lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nnc(-c2ccccn2)[nH]1)C1CC1c1ccccc1
InChIKey: XTNVYLRFOPCJMS-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 305.34, ALogP 2.61, HBA 4, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): O=C(c1cnn(-c2ccccc2)n1)N1CCCC(n2ccnc2)C1
InChIKey: PIFOXFMXJMLZCJ-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 322.37, ALogP 1.94, HBA 6, HBD 0, PSA 68.84, QED 0.74
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)cc1
InChIKey: DMZFPAUUKDLMGV-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 381.48, ALogP 4.79, HBA 3, HBD 3, PSA 79.46, QED 0.67
Compound (SMILES): CNc1cc(C)nc(C2CN(C(=O)c3n[nH]c4ccccc34)CCO2)c1
InChIKey: UGGQJFCPEJWJFR-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 351.41, ALogP 2.52, HBA 5, HBD 2, PSA 83.14, QED 0.76
Compound (SMILES): Cc1ccccc1OCC(=O)N1CCCN(c2cccnn2)CC1
InChIKey: ONTPLBKMASWMBQ-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 326.4, ALogP 1.9, HBA 5, HBD 0, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: CSTULOQRXMEYNA-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 490.59, ALogP 3.33, HBA 6, HBD 1, PSA 102.74, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: UUNZPAGOFVIYGW-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 474.59, ALogP 3.63, HBA 5, HBD 1, PSA 93.51, QED 0.59
Compound (SMILES): Cc1nccn1C1CCCN(C(=O)c2cc3c(F)cccc3s2)C1
InChIKey: SBZYUUGJHIROPT-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 343.43, ALogP 4.02, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C)c4)CC3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VJTJBSLQAWVZJU-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 463.6, ALogP 4.06, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): Cc1cc2cncn2c(C2CCCCN2C(=O)c2cccs2)n1
InChIKey: JALJFWONUDNYTA-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 326.42, ALogP 3.47, HBA 5, HBD 0, PSA 50.5, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(C3CCCN3Cc3cc[nH]n3)cs2)nc1
InChIKey: WLBJBAVVSZPNAN-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 340.46, ALogP 3.65, HBA 6, HBD 2, PSA 69.73, QED 0.74
Compound (SMILES): Cn1cncc1CN1CCC2(CC1)COC(Cc1ccccc1)C2
InChIKey: KYDAFUBUZJMUDU-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 325.46, ALogP 3.03, HBA 4, HBD 0, PSA 30.29, QED 0.87
Compound (SMILES): CC(c1ccccn1)N(C)Cc1nc2ccccc2n1C(C)C
InChIKey: FFQHOZPQWAGITN-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 308.43, ALogP 4.21, HBA 4, HBD 0, PSA 33.95, QED 0.71
Compound (SMILES): CN(Cc1ccc(C(N)=O)cc1)C(c1ccc(F)cc1)c1cccnc1
InChIKey: JTUXNWHBRHEREC-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 349.41, ALogP 3.54, HBA 3, HBD 1, PSA 59.22, QED 0.74
Compound (SMILES): CC1CCCCN1C(=O)NCCc1coc(-c2ccc(F)cc2)n1
InChIKey: YGZGVGWPJMHYEE-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 331.39, ALogP 3.61, HBA 3, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CC(Cn1ccnc1)NC(=O)C1CC1c1cccc(Cl)c1Cl
InChIKey: BEMXXTPYKJVZSJ-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 338.24, ALogP 3.5, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): COc1ccc2ncc(F)c(NC(=O)[C@]3(O)CC[C@@H](NCc4ccc5c(c4)OCCO5)CC3)c2n1.Cl
InChIKey: JKNBNGPSUSYQNJ-YHAVHCMDSA-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 482.51, ALogP 2.95, HBA 8, HBD 3, PSA 114.83, QED 0.49
Compound (SMILES): c1ccc(-c2nc(NC3CCCC3)c3ccccc3n2)nc1
InChIKey: LWJGEOHTCIXALU-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 290.37, ALogP 4.05, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cc(F)c2ncc(F)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2c1.Cl
