogP 3.98, HBA 7, HBD 1, PSA 71.01, QED 0.43
Compound (SMILES): Cc1nn(-c2ccccc2)nc1CNC(=O)CN(Cc1ccccn1)Cc1ccccn1.O=C(O)C(F)(F)F
InChIKey: FFUQTWQTVONOFI-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.51, ALogP 2.68, HBA 7, HBD 1, PSA 88.83, QED 0.44
Compound (SMILES): O=C(CN(Cc1ccccn1)Cc1ccccn1)NCc1ccc(-c2csnn2)cc1.O=C(O)C(F)(F)F
InChIKey: ZLIALLHEARWHIY-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.54, ALogP 3.31, HBA 7, HBD 1, PSA 83.9, QED 0.44
Compound (SMILES): COc1cc(C(C)C)c(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: ROHSVVGWMONNJN-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.99, ALogP 3.84, HBA 5, HBD 0, PSA 66.92, QED 0.69
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCO3)o1)N(Cc1ccco1)CC(F)(F)F
InChIKey: FBZZDYBJYQHRMW-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.39, ALogP 3.74, HBA 8, HBD 0, PSA 90.83, QED 0.51
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: GWEZMXDRLZJLML-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 456.48, ALogP 0.55, HBA 7, HBD 1, PSA 129.04, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CN(c3ccccc3C)S(C)(=O)=O)cc2)cc1
InChIKey: RSGDCXYDRJGYFR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 467.55, ALogP 3.66, HBA 5, HBD 2, PSA 104.81, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)cc1
InChIKey: VMXUXGZPTYFWAS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.54, ALogP 4.27, HBA 7, HBD 2, PSA 110.28, QED 0.42
Compound (SMILES): O=C(NCc1ccc(-n2cccc2)cc1)c1nc(Cn2ccc([N+](=O)[O-])n2)no1
InChIKey: UBFFOGHEXVQPOF-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.36, ALogP 1.94, HBA 9, HBD 1, PSA 133.91, QED 0.37
Compound (SMILES): COc1cccc2sc(CN(C)C(=O)C3CNCCN3c3ccc(F)cc3)c(C)c12.O=C(O)C(F)(F)F
InChIKey: UADVMLLZXPSLKK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.55, ALogP 3.79, HBA 5, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1=O
InChIKey: QACHASFKWQWFFX-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.58, ALogP 3.67, HBA 5, HBD 2, PSA 108.57, QED 0.44
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1
InChIKey: PHNKXJVGPMJTLZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.42, ALogP 4.03, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): Cc1cc(N(C)C)nc(Nc2ccccc2C)n1
InChIKey: OYXCDSXMERALRC-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.33, ALogP 2.9, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])s3)sc2c1
InChIKey: AOFUYHPCJRCVLO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 3.92, HBA 7, HBD 1, PSA 94.36, QED 0.56
Compound (SMILES): Cl.O=C(NCC(c1cccs1)N1CCOCC1)c1ccc([N+](=O)[O-])o1
InChIKey: OEANHBHXHMJYQV-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 2.05, HBA 7, HBD 1, PSA 97.85, QED 0.63
Compound (SMILES): CCN(CC)c1ncc(C(=O)c2ccc([N+](=O)[O-])o2)s1
InChIKey: UUAOMSIQGLAGEE-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.32, ALogP 2.72, HBA 7, HBD 0, PSA 89.48, QED 0.46
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CCc2ccccc2C1
InChIKey: VXTWGQNCAQAOJF-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.43, ALogP 3.95, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): O=C1CSC(c2cccnc2)N1c1ccc(Cl)cc1Cl
InChIKey: SMIUVUVGXOZUFW-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.22, ALogP 4.17, HBA 3, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): COc1ccc(-c2cnc(NC(=O)c3ccc(F)cc3)n2C)cc1
InChIKey: AVBIBHHCLCVAMN-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.34, ALogP 3.49, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)[C@H]1C[C@@H]1c1ccc(-c2ccc(CN(CCc3ccccn3)C(=O)C3CCC3)cc2)cc1
InChIKey: NLHPVWXORLVIBR-OUPRKWGVSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.57, ALogP 5.31, HBA 3, HBD 1, PSA 70.5, QED 0.48
Compound (SMILES): CN(C)CCN(C)Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: KTNFCSDRDDJUCN-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 450.82, ALogP 4.44, HBA 4, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: LGVDGZKYTVWTHZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.35, ALogP 2.39, HBA 5, HBD 3, PSA 100.01, QED 0.52
