lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1cc2ccccc2s1)c1ncc2c(N)nc(N)nc2n1
InChIKey: IHKGQGZPMBQGEH-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 337.41, ALogP 2.44, HBA 8, HBD 2, PSA 106.84, QED 0.59
Compound (SMILES): CC(C)(C)CC(=O)NCCc1csc(-c2ccc(F)cc2)n1
InChIKey: SRNPBCMOLIUOCX-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 320.43, ALogP 4.04, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): O=C(NC(CO)c1ccc(F)cc1)c1ccc(-c2c[nH]c3ncccc23)s1.O=C(O)C(F)(F)F
InChIKey: OTGBOZWJGSEJEF-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 381.43, ALogP 3.89, HBA 4, HBD 3, PSA 78.01, QED 0.49
Compound (SMILES): Clc1ccc(OCCN2CCCCC2c2cccnc2)c(Cl)c1
InChIKey: NHSNWJMYKRSPCQ-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 351.28, ALogP 4.99, HBA 3, HBD 0, PSA 25.36, QED 0.76
Compound (SMILES): Nc1nc(-c2ccccc2)cc(-c2nc3cccnc3[nH]2)n1
InChIKey: TYZUIXKNWRCPMD-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 288.31, ALogP 2.66, HBA 5, HBD 2, PSA 93.37, QED 0.59
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: LVHBEPQFMJQKST-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 419.48, ALogP 3.01, HBA 8, HBD 0, PSA 94.76, QED 0.56
Compound (SMILES): N#CN1CC[C@@H](NC(=O)Nc2ccccc2Oc2ccccc2)C1
InChIKey: HBLAUSXXGSZKGP-CQSZACIVSA-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 322.37, ALogP 3.16, HBA 4, HBD 2, PSA 77.39, QED 0.85
Compound (SMILES): CCc1ccc2nc(NC(=O)c3cc(N4CCOCC4)ccn3)sc2c1
InChIKey: CVILIJVBHCDMDV-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 368.46, ALogP 3.34, HBA 6, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): Cl.Cl.Nc1nonc1-c1nc2cncc(C(=O)N3CC[C@H](N)C3)c2n1CC1CC1
InChIKey: NFTLDXCJSWJREQ-XRIOVQLTSA-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 368.4, ALogP 0.65, HBA 9, HBD 2, PSA 141.98, QED 0.68
Compound (SMILES): O=C(NCCNc1noc(-c2ccc([N+](=O)[O-])cc2)n1)c1ccc(Cl)cc1
InChIKey: HOGDSUZVEHIJII-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 387.78, ALogP 3.14, HBA 7, HBD 2, PSA 123.19, QED 0.36
Compound (SMILES): Cn1ccnc1CN1CCc2[nH]cnc2C1c1ccccc1OCc1ccccc1
InChIKey: FQHHZTOGNOICMY-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 399.5, ALogP 3.87, HBA 5, HBD 1, PSA 58.97, QED 0.53
Compound (SMILES): CN1CCC(N(C)c2nccc(N3CCN(C(=O)c4cccc(-c5cccnc5)c4)CC3)n2)CC1
InChIKey: JKLUROCNSHNXJR-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 471.61, ALogP 3.03, HBA 7, HBD 0, PSA 68.7, QED 0.57
Compound (SMILES): CCN(C)Cc1ccc(N2CCC(NS(=O)(=O)c3ccc4c(c3)CCO4)CC2)nc1
InChIKey: NOQFVBYWEZCVGL-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 430.57, ALogP 2.42, HBA 6, HBD 1, PSA 74.77, QED 0.73
Compound (SMILES): CC(C)c1sc(Cl)nc1C(=O)NCCc1nc(C(=O)Nc2ccc3c(c2)OCO3)cs1
InChIKey: QCSPZQXHJTXQAS-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 478.98, ALogP 4.33, HBA 8, HBD 2, PSA 102.44, QED 0.52
Compound (SMILES): Cc1cc(N2CCc3ccccc3C2)nc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1.Cl
InChIKey: DMLVXRAODQZJRS-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 465.58, ALogP 3.11, HBA 7, HBD 1, PSA 87.66, QED 0.62
Compound (SMILES): CN(Cc1cccnc1)Cc1ccc(N2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)nc1
InChIKey: ZHSWAHMYNFUYLP-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 476.02, ALogP 4.14, HBA 5, HBD 0, PSA 52.57, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)C)cc1Nc1ncc(-c2cccc(F)c2)cn1
InChIKey: KNMUKAAFIINXHC-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 416.48, ALogP 3.72, HBA 6, HBD 2, PSA 93.21, QED 0.61
Compound (SMILES): N#Cc1cccc(Nc2nccc(N3CCC(NS(=O)(=O)c4cccc(C#N)c4)CC3)n2)c1.O=C(O)C(F)(F)F