InChIKey: OAZDGUYFVAWKEP-GUTACTQSSA-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 488.56, ALogP 3.13, HBA 8, HBD 2, PSA 79.74, QED 0.53
Compound (SMILES): O=C(C1CCCCC1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: FHJQFBWRTXBDGL-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 400.53, ALogP 4.53, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): CN(Cc1nc2ccc(C(=O)NCC3CCCCC3)cc2[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F
InChIKey: FHEWBXBIHHATDS-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 431.58, ALogP 4.78, HBA 4, HBD 2, PSA 73.91, QED 0.59
Compound (SMILES): COc1ccc2ncc(Cl)c(CCN3CC[C@@H](NCc4cc5c(cn4)OCS5)[C@H](O)C3)c2n1
InChIKey: MBNJLJBABAOROR-IEBWSBKVSA-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 488.01, ALogP 2.9, HBA 9, HBD 2, PSA 92.63, QED 0.52
Compound (SMILES): COc1ccc2ncc(Cl)c(CCN3CC[C@H](NCc4cc5c(cn4)OCS5)[C@@H](O)C3)c2n1
InChIKey: MBNJLJBABAOROR-HKUYNNGSSA-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 488.01, ALogP 2.9, HBA 9, HBD 2, PSA 92.63, QED 0.52
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(O[C@H]4CCNC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: MLUMBHGHVVORTF-ZBFHGGJFSA-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 482.99, ALogP 4.72, HBA 7, HBD 2, PSA 91.4, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1nccs1
InChIKey: ZGXGKYPLFKJVSY-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 337.4, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.75
Compound (SMILES): CC(C)(C)c1csc(NC(=O)c2ccc([N+](=O)[O-])s2)n1
InChIKey: WXROOWUBLQLPCC-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 311.39, ALogP 3.66, HBA 6, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CCN(Cc1nc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2[nH]1)C1CCCc2cccnc21
InChIKey: GMKKIUFCSKSIBT-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 496.62, ALogP 3.61, HBA 7, HBD 1, PSA 94.14, QED 0.44
Compound (SMILES): O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(Cl)cc1Cl
InChIKey: ATGIUSMAYSFJIM-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 421.24, ALogP 2.97, HBA 6, HBD 1, PSA 107.13, QED 0.49
Compound (SMILES): O=c1ccn(-c2ccc([N+](=O)[O-])cc2Cl)c2ccc(F)cc12
InChIKey: WXWXZUKSYSAKMV-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 318.69, ALogP 3.69, HBA 4, HBD 0, PSA 65.14, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc([N+](=O)[O-])s1
InChIKey: ABDBNZVMPUBXCE-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 349.37, ALogP 4.17, HBA 6, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1
InChIKey: YJGRFJQXVVTFEQ-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 361.4, ALogP 4.04, HBA 7, HBD 1, PSA 94.36, QED 0.55
Compound (SMILES): CN(Cc1nc2cccc(C(=O)N3CCN(Cc4ccccc4)CC3)c2[nH]1)C1CCCc2cccnc21.O=C(O)C(F)(F)F
InChIKey: ADZNRRGIEYUCAX-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 494.64, ALogP 4.43, HBA 5, HBD 1, PSA 68.36, QED 0.43
Compound (SMILES): O=C(COc1ccccc1)Nc1ccccc1C(=O)Nc1nccs1
InChIKey: IYJGZGIPGZUPCP-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 353.4, ALogP 3.41, HBA 5, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): CN(C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1ccc(C#N)cc1.Cl
InChIKey: IGTTVTBVOXMHBX-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 374.49, ALogP 4.18, HBA 3, HBD 1, PSA 59.37, QED 0.88
Compound (SMILES): COc1ccc2nccc([C@H](O)CN3CC[C@H](NC(=O)c4ccc(Br)cc4)[C@@H](O)C3)c2n1
InChIKey: FTYMVFQUFHOSSM-SXLOBPIMSA-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 501.38, ALogP 2.3, HBA 7, HBD 3, PSA 107.81, QED 0.48
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCCCC1c1cccnc1