Compound (SMILES): N#Cc1ccc(C(=O)Nc2cccc(-c3cccc(CN4CCC(O)CC4)c3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: PXSSOBVHKUGFHL-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.51, ALogP 4.43, HBA 4, HBD 2, PSA 76.36, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)N1C[C@H]2C[C@@]2(c2ccccc2)C1
InChIKey: IVSXOIHQYQLTJO-QRWLVFNGSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.46, ALogP 4.01, HBA 4, HBD 1, PSA 58.12, QED 0.77
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: HSPRVXYJJVPOOT-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 388.47, ALogP 2.71, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1nc(-c2ccccn2)cs1
InChIKey: OMSNXVICVHFIOB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 400.89, ALogP 4.01, HBA 5, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: JNICPHYRPBDQGH-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.3, ALogP 2.75, HBA 7, HBD 0, PSA 100.15, QED 0.41
Compound (SMILES): CN1CCCN(C(=O)c2ccc(N3CCCC3)cc2Cl)CC1
InChIKey: PETPFHJBLGYDPJ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.85, ALogP 2.72, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CCCNC(=O)Nc1cccc(-c2nc3ncccc3o2)c1
InChIKey: BNNJBWCWRGXSKG-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.33, ALogP 3.42, HBA 4, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): CN(C)c1ccc(N)cc1CN(CC1CCCO1)S(C)(=O)=O
InChIKey: IFRGCKUQALJWTR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.45, ALogP 1.28, HBA 5, HBD 1, PSA 75.87, QED 0.8
Compound (SMILES): COc1ccc(C2CC(c3ccccc3Cl)=NN2C(=O)CNC(=O)C2CCC2)cc1
InChIKey: IFLMSXJAQTYVGV-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.92, ALogP 3.94, HBA 4, HBD 1, PSA 71, QED 0.76
Compound (SMILES): COc1ccc(C2CC(c3ccccc3Cl)=NN2C(=O)CNC(=O)C2CCCC2)cc1
InChIKey: FYSOKTDQYWUAAB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 439.94, ALogP 4.33, HBA 4, HBD 1, PSA 71, QED 0.73
Compound (SMILES): Cc1nc2c(-c3cccs3)c(C)nn2c(NCCO)c1C
InChIKey: FSIPXDSKPOBFCJ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.4, ALogP 2.79, HBA 6, HBD 2, PSA 62.45, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1(C(=O)NCc2ccco2)CCCCC1
InChIKey: ZSRJLXBXSROVAR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 409.41, ALogP 4.44, HBA 3, HBD 3, PSA 83.37, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1
InChIKey: IDIFARLFPJSCJD-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.76, ALogP 4.23, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCN(CC)c1nc(Nc2ccncc2)nc2ccccc12
InChIKey: VZMRLUBYFHOMSY-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.61, HBA 5, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): COc1ccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2cccs2)cc1OC
InChIKey: XJUUSNKAQPBQAB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 485.59, ALogP 4.13, HBA 7, HBD 1, PSA 97.3, QED 0.54
Compound (SMILES): COc1ccccc1C1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1cccs1
InChIKey: BMXAVXNMHFYUKX-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.56, ALogP 4.12, HBA 6, HBD 1, PSA 88.07, QED 0.61
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3cccs3)C(c3ccccc3OC)C2)cc1
InChIKey: PIMIJBYVESIJEL-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.59, ALogP 4.51, HBA 6, HBD 1, PSA 88.07, QED 0.55
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC1CCCCCC1
InChIKey: GMYQFWCCTIYLPJ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 3.6, HBA 4, HBD 1, PSA 78.96, QED 0.51
Compound (SMILES): CCOc1ccc(CN(C)Cc2nc(Nc3ccc(C)cc3)[nH]c(=N)n2)cc1
InChIKey: LVLBFQCRZJVCBK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 3.37, HBA 6, HBD 3, PSA 89.92, QED 0.56
Compound (SMILES): CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nnc(C3CCCCC3)s2)c1