InChIKey: YEXSJCJYQRLZDZ-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 459.54, ALogP 2.91, HBA 8, HBD 2, PSA 134.8, QED 0.57
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(-c2nnc(-c3ccc(OC)cc3)o2)cc1
InChIKey: ORXXTWGCZUDUQA-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 365.43, ALogP 4.79, HBA 5, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Cl)cc1)CCCC3
InChIKey: UQCSYEMAYJXJNE-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 313.79, ALogP 3.53, HBA 3, HBD 1, PSA 50.16, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1Cl)c1cccn1-c1cccnc1
InChIKey: QZHPJFOSCHSNAB-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.8, ALogP 3.5, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(N[C@H](CO)c1ccccc1)c1ccc(-c2c[nH]c3nccc(C(F)(F)F)c23)s1
InChIKey: WKCDURKNWXGSCR-OAHLLOKOSA-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 431.44, ALogP 4.77, HBA 4, HBD 3, PSA 78.01, QED 0.43
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)o1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: WYAUNISRHUZLPM-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.46, ALogP 3.93, HBA 4, HBD 1, PSA 56.92, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1NC(=O)CCCc1c[nH]c2ccccc12
InChIKey: IHKXZRDXNHDYGW-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 493.59, ALogP 4.95, HBA 5, HBD 3, PSA 109.52, QED 0.29
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Cc4ccc(Cl)c(Cl)c4)CC3)c2c1
InChIKey: FPRRGQMMFSDGPO-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 489.4, ALogP 3.54, HBA 6, HBD 1, PSA 76.46, QED 0.55
Compound (SMILES): Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)C(=O)C=Cc1sc2ccccc2c1Cl
InChIKey: TUQZMCANGASMFC-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 478.04, ALogP 4.4, HBA 6, HBD 0, PSA 72.27, QED 0.51
Compound (SMILES): O=C(CN1CCN(c2ccccn2)CC1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: REMDWQDHVYSWQZ-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 492.05, ALogP 3.06, HBA 6, HBD 1, PSA 85.85, QED 0.67
Compound (SMILES): CC(C)COC(=O)Nc1ccc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)c(F)c1
InChIKey: OSYRVJBGLOVUFO-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.58, ALogP 4.23, HBA 5, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): Cn1c(CC(=O)NNC(=O)c2ccc3ccccc3n2)nc2ccccc21
InChIKey: CMKQQROZNLHATO-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 359.39, ALogP 2.13, HBA 5, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)N3CCC3)sc2c1Cl
InChIKey: MWYRNPUITWSHDF-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 316.21, ALogP 4.06, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1ccc(-c2ccccc2)cc1
InChIKey: BJYBZADPPGFSDC-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 317.35, ALogP 2.82, HBA 3, HBD 2, PSA 71.09, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)CO)cc2)cc1
InChIKey: OUVZIEWRZBAKDG-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 300.31, ALogP 1.88, HBA 4, HBD 3, PSA 87.66, QED 0.79
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: BSJIULQYPGNRAQ-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 422.92, ALogP 3.36, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1nc(C(=O)Nc2ccc3c(c2)OCO3)nn1-c1ccc(Cl)cc1
InChIKey: CWVDVDGPFJFFAV-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 356.77, ALogP 3.21, HBA 6, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)N=c2[nH]cccc2C)c1
InChIKey: SPLYXRSUMHFDJS-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 337.38, ALogP 3.25, HBA 4, HBD 1, PSA 80.48, QED 0.79
Compound (SMILES): Cc1nc(C(=O)Nc2ccc3c(c2)OCO3)nn1-c1ccc(F)cc1