InChIKey: WMFUXKHRHUOOFY-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.8, ALogP 4.49, HBA 2, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): CCOc1ccccc1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIKey: CYGLATVAIHIMBA-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 369.4, ALogP 3.58, HBA 7, HBD 1, PSA 82.57, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
InChIKey: DLLJAAOFHBTKQQ-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 355.38, ALogP 3.19, HBA 7, HBD 1, PSA 82.57, QED 0.77
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc([N+](=O)[O-])s3)n2)cc1OC
InChIKey: NTMSFUJLUDOAND-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 391.43, ALogP 4.05, HBA 8, HBD 1, PSA 103.59, QED 0.5
Compound (SMILES): CC(CNS(=O)(=O)c1ccc(OC(F)F)cc1)c1ccc(NC(=O)c2ccncc2)cc1
InChIKey: MALHKFAJHOWPKW-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 461.49, ALogP 4.02, HBA 5, HBD 2, PSA 97.39, QED 0.5
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: NCMMKNXQFZDDRI-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 496.55, ALogP 3.33, HBA 7, HBD 1, PSA 122.09, QED 0.37
Compound (SMILES): Cn1cc(CN2CCN(c3ccc4c(c3)CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC4)CC2)cn1
InChIKey: WLOFCJHITLRHMU-IZLXSDGUSA-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 469.63, ALogP 3.47, HBA 5, HBD 0, PSA 44.61, QED 0.57
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CC[C@@H](NC(=O)c4cc5c(s4)CCC5)[C@@H](O)C3)c2n1.Cl
InChIKey: YBERNOOPTZBPHS-ZFNKBKEPSA-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 470.57, ALogP 2.74, HBA 7, HBD 2, PSA 87.58, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2cccnc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: XTRWGJFXBICPMY-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 489.61, ALogP 2.72, HBA 9, HBD 0, PSA 97.11, QED 0.39
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: TYUKEPCDTUBRMJ-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 427.55, ALogP 4.42, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): Cc1cc(C#N)c([N+](=O)[O-])cc1Br
InChIKey: RRIZFYPKIAXJEQ-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 241.04, ALogP 2.54, HBA 3, HBD 0, PSA 66.93, QED 0.56
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1COC(c2ccccc2)(c2ccccc2)CN1C1CCN(Cc2ccc(-n3ccnc3)cc2)CC1
InChIKey: QBCVPMSYAFYFOJ-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 492.62, ALogP 4.64, HBA 5, HBD 0, PSA 50.6, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)OCC3=O)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: HWQXGMHVDXGALR-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 483.61, ALogP 4.41, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CC(C(=O)Nc1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: MPGKGSOQFJYAHQ-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 433.31, ALogP 3.51, HBA 5, HBD 1, PSA 78.72, QED 0.58
Compound (SMILES): Cc1cc2ncn(-c3ccc([N+](=O)[O-])cc3C#N)c2cc1C
InChIKey: XJTMCNWCCGTJSI-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 292.3, ALogP 3.42, HBA 5, HBD 0, PSA 84.75, QED 0.53
Compound (SMILES): CCc1ccccc1[C@@H](C)NC(=O)c1cnc2c(cnn2CC)c1NC1CCN(C(N)=O)CC1
InChIKey: OEEYAPILAVFNBD-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 463.59, ALogP 3.46, HBA 6, HBD 3, PSA 118.17, QED 0.5
Compound (SMILES): O=C(CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1)NCc1ccc(F)c(F)c1
InChIKey: ZSRWYMLHMXVCET-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 518.89, ALogP 5.15, HBA 3, HBD 1, PSA 66.48, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(-c3ccc(CN(C)CCO)cc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: GCMCIIVWNMSAIX-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 440.57, ALogP 3.26, HBA 5, HBD 2, PSA 78.87, QED 0.51