InChIKey: ZJRBKDBZBZIZLT-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.55, ALogP 5.21, HBA 5, HBD 2, PSA 83.98, QED 0.67
Compound (SMILES): CCN(CC)c1nc(N(C)C)nc2c1CN(Cc1ccccc1)CC2
InChIKey: YHMFJPBUCWUWIX-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.49, ALogP 2.95, HBA 5, HBD 0, PSA 35.5, QED 0.81
Compound (SMILES): Cc1nnnn1-c1cccc(C(=O)N2CCC[C@@]3(C)c4ncncc4CCC23)c1
InChIKey: PHFUIZJZVYGZEZ-BDPMCISCSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.46, ALogP 2.27, HBA 7, HBD 0, PSA 89.69, QED 0.67
Compound (SMILES): C=CCOCC1Cn2nc([N+](=O)[O-])nc2O1
InChIKey: XCIGYDSRMPHJCR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.19, ALogP 0.15, HBA 7, HBD 0, PSA 92.31, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1
InChIKey: FBKSAOVRFLIOTH-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.83, ALogP 5.06, HBA 4, HBD 2, PSA 101.34, QED 0.45
Compound (SMILES): C=CCn1nc([N+](=O)[O-])nc1Oc1ccc(Cl)cc1Cl
InChIKey: ZEIGSUYNVNRGMZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.12, ALogP 3.47, HBA 6, HBD 0, PSA 83.08, QED 0.48
Compound (SMILES): Cc1c(C#N)c([N+](=O)[O-])nn1Cc1cccc(Cl)c1Cl
InChIKey: JYVORWNTGSCYBT-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.13, ALogP 3.33, HBA 5, HBD 0, PSA 84.75, QED 0.64
Compound (SMILES): Cc1c(CNC(=O)c2ccc(Cn3cc(Cl)c([N+](=O)[O-])n3)cc2)cnn1C
InChIKey: KXAXXRVPKSZJPD-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.82, ALogP 2.46, HBA 7, HBD 1, PSA 107.88, QED 0.52
Compound (SMILES): Cc1[nH]nc(C(F)(F)F)c1NC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1
InChIKey: SVMCCVJGHNRPCB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.69, ALogP 2.52, HBA 6, HBD 2, PSA 118.74, QED 0.62
Compound (SMILES): Cc1c([N+](=O)[O-])c(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)nn1C
InChIKey: XOFUZPWNRGSEFK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.41, ALogP 2.95, HBA 7, HBD 1, PSA 113.85, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Br)cn1)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
InChIKey: AXIRWXYZXDBPSS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.2, ALogP 2.64, HBA 7, HBD 1, PSA 115.84, QED 0.52
Compound (SMILES): CC1=NN(C(=O)CCn2cnc([N+](=O)[O-])n2)C(O)(C(F)(F)F)C1
InChIKey: GRHWYPPSXBNGFO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.23, ALogP 0.44, HBA 8, HBD 1, PSA 126.75, QED 0.63
Compound (SMILES): Cl.Cl.O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCN(CC(O)c2cc3c(cn2)OCS3)CC1
InChIKey: USSPVKYGCOYPPK-LJPOJLKRSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.55, ALogP 2.43, HBA 8, HBD 1, PSA 70.83, QED 0.62
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1cccnc1
InChIKey: QKORLSWPVRPZBR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 339.83, ALogP 4.58, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)C=Cc2ccc(CC)o2)cc1
InChIKey: UTSZTJHXNMGFRG-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.34, ALogP 3.89, HBA 3, HBD 1, PSA 51.47, QED 0.82
Compound (SMILES): O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2ccc(-n3ccnc3)cc2)CC1
InChIKey: JPQRIZJUPVGDRV-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.49, ALogP 3.4, HBA 5, HBD 0, PSA 58.44, QED 0.6
Compound (SMILES): CC1(Oc2cncc(Cl)c2)CCN(Cc2cc3ccccc3[nH]2)C1
InChIKey: MYGNPMXGOVEGAS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.84, ALogP 4.26, HBA 3, HBD 1, PSA 41.15, QED 0.77
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])s3)ccc2OC)cc1
InChIKey: DYOXCKGIGMXWNR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 3.73, HBA 8, HBD 2, PSA 136.87, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1
InChIKey: DFLAFSYUXCLQFF-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.43, ALogP 3.99, HBA 7, HBD 2, PSA 114.23, QED 0.51
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: FTBYRSYTFFHHBD-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.76, ALogP 3.88, HBA 5, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2ccc([N+](=O)[O-])s2)ccc1Br