InChIKey: IGGHKNAXXIPGND-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 340.31, ALogP 2.7, HBA 6, HBD 1, PSA 78.27, QED 0.79
Compound (SMILES): COc1cc(OC)cc(C(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2nccn2C)c1
InChIKey: PBGRWOYGHSSVKH-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 489.9, ALogP 4.18, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)NC3(CCc4ccccc43)C2=O)c1
InChIKey: RFVCDDZCDHKRCY-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 320.39, ALogP 3.2, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)c2nonc12
InChIKey: YJPRNBFXFNUFMK-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 326.42, ALogP 2.1, HBA 6, HBD 0, PSA 79.54, QED 0.78
Compound (SMILES): Cc1cc(C)nc(N2CCC(N(Cc3cccnc3)C(=O)c3cccc(C#N)c3)CC2)n1
InChIKey: YNARKMIBDJDERR-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 426.52, ALogP 3.67, HBA 6, HBD 0, PSA 86.01, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2-c2nc(C)c(C)c(=O)[nH]2)cc1
InChIKey: SPULCWPTJVFEOS-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 458.54, ALogP 2.16, HBA 7, HBD 2, PSA 130.05, QED 0.56
Compound (SMILES): COc1ccc(OC)c2c(=O)c(Cc3ccccc3)c(C)[nH]c12
InChIKey: HFMXQAKMWIZKBX-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 309.37, ALogP 3.44, HBA 3, HBD 1, PSA 51.32, QED 0.8
Compound (SMILES): COc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccnc1
InChIKey: MDMWGCPGXIVTEX-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 294.38, ALogP 2.43, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): Cn1c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2ccncc21
InChIKey: WOPQVBHWIZFFNA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 410.83, ALogP 3.36, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CCCn1c(NC(=O)CCn2cc(Br)cn2)nc2ccccc21
InChIKey: MMMXEMWWWBFMDW-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 376.26, ALogP 3.43, HBA 5, HBD 1, PSA 64.74, QED 0.72
Compound (SMILES): CCn1c(NC(=O)Cc2ccc(F)cc2)nc2ccccc21
InChIKey: MFFUWLMCCVBMSY-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 297.33, ALogP 3.38, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CCCn1c(NC(=O)Cc2ccc(Cl)cc2)nc2ccccc21
InChIKey: MSXWRFRSHICNJF-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 327.82, ALogP 4.28, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)ccc1NCCN
InChIKey: LNZQCGXPDZCWBU-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 429.53, ALogP 2.96, HBA 8, HBD 3, PSA 112.12, QED 0.5
Compound (SMILES): CN(C)Cc1cccc(Nc2nccc(-c3ccc(NCCN)c(C#N)c3)n2)c1
InChIKey: KCMGZOGVSPYOCX-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 387.49, ALogP 3.19, HBA 7, HBD 3, PSA 102.89, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)c1ccc([N+](=O)[O-])cc1
InChIKey: UICHFTGMXUMBLQ-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 474.52, ALogP 2.99, HBA 8, HBD 1, PSA 131.74, QED 0.43
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1cccnc1
InChIKey: LOMOPPMYYOELGK-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 443.32, ALogP 3.91, HBA 5, HBD 1, PSA 70.5, QED 0.61
Compound (SMILES): Cc1ccc2sc(NC(=O)Cn3cnc([N+](=O)[O-])n3)nc2c1
InChIKey: SLRIWGDRQOBIKW-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 318.32, ALogP 1.74, HBA 8, HBD 1, PSA 115.84, QED 0.58
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2c1
InChIKey: OPMISVQVPLEXND-NSCUHMNNSA-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 454.52, ALogP 3.45, HBA 6, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1
InChIKey: COUDJHPISYHWET-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 344.41, ALogP 4.95, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1cc2cc(CNc3ccc4c(c3)OCO4)c(=O)n(CCO)c2cc1C