Compound (SMILES): CCCN1CCN(Cc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BVOJLUFVMGEFIM-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 387.55, ALogP 3.32, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccc(Cl)cc1
InChIKey: DEJJWZOCNXYPOF-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 356.84, ALogP 3.92, HBA 5, HBD 1, PSA 67.77, QED 0.7
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC(Oc2cccc(-c3cccnc3)c2)CC1
InChIKey: KUPYQSPRPQJUMX-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 391.45, ALogP 4.96, HBA 3, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2cncc(-c3ccccc3CO)c2)c1
InChIKey: GQWBLEQBUZAFQH-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 321.34, ALogP 3.89, HBA 5, HBD 2, PSA 88.29, QED 0.55
Compound (SMILES): COC(=O)c1ccc(-c2cnc3ccc(NCc4ccccn4)nn23)cc1
InChIKey: MZUXUSWQDWDJOK-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 359.39, ALogP 3.19, HBA 7, HBD 1, PSA 81.41, QED 0.55
Compound (SMILES): O=C(NC(c1ccc(Cl)cc1)c1cnccn1)C1CCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: SVGYYEYMWSNRES-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 517.94, ALogP 5.3, HBA 4, HBD 2, PSA 87.22, QED 0.48
Compound (SMILES): c1ccc2c(CCOc3nccnc3-c3ccncc3)c[nH]c2c1
InChIKey: ONWGBAYSUWDQBM-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 316.36, ALogP 3.64, HBA 4, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1)c1ccc([N+](=O)[O-])s1
InChIKey: ZKBINHYIUJRQDY-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 482.34, ALogP 4.47, HBA 6, HBD 2, PSA 118.41, QED 0.4
Compound (SMILES): CCc1cccc(CC)c1-n1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1cccnc1
InChIKey: FXMTWUVMKUJUSM-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 498.61, ALogP 4.53, HBA 7, HBD 1, PSA 93.01, QED 0.38
Compound (SMILES): COc1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIKey: VVNRXHLRZKJTDX-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 463.41, ALogP 5.31, HBA 4, HBD 2, PSA 61.8, QED 0.63
Compound (SMILES): O=C(CN1CCC2(O)CCCCC2C1c1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl
InChIKey: JIJIPXXOLJEYFK-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 477.39, ALogP 5.03, HBA 5, HBD 2, PSA 71.03, QED 0.65
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nc(-c4ccccn4)cs3)cc2)C1
InChIKey: SIIMRTLNCSHSFX-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 442.57, ALogP 3.88, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1
InChIKey: STTCSAUYKTXBKI-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 297.32, ALogP 2.07, HBA 6, HBD 2, PSA 115.33, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: TUBXKLDMCKTLFR-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 292.25, ALogP 2.46, HBA 6, HBD 1, PSA 103.84, QED 0.67
Compound (SMILES): COCCn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccccc1OC.O=C(O)C(=O)O
InChIKey: AKDYLJQOVXIUNO-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 381.43, ALogP 3.55, HBA 7, HBD 1, PSA 66.77, QED 0.64
Compound (SMILES): COCCn1c(-c2ccccc2)cnc1NCc1ccccc1OC.O=C(O)C(=O)O
InChIKey: BLWIFNXUVLIKSW-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 337.42, ALogP 3.82, HBA 5, HBD 1, PSA 48.31, QED 0.68
Compound (SMILES): O=C(Nc1nccs1)c1ccccc1Cn1cc([N+](=O)[O-])cn1
InChIKey: FPAVKRMDROTKNM-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 329.34, ALogP 2.55, HBA 7, HBD 1, PSA 102.95, QED 0.57
Compound (SMILES): Cl.c1ccc(CNc2cccc3ccncc23)cc1
InChIKey: FDPXSWXSCNRTCT-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 234.3, ALogP 3.85, HBA 2, HBD 1, PSA 24.92, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc([N+](=O)[O-])s2)c1