InChIKey: TVZGOIYYBHETMX-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.19, ALogP 3.98, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccc1)c1ccccc1
InChIKey: ONKXTQWTNUGHTK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.45, ALogP 3.94, HBA 3, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CNC(c3nc4ccccc4[nH]3)C(C)C)n2)cc1
InChIKey: FGDJGZMORZIQKZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 402.51, ALogP 3.87, HBA 7, HBD 4, PSA 117.43, QED 0.37
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc([N+](=O)[O-])s1
InChIKey: ZJUQAWUKYWBQNI-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 2.69, HBA 6, HBD 1, PSA 109.62, QED 0.63
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)C=Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2)o1
InChIKey: QXKZLXTWVNQSOA-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.55, ALogP 3.38, HBA 7, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): O=C(Nc1nc2cc(Cl)ccc2o1)c1cccc(Cl)c1
InChIKey: YKSGIIHTBSYVHC-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.14, ALogP 4.39, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CN(C(=O)c2ccc(F)cc2)CCS1
InChIKey: QIAODCQHVCNEJE-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.88, ALogP 3.35, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIKey: IKKNWNPYWGXRGL-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.14, ALogP 4.55, HBA 3, HBD 2, PSA 84.27, QED 0.64
Compound (SMILES): NCC(Cc1ccccc1)NC(=O)c1cnc(-c2c[nH]c3ncccc23)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZDHRAOIQGXKPNG-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.47, ALogP 2.99, HBA 5, HBD 3, PSA 96.69, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1cc(C(N)=O)ccc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LAOUVZIQZPCFJY-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.51, ALogP 4.32, HBA 4, HBD 2, PSA 88.32, QED 0.65
Compound (SMILES): N#Cc1cccc(CN2CCC(N(Cc3cccnc3)C(=O)c3cc(F)c(F)cc3F)CC2)c1
InChIKey: MCHMPJWVRBHYOW-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 464.49, ALogP 4.68, HBA 4, HBD 0, PSA 60.23, QED 0.5
Compound (SMILES): N#Cc1cccc(CN2CCC(c3nc(-c4ccc(C(F)(F)F)nc4)no3)CC2)c1
InChIKey: QYCPHKGPNGFPQA-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.4, ALogP 4.4, HBA 6, HBD 0, PSA 78.84, QED 0.63
Compound (SMILES): Cc1nnc(-c2nc(NCc3ccc(Cl)cc3)c3cccnc3c2O)[nH]1
InChIKey: DIXHCYQSXOUXLR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.81, ALogP 3.69, HBA 6, HBD 3, PSA 99.61, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc(N)c(-c3nc4ccc(F)cc4[nH]3)c2)cc1
InChIKey: BOYZKJDOHUCNOO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 361.38, ALogP 3.97, HBA 4, HBD 3, PSA 96.69, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3ccncc3c(=O)n2CCOc2ccccc2)cc1
InChIKey: BNGNVHGQPRZEII-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.41, ALogP 3.55, HBA 6, HBD 0, PSA 66.24, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccsc1C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZQAGYUDWHJCHQE-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 406.51, ALogP 4.07, HBA 5, HBD 2, PSA 88.32, QED 0.67
Compound (SMILES): Cc1nc(-c2ccc3c(c2)OCO3)sc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: CGGMOYBYQJKBBH-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.42, ALogP 3.51, HBA 7, HBD 1, PSA 78.91, QED 0.73
Compound (SMILES): Cc1cccc(N2CCCN(Cc3c[nH]c4ccccc34)CC2)n1
InChIKey: KNLBYRQBNFKUFN-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.44, ALogP 3.58, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): O=C(CCCn1cnc([N+](=O)[O-])n1)Nc1cccc(Cl)c1
InChIKey: QBFVUIJDVLDFEZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.71, ALogP 2.26, HBA 6, HBD 1, PSA 102.95, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cc2)C(c2ccncc2)n2ncc(C(=O)Nc3ccccc3)c2N1