InChIKey: SNAZFULXPXUFDR-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 366.42, ALogP 2.95, HBA 6, HBD 2, PSA 72.72, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cn2nc(C(=O)Nc3ccncn3)c3ccccc32)cc1
InChIKey: FQWCTSFVJUCDMS-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 464.55, ALogP 3.16, HBA 7, HBD 1, PSA 110.08, QED 0.43
Compound (SMILES): Cc1nn2c(=O)c3c([nH]c2c1-c1ccc(Br)cc1)CCCC3
InChIKey: CCXRGKPWAQZQGC-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 358.24, ALogP 3.64, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): COc1ccc(C(=O)NC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1Cl
InChIKey: KOWIZGKBMLPJMR-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 458.92, ALogP 3.09, HBA 6, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): Cc1cccnc1CN1CCN(CCCOc2ccc(-c3ccc(C(N)=O)cc3)cc2)CC1
InChIKey: LOPOCRKZBKUVLV-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 444.58, ALogP 3.74, HBA 5, HBD 1, PSA 71.69, QED 0.51
Compound (SMILES): c1ccc2[nH]c(-c3ccc(N4CCCC4)nc3)nc2c1
InChIKey: NMYMRRYELQPLMB-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 264.33, ALogP 3.23, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(C(=O)Nc1ccccc1F)N(C)CC(=O)Nc1cccc2ccccc12
InChIKey: AZHUKVCBLLMGQH-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 379.44, ALogP 3.88, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
InChIKey: OWHDETKHTAYSHV-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 417.47, ALogP 3.58, HBA 9, HBD 2, PSA 125.3, QED 0.48
Compound (SMILES): CC(c1ccc2c(c1)CCCC2)N(C)c1ncc2c(N)nc(N)nc2n1
InChIKey: KXSXIFFPCDJUPY-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 349.44, ALogP 2.66, HBA 7, HBD 2, PSA 106.84, QED 0.75
Compound (SMILES): CC(c1cc(Cl)cc(Cl)c1)N(C)c1ncc2c(N)nc(N)nc2n1
InChIKey: UCTWSKPOBKSLHG-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 364.24, ALogP 3.09, HBA 7, HBD 2, PSA 106.84, QED 0.74
Compound (SMILES): COc1ccc(C(C)N(C)c2ncc3c(N)nc(N)nc3n2)cc1F
InChIKey: KYSDLIRIVUETGK-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 343.37, ALogP 1.93, HBA 8, HBD 2, PSA 116.07, QED 0.74
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1N1CCCN(C(=O)Cc2ccc(F)c(F)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VWMQIKZKYHCUIE-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 464.52, ALogP 3.57, HBA 4, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): O=C(O)C(F)(F)F.O=c1ccc2ccc(F)c3c2n1C[C@H]3CN1CCC(NCc2cc3ccccc3o2)CC1
InChIKey: ZNFWQYGUCWDWJP-FSRHSHDFSA-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 431.51, ALogP 4.24, HBA 5, HBD 1, PSA 50.41, QED 0.51
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@@H](Oc2cc3cnccc3cc2-c2ccsc2)CC1.O=C(O)C(F)(F)F
InChIKey: MQYQAAHAGIQUIU-GNXQHMNLSA-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 402.54, ALogP 4.2, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): COc1ccnc2[nH]cc(-c3cc(C(=O)N[C@H](CO)c4ccccc4)co3)c12
InChIKey: XLDPHGRFRISBLZ-MRXNPFEDSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.4, ALogP 3.29, HBA 5, HBD 3, PSA 100.38, QED 0.48
Compound (SMILES): Cc1c(C(=O)NCCCCn2ccnc2)oc2c(C)cccc12
InChIKey: DUHVRJKHZBXJPK-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 311.38, ALogP 3.46, HBA 4, HBD 1, PSA 60.06, QED 0.71
Compound (SMILES): COc1ccc(-c2cnc(NC(=O)c3cc(-c4ccccn4)n[nH]3)n2C)cc1
InChIKey: DSHWTDZKLKYDTB-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 374.4, ALogP 3.13, HBA 6, HBD 2, PSA 97.72, QED 0.56
Compound (SMILES): CCCc1cc(C(=O)Nc2ncc(-c3cccc(Br)c3)n2C)[nH]n1
InChIKey: WDAAPIMOAAPJDZ-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 388.27, ALogP 3.78, HBA 4, HBD 2, PSA 75.6, QED 0.7