InChIKey: HZMOELQGYASCSI-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 413.48, ALogP 2.95, HBA 7, HBD 1, PSA 118.85, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])s2)cc1
InChIKey: AMAAOWBWLAFEJA-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 341.37, ALogP 1.23, HBA 6, HBD 2, PSA 132.4, QED 0.62
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)NC3CCCC3)c(=O)c2c1
InChIKey: AFCBJIFFOSGURH-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 425.51, ALogP 3.31, HBA 4, HBD 3, PSA 108.13, QED 0.58
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(C(O)CO)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: WIPDUPHQJFNYSS-GKOGFXNCSA-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 491.49, ALogP 4.37, HBA 7, HBD 3, PSA 110.6, QED 0.36
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3c(c2)CC(N2CCC(NC(=O)C4CC4)CC2)C3)c1
InChIKey: LHTVMGXTDAWJKU-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 469.61, ALogP 2.95, HBA 5, HBD 2, PSA 87.74, QED 0.65
Compound (SMILES): O=C(NC1CCN(C2Cc3ccc(NS(=O)(=O)c4cc(F)cc(F)c4)cc3C2)CC1)C1CC1
InChIKey: PMHAOOVKDXGPPL-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 475.56, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): COc1cccc(C(=O)[C@H]2C[C@@H]2CN(Cc2ccccn2)Cc2ccccn2)c1
InChIKey: NCMIHZULIWOPEH-XXBNENTESA-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 387.48, ALogP 4.01, HBA 5, HBD 0, PSA 55.32, QED 0.52
Compound (SMILES): O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1cccnc1
InChIKey: VKWPILKTHLHRPZ-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 437.29, ALogP 3.85, HBA 4, HBD 1, PSA 70.5, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Br)c(Cl)c1)Nc1ccc2c(c1)OCO2
InChIKey: DKCGXHMQPJZCRB-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 369.6, ALogP 4.48, HBA 3, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)c1cccs1
InChIKey: ZYFVSGVBEBJHCD-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 347.4, ALogP 3.9, HBA 4, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): Clc1cc(Br)ccc1OCCCCn1ccnc1.O=C(O)C(=O)O
InChIKey: RYCYOIFSEHBBIS-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 329.62, ALogP 4.16, HBA 3, HBD 0, PSA 27.05, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: LKIQOROENKWHKY-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 345.78, ALogP 3.4, HBA 4, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(C)Oc1ccc(C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1
InChIKey: GVZOLTFJDQDIEX-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 374.87, ALogP 4.22, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): COc1cccc(C(=O)[C@H]2C[C@@H]2CN(Cc2cccnc2)Cc2cccnc2)c1
InChIKey: FMXCBMMVHHAXQP-GGAORHGYSA-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 387.48, ALogP 4.01, HBA 5, HBD 0, PSA 55.32, QED 0.52
Compound (SMILES): CCc1cccc(CC)c1-n1c(SCC(=O)NC(=O)NCc2ccco2)nnc1-c1cccnc1
InChIKey: PQCVYSMAWGCYDF-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 490.59, ALogP 4.17, HBA 8, HBD 2, PSA 114.94, QED 0.34
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CC(O)CO)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: RORSAPKLZAPKRJ-AFYYWNPRSA-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 471.97, ALogP 3.88, HBA 7, HBD 3, PSA 110.6, QED 0.36
Compound (SMILES): O=C(c1ccccc1)N1CCC(C(=O)N2CCC(Oc3ccccc3Cl)CC2)CC1
InChIKey: VCPPFEWNPQWGIY-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 426.94, ALogP 4.26, HBA 3, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): Cl.Cl.NC(=O)c1ccc(-c2cccc(OCCN3CCN(C4CCCCC4)CC3)c2)cc1