InChIKey: FXQCKYXUEWFTCS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.95, ALogP 5.11, HBA 6, HBD 3, PSA 100.94, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(C)(C)C)nc(N3CCOCC3)n2)n1
InChIKey: HVNDUQCMEFPXBB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 1.72, HBA 8, HBD 1, PSA 80.99, QED 0.92
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCc3ccco3)cc21
InChIKey: NZAOLICCWFQBIQ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 379.44, ALogP 4.34, HBA 4, HBD 2, PSA 74.58, QED 0.71
Compound (SMILES): O=C(NCCc1cccnc1)c1ccc(-c2ccccc2F)o1
InChIKey: MKPWEDPJUHSQIE-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 310.33, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)N3CCCCC3c3cccnc3)c1CO2
InChIKey: IVCXFKFEMIEJHP-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.43, ALogP 4.3, HBA 5, HBD 0, PSA 68.46, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(C#N)c3)n2)cc1
InChIKey: KPUZXKGSRTVVNK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.36, ALogP 3.72, HBA 5, HBD 2, PSA 90.7, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIKey: MOCPXOHLIRGAAR-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.83, ALogP 4.25, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(-c3cc(C)n[nH]3)ccc2C)cc1OC
InChIKey: CXXODBUXOBNGPY-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.46, ALogP 3.51, HBA 5, HBD 2, PSA 93.31, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3cc(C)n[nH]3)ccc2C)c1
InChIKey: QFLXCKKJOZRUHQ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 355.46, ALogP 4.11, HBA 3, HBD 2, PSA 74.85, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1)N1CCOCC1
InChIKey: ADNYXMUCYMCKQX-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.52, ALogP 2.78, HBA 9, HBD 0, PSA 103.99, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCC2c2ccc3c(c2)OCCCO3)cc1)c1ccco1
InChIKey: PKHDTILXYNYSRO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 432.48, ALogP 4.67, HBA 5, HBD 1, PSA 81.01, QED 0.65
Compound (SMILES): O=C(NCCCn1cnc2ccccc21)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: XTRBEEOYCWUDTQ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.43, ALogP 3.7, HBA 5, HBD 2, PSA 89.16, QED 0.47
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(C4CC4)nc4c3cnn4C(C)C)cc2)CC(C)O1
InChIKey: XQXMTACMRPGPGY-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.62, ALogP 3.94, HBA 7, HBD 1, PSA 106.42, QED 0.55
Compound (SMILES): CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: SJYUZCVJMYNDFK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.49, ALogP 3.67, HBA 8, HBD 0, PSA 77.69, QED 0.56
Compound (SMILES): C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: AGHCDIYOVINBHM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.5, ALogP 3.83, HBA 8, HBD 0, PSA 77.69, QED 0.41
Compound (SMILES): O=C(NCCc1cccnc1)c1csc(-c2ccccc2)n1
InChIKey: HELJQBBBZWGIAU-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 309.39, ALogP 3.18, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cl.N#Cc1cnc(Nc2cccc(CCN3CCOCC3)c2)nc1Nc1ccccc1C(N)=O
InChIKey: XDWITQCMZJNWMM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 2.81, HBA 8, HBD 3, PSA 129.19, QED 0.48
Compound (SMILES): CCOc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NC4CCCC4)c(=O)c3c2)cc1
InChIKey: SZOKNHQWTPEAAZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.56, ALogP 3.42, HBA 5, HBD 2, PSA 108.57, QED 0.55
Compound (SMILES): CC(=O)Nc1nc(-c2cc(C)ccc2C)c(C)s1
InChIKey: ZMZVUOKKEBUEBB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.36, ALogP 3.69, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CCC(=O)N1N=C(c2ccc3c(c2)CCCC3)Sc2c1ncn2C(=O)CC
InChIKey: XKCDEPPGEGNSCE-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.49, ALogP 4.02, HBA 6, HBD 0, PSA 67.56, QED 0.8
Compound (SMILES): O=c1[nH]c(C=Cc2cccc(OCCOc3ccccc3)c2)nc(O)c1[N+](=O)[O-]
InChIKey: AYNFGLBDLZVXDF-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.37, ALogP 3.01, HBA 7, HBD 2, PSA 127.58, QED 0.34