Compound (SMILES): Cc1nn2c(NCCCO)c3c(nc2c1-c1cccs1)CCC3
InChIKey: HEVZLOUCBOLMSK-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 328.44, ALogP 3.05, HBA 6, HBD 2, PSA 62.45, QED 0.71
Compound (SMILES): Cc1ccc2ccc(C(Nc3ccccn3)c3cccnc3)c(O)c2n1
InChIKey: OFMIIQLTLSPRQI-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 342.4, ALogP 4.24, HBA 5, HBD 2, PSA 70.93, QED 0.58
Compound (SMILES): COc1ccccc1C=CCN1C[C@H]2CCC[C@@H](C1)C2(O)c1cccnc1
InChIKey: GPOIPVRAQNIIHX-TYABSZSSSA-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 364.49, ALogP 3.72, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c(OC)c1
InChIKey: ZDGPKTPQISZEJC-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 410.39, ALogP 3.81, HBA 5, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): FC(F)(F)c1cc(C2CCCN(Cc3c[nH]c4ccccc34)C2)nc2ncnn12.O=C(O)C(O)C(O)C(=O)O
InChIKey: YCPRIDZNIXMZJC-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 400.41, ALogP 4, HBA 5, HBD 1, PSA 62.11, QED 0.56
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1
InChIKey: JKLFMDIFCMALPK-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 419.51, ALogP 3.71, HBA 7, HBD 2, PSA 124.85, QED 0.52
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)Cc3ccc(C)cc3)ccc2N2CCOCC2)cc1
InChIKey: RNFJQYKAPVQRKP-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 495.6, ALogP 3.82, HBA 6, HBD 2, PSA 96.97, QED 0.49
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(NC2CCCCC2)nc2[nH]ccc12
InChIKey: UTXQMWRYJYCXFN-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 350.43, ALogP 3.55, HBA 5, HBD 4, PSA 108.72, QED 0.56
Compound (SMILES): CCCCn1nnnc1CSc1nc(C)cc(C)c1C#N
InChIKey: JQNIDGIZIFURMT-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 302.41, ALogP 2.65, HBA 7, HBD 0, PSA 80.28, QED 0.76
Compound (SMILES): Cc1cc(Oc2cc(Cl)c(Cl)cc2Cl)n2ncnc2n1
InChIKey: UNWJGSHBRQINMG-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 329.57, ALogP 4.19, HBA 5, HBD 0, PSA 52.31, QED 0.66
Compound (SMILES): O=C(CSc1ccc(F)cc1)N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: QKEBTUDWORBKMM-BDQAORGHSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 426.52, ALogP 2.73, HBA 4, HBD 3, PSA 86.88, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1)Nc1n[nH]c2sc(C(=O)NC3CCCC3)cc12
InChIKey: XTUNAMMVUMOWCF-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 368.46, ALogP 3.48, HBA 4, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): CCOc1cnn(C)c(=O)c1Nc1ccc(C(=O)NCc2ccc(F)cc2)cc1
InChIKey: FUINDSXPUWOZFC-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 396.42, ALogP 2.99, HBA 6, HBD 2, PSA 85.25, QED 0.64
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)c4ccc(Cl)cc4)CC3)c2c1
InChIKey: CBNWXUCOHJVFQM-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 440.93, ALogP 2.95, HBA 6, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): CN(Cc1nnnn1C1CCN(Cc2ccc(-n3ccnc3)cc2)CC1)c1ccc(F)cc1F
InChIKey: ZIVZUVKIMJEUFS-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 464.52, ALogP 3.61, HBA 8, HBD 0, PSA 67.9, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)Cc1nnnn1C1CCN(Cc2ccc(-n3ccnc3)cc2)CC1
InChIKey: ZVWCGJLWGPALOD-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 442.57, ALogP 3.33, HBA 8, HBD 0, PSA 67.9, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c([C@@H](C)O)ncc(O[C@H](CN)c3ccccc3)c21.O=C(O)C(F)(F)F
InChIKey: WFBPEHDQTBDJSR-LOCPCMAASA-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 409.45, ALogP 2.22, HBA 10, HBD 3, PSA 151.13, QED 0.42
Compound (SMILES): O=C(NC1C(=O)N(c2ccccc2)C1c1cccnc1)c1ccc(Cl)s1