InChIKey: JBRFSVLEXMSZGR-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 407.56, ALogP 3.78, HBA 4, HBD 1, PSA 58.8, QED 0.76
Compound (SMILES): CCCC(=O)N(Cc1ccccn1)c1nc2ccccc2s1
InChIKey: FVTKCXHVGDKOCI-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 311.41, ALogP 4.02, HBA 4, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): CCCc1cc(N)nc(-c2cc(CCC)cc(N)n2)c1
InChIKey: FFTWJQMKZABQFH-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 270.38, ALogP 3.21, HBA 4, HBD 2, PSA 77.82, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(C2=NCCNC(c3ccccc3)=C2)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: FETUJJVSKJNWHP-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 293.33, ALogP 3.03, HBA 4, HBD 1, PSA 67.53, QED 0.7
Compound (SMILES): Clc1ccc(Sc2cnccc2N2CCOCC2)cc1
InChIKey: CXZADVOXLXNKSE-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 306.82, ALogP 3.72, HBA 4, HBD 0, PSA 25.36, QED 0.86
Compound (SMILES): CCOc1cc(NCCCN2CCN(C)CC2)c2ncccc2c1.Cl.Cl.Cl
InChIKey: FFQVNIKTAOHIQV-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 328.46, ALogP 2.68, HBA 5, HBD 1, PSA 40.63, QED 0.79
Compound (SMILES): N#Cc1cc(N2CCCC2=O)ccc1Sc1ccccc1CO
InChIKey: OUKQNNFKOXUENC-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 324.41, ALogP 3.33, HBA 4, HBD 1, PSA 64.33, QED 0.94
Compound (SMILES): Clc1ccc(CN2CCN(C3=NCCN3)CC2)cc1Cl.I.I
InChIKey: DOZKZQCLRZLRTF-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 313.23, ALogP 2.07, HBA 4, HBD 1, PSA 30.87, QED 0.91
Compound (SMILES): CCCc1nc2nc(N)nc(N)c2cc1CC
InChIKey: TVBCYLXXCFCTBA-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 231.3, ALogP 1.7, HBA 5, HBD 2, PSA 90.71, QED 0.84
Compound (SMILES): Cc1cc(-c2cccc3ccccc23)nc2nc(N)nc(N)c12
InChIKey: FCQKSXBXTPBLMB-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 301.35, ALogP 3.32, HBA 5, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): N#Cc1c(Oc2cccc(Cl)c2)cccc1[N+](=O)[O-]
InChIKey: HWUZWIJZJNQRKK-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 274.66, ALogP 3.91, HBA 4, HBD 0, PSA 76.16, QED 0.63
Compound (SMILES): N#Cc1ccc(Br)cc1[N+](=O)[O-]
InChIKey: IOBYLOUUUJPZEO-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 227.02, ALogP 2.23, HBA 3, HBD 0, PSA 66.93, QED 0.55
Compound (SMILES): COc1ccccc1-c1c(C)[nH]c2nc(N)nc(C)c12.Cl
InChIKey: LRXQSWDNDQBOLR-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 268.32, ALogP 2.83, HBA 4, HBD 2, PSA 76.82, QED 0.75
Compound (SMILES): O=C(NCC1CCCCC1)c1cnns1
InChIKey: DLQGLYNLWBCHDN-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 225.32, ALogP 1.85, HBA 4, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): O=C1CN(C2CCCc3c(OCc4ccncc4)cccc32)C(=O)N1C1CCCCC1
InChIKey: JRKQFFUXSICRDR-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.53, ALogP 4.63, HBA 4, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)C(=O)c2cc(S(=O)(=O)Nc4cccc(C)c4C)ccc2-3)c1C
InChIKey: NIZOXWFUPALJJG-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 546.67, ALogP 5.73, HBA 5, HBD 2, PSA 109.41, QED 0.28
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(Cl)cc1C(=O)c1ccccc1
InChIKey: MUMVFOADEKEQQH-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 385.77, ALogP 2.71, HBA 7, HBD 1, PSA 120.02, QED 0.4
Compound (SMILES): CCCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3c(N4CCOCC4)cccc23)n1
InChIKey: GOPRMCBDOSYWOP-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 446.53, ALogP 4.65, HBA 7, HBD 1, PSA 67.58, QED 0.42
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)c1cc(Cl)ccc1O
InChIKey: XUVVLXCUCBJPRM-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 322.7, ALogP 3.21, HBA 5, HBD 2, PSA 101.7, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1ccco1