Compound (SMILES): Cc1cc(NC(=O)C2CC2)ccc1OC1CCN(Cc2ccco2)CC1.O=C(O)C(F)(F)F
InChIKey: FFQQEJWYDJNJQM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 354.45, ALogP 3.98, HBA 4, HBD 1, PSA 54.71, QED 0.85
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cc(N3CCOCC3)n2)cc1
InChIKey: HJHRNJUMBGWJEV-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 3.12, HBA 6, HBD 1, PSA 63.17, QED 0.79
Compound (SMILES): CCNc1cc(-c2ccccn2)nc(Nc2ccccc2)n1
InChIKey: SVMGCDUSVJUMLA-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.36, ALogP 3.71, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CCNc1cc(-c2ccccn2)nc(Nc2ccc(OC)cc2)n1
InChIKey: CGOJBXYVVIWDPG-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.38, ALogP 3.72, HBA 6, HBD 2, PSA 71.96, QED 0.72
Compound (SMILES): OCC1CCCCN1c1cc(-c2ccccn2)nc(Nc2ccccc2)n1
InChIKey: AQSAUJOSPVHKGC-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 361.45, ALogP 3.63, HBA 6, HBD 2, PSA 74.17, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccccn3)cc(N3CCCC(O)C3)n2)cc1
InChIKey: WZMYLPAUUZGUBC-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.45, ALogP 3.55, HBA 6, HBD 2, PSA 74.17, QED 0.74
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccn3)cc(N3CCCC(O)C3)n2)cc1
InChIKey: XWECTRWEVZKUOF-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.45, ALogP 3.25, HBA 7, HBD 2, PSA 83.4, QED 0.71
Compound (SMILES): Cc1nn(-c2nc(N)nc(-c3ccccn3)n2)c(N)c1-c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GEVMEZORPKTVMS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.38, ALogP 2.26, HBA 8, HBD 2, PSA 121.42, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccn2)nc(-n2nc(-c3ccccc3)cc2N)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGVAUTHQUPENHT-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.36, ALogP 1.95, HBA 8, HBD 2, PSA 121.42, QED 0.59
Compound (SMILES): CC(C)(C)C(=O)NCCc1csc(-c2ccc(F)cc2)n1
InChIKey: LCPCRDWDUMAMCD-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 306.41, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): Cn1nccc1-c1cc(OC(CN)c2ccccc2)cnc1-c1ccco1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XSIMSFWKQXFSMB-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.42, ALogP 3.82, HBA 6, HBD 1, PSA 79.1, QED 0.57
Compound (SMILES): O=C(Cc1ccc(F)cc1)N(Cc1cccnc1)C1CCN(CCc2cccs2)CC1
InChIKey: WJAARBCPSJUOIT-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.58, ALogP 4.56, HBA 4, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): COCc1cnc2c(c1SCc1c(F)cccc1Cl)c(=O)n(C)c(=O)n2C
InChIKey: KFDRUHFDNDQSJH-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.87, ALogP 2.86, HBA 7, HBD 0, PSA 66.12, QED 0.61
Compound (SMILES): CNC(=O)C1Cc2ccccc2N1C(=O)COc1cccc(OC)c1
InChIKey: TYPIDMNIIKGHGI-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.38, ALogP 1.78, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): CCOc1ccc(OCC(=O)N2c3ccccc3CC2C(=O)NC)cc1
InChIKey: ARBZLRCLVZYNEO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 2.17, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): CNC(=O)C1Cc2ccccc2N1C(=O)Cc1ccccc1
InChIKey: CJWBJYWMRVGLTD-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.35, ALogP 1.93, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CNC(=O)C1Cc2ccccc2N1C(=O)Cc1ccc(OC)cc1
InChIKey: ZTTQGRHFWHHKNS-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 1.94, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCOc1ccc(CC(=O)N2c3ccccc3CC2C(=O)NC)cc1
InChIKey: HZVVCHNAXQRECT-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.41, ALogP 2.33, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): CNC(=O)C1Cc2ccccc2N1C(=O)Cc1ccc(F)cc1
InChIKey: DGMCJLTWFVDVMD-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.34, ALogP 2.07, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCCC1
InChIKey: UCCUALNXXDPDNF-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.44, ALogP 3.04, HBA 6, HBD 0, PSA 63.39, QED 0.66