InChIKey: VGJCROPSGYNWLO-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.86, ALogP 3.68, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): CCn1nccc1CN(C)C(=O)C=Cc1ccc(Cl)cc1
InChIKey: FIIYADRBWBRZHR-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 303.79, ALogP 3.23, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c2c1C(c1ccc(OCC(N)=O)cc1)SCC(=O)N2
InChIKey: WILCETCRWKMLIB-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 465.56, ALogP 3.43, HBA 8, HBD 2, PSA 112.13, QED 0.47
Compound (SMILES): COc1cc(C2SCC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc(OC)c1O
InChIKey: CPMUBEPZDPYQMM-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 468.56, ALogP 4.29, HBA 9, HBD 2, PSA 98.5, QED 0.46
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(OCc3ccccc3F)cc1)SCC(=O)N2
InChIKey: ITVYQBYYHVORIX-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 383.45, ALogP 4.21, HBA 4, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCC(C)C3C)c(=O)c2c1
InChIKey: XWMSIJUDDRVRAM-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 467.59, ALogP 4.19, HBA 4, HBD 3, PSA 108.13, QED 0.52
Compound (SMILES): CCCN(Cc1ccc(OC)c(OC)c1)Cc1cc(=O)c2c(C)cc(C)cc2[nH]1
InChIKey: SRWYOXJMGMOQCJ-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 394.52, ALogP 4.57, HBA 4, HBD 1, PSA 54.56, QED 0.61
Compound (SMILES): CCC1Oc2cc(S(=O)(=O)N(C)CC(=O)N3CCc4ccccc4C3)c(C)cc2NC1=O
InChIKey: FBEXLNYSAYRZOL-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.55, ALogP 2.31, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): Cc1nc(N2CCC(C(=O)N3CCC(O)(c4cccnc4)CC3)CC2)nc2ccc(C(C)C)cc12
InChIKey: RJLKALLGKBEOPW-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 473.62, ALogP 4.18, HBA 6, HBD 1, PSA 82.45, QED 0.61
Compound (SMILES): CN(Cc1ccc(F)cc1)c1ccc(OCC(=O)N2CCCCC2c2cccnc2)nn1
InChIKey: ONLAANFCIRUHFH-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 435.5, ALogP 3.78, HBA 6, HBD 0, PSA 71.45, QED 0.56
Compound (SMILES): COCCn1cnc2cc(NC(=O)C3CCCCC3)cc(C(=O)N3CCc4sccc4C3)c21
InChIKey: SRBQELCBEKPUQE-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 466.61, ALogP 4.46, HBA 6, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)Nc1ccccn1
InChIKey: OZZCAQRFCLRFJS-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 269.3, ALogP 2.68, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)C(C)n2nc([N+](=O)[O-])c(Br)c2C)cc1Cl
InChIKey: XRFABGQXUQUZFB-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 401.65, ALogP 4.02, HBA 5, HBD 1, PSA 90.06, QED 0.62
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1NS(=O)(=O)C1CC1
InChIKey: LPKHBMXEINFFPA-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 432.51, ALogP 4.27, HBA 6, HBD 1, PSA 94.07, QED 0.49
Compound (SMILES): Cc1nc(N2CC(C)OC(C)C2)sc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: RANZUPJSBUXAJG-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 375.45, ALogP 3.05, HBA 7, HBD 1, PSA 72.92, QED 0.89
Compound (SMILES): N#Cc1cccc(Cc2cc(Nc3cc(C4CC4)[nH]n3)nc(N3CC[C@H]3C(N)=O)n2)c1
InChIKey: MAFPKFZUYUBSHD-SFHVURJKSA-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 414.47, ALogP 2.35, HBA 7, HBD 3, PSA 136.61, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2c(C)nn(COc3cccc(C(F)(F)F)c3)c2C)cc1
InChIKey: ZUOXMLSPIUSXPR-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 419.4, ALogP 4.82, HBA 5, HBD 1, PSA 65.38, QED 0.62
Compound (SMILES): Cc1cc2nc(N3CC[C@H]3C(N)=O)nc(Nc3cc(C4CC4)[nH]n3)c2s1
InChIKey: VBSNKFCTGXVBGM-LBPRGKRZSA-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 369.45, ALogP 2.41, HBA 7, HBD 3, PSA 112.82, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(C)c(C)c1
InChIKey: SYUQZKYJTZIMRS-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 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)Nc1ccc(C)cc1C
InChIKey: UTYFGTVZZXWMRC-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 372.45, ALogP 4.08, HBA 5, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): c1ccc(CCNCc2cncc3nc(-c4cnccn4)n(C4CCCCC4)c23)cc1
InChIKey: DXKUUWXMITWHFD-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 412.54, ALogP 4.73, HBA 6, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): CNc1nc(C)nc(N2CCc3cc(C(=O)NCc4ccc(-c5cc[nH]n5)cc4Cl)ccc32)n1.O=C(O)C(F)(F)F
InChIKey: MERFKSGYZCPLIE-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 474.96, ALogP 3.89, HBA 7, HBD 3, PSA 111.72, QED 0.39
Compound (SMILES): O=C(c1cccc(Nc2ncc(-c3ccc4c(c3)OCO4)cn2)c1)N1CCOCC1
InChIKey: XEWUPVJXFFUHTM-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 404.43, ALogP 3.09, HBA 7, HBD 1, PSA 85.81, QED 0.72
Compound (SMILES): O=C1CN(C(=O)c2cccc(Nc3ncc(-c4ccc5c(c4)OCO5)cn3)c2)CCN1
InChIKey: RHVGGSCMGUZFMG-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 417.43, ALogP 2.19, HBA 7, HBD 2, PSA 105.68, QED 0.67
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc2[nH]cnc2c1
InChIKey: OWWCERSCUUDMNG-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 277.29, ALogP 2.69, HBA 3, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): CNc1nc(C)nc(N2CCc3cc(C(=O)NCc4ccc(-c5nccn5C)cc4Cl)ccc32)n1.O=C(O)C(F)(F)F
InChIKey: JKBHUPALCJDCDL-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 488.98, ALogP 3.9, HBA 8, HBD 2, PSA 100.86, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N4CCOCC4)c3c2)cc1NS(C)(=O)=O
InChIKey: AVSNJIBZHMJPKK-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 415.48, ALogP 1.91, HBA 8, HBD 1, PSA 106.54, QED 0.67
Compound (SMILES): COc1ccc(CNc2nsc3ccccc23)cc1OC
InChIKey: IUNHWYNGTOPPLU-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 300.38, ALogP 3.93, HBA 5, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CN(Cc1nc2ccccc2s1)C(=O)C=Cc1cc2ccccc2o1
InChIKey: LSRSFNIWGMJGTP-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 348.43, ALogP 4.71, HBA 4, HBD 0, PSA 46.34, QED 0.5
Compound (SMILES): CC1CN(Cc2ccc(C#N)cc2)CCN1c1ccc(NC(=O)c2ccccc2F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AHWCTRSEVMPMMY-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 428.51, ALogP 4.66, HBA 4, HBD 1, PSA 59.37, QED 0.64
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1NS(C)(=O)=O
InChIKey: GEGHYPJCEYLTLJ-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 406.47, ALogP 3.74, HBA 6, HBD 1, PSA 94.07, QED 0.54
Compound (SMILES): CCCCc1cc(Nc2cc(C3CCC3)[nH]n2)nc(N2CCC2C(N)=O)n1
InChIKey: JJSPOZHKIUUQOQ-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 369.47, ALogP 2.62, HBA 6, HBD 3, PSA 112.82, QED 0.66
Compound (SMILES): O=C(COc1nn(-c2ccccc2)c2ncccc12)NCc1ccccc1
InChIKey: WGNXOJCVJWNCAB-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 358.4, ALogP 3.12, HBA 5, HBD 1, PSA 69.04, QED 0.57
Compound (SMILES): CC(=O)NCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.O=C(O)C(F)(F)F
InChIKey: ICPWYWXHGSJGOY-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 382.86, ALogP 3.48, HBA 6, HBD 3, PSA 91.83, QED 0.54
Compound (SMILES): CC(C)n1c(-c2nonc2N)nc2cccc(OCCN3CCCC3)c21
InChIKey: ZZUMCOOASRWOQO-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 356.43, ALogP 2.72, HBA 8, HBD 1, PSA 95.23, QED 0.73
Compound (SMILES): Cc1ncsc1CNc1cnc(-c2ccc3c(c2)OCCO3)c(-c2cnn(C)c2)c1
InChIKey: KJNMBGYKPSXCFI-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 419.51, ALogP 4.3, HBA 8, HBD 1, PSA 74.09, QED 0.52