InChIKey: OMTYTLOLISTCMR-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 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 84.23, QED 0.78
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(Cc3cccc(-c4ccncc4)c3)CC2)cc1
InChIKey: OOUXHUYBNJHENO-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 418.52, ALogP 3.13, HBA 5, HBD 0, PSA 77.3, QED 0.64
Compound (SMILES): COc1cccc(Nc2cc(C)nc(-c3ccccn3)n2)c1
InChIKey: FBFNFYABLPAQGK-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 292.34, ALogP 3.6, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): CN(C)CCOc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: QMXCRRHQIDCVJM-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 423.97, ALogP 2.79, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CN(C)Cc1ccc(N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: BLUUZKBHLUJLOS-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 407.97, ALogP 3.35, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CCCCn1c(=O)c2c(N)onc2n(CCCC)c1=O
InChIKey: BBFXZYNPEPMKOW-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 280.33, ALogP 1.33, HBA 7, HBD 1, PSA 96.05, QED 0.86
Compound (SMILES): CS(=O)(=O)O.Cc1cc(Br)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2Cc2ccnc(N)c2)c1
InChIKey: XYCHMLCHBQOWDB-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.33, ALogP 2.99, HBA 6, HBD 2, PSA 110.84, QED 0.57
Compound (SMILES): Br.Nc1nccc(-c2csc(Nc3ccc(Cl)cc3)n2)n1
InChIKey: WHRYAEAWXKACSC-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 303.78, ALogP 3.58, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Oc1nccc2ccc(-c3ccncc3)cc12
InChIKey: RFLWKIUUHREFSC-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: QKNZQSYOXRAXPX-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 367.39, ALogP 1.58, HBA 8, HBD 2, PSA 128.16, QED 0.56
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1
InChIKey: ZGPQUFZDMCAFGN-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 366.41, ALogP 2.33, HBA 8, HBD 1, PSA 102.14, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1C(F)(F)F
InChIKey: FKNQUDXYHMKGIO-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 413.36, ALogP 3.91, HBA 7, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): CNc1cc(Cn2c(C(=O)c3cc(C)cc(Cl)c3)c(C(C)C)c(=O)[nH]c2=O)ccn1
InChIKey: ACIHPQLEFHTTPB-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 426.9, ALogP 3.34, HBA 6, HBD 2, PSA 96.85, QED 0.59
Compound (SMILES): O=C1OCc2ccc(Nc3nccc(-c4cnn5ncccc45)n3)cc21
InChIKey: UGURUCGZCYCBFF-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 344.33, ALogP 2.6, HBA 8, HBD 1, PSA 94.3, QED 0.57
Compound (SMILES): Br.Fc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: DKMIJZUOPLJREF-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 271.32, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): Cl.Cl.O=c1nc(NCCCNCc2cc(Br)cc(Br)c2)[nH]c2ccsc12
InChIKey: PSCNHMTXDSYSOD-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 472.21, ALogP 4.1, HBA 5, HBD 3, PSA 69.81, QED 0.45
Compound (SMILES): O=c1cc(NCCCNCc2c[nH]c3ccc(Br)cc23)[nH]c2ccccc12
InChIKey: LWMOAWCHBCLVER-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 425.33, ALogP 4.36, HBA 3, HBD 4, PSA 72.71, QED 0.33
Compound (SMILES): Cc1cc(Br)sc1CNCCCNc1cc(=O)c2ccccc2[nH]1.Cl.Cl
InChIKey: PZKCVSIGWVRSIJ-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 406.35, ALogP 4.25, HBA 4, HBD 3, PSA 56.92, QED 0.51
Compound (SMILES): O=C(NCC1CCCCN1C(=O)c1cccc2ccccc12)c1ccccc1
InChIKey: JJILPSOLMZHOOD-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 372.47, ALogP 4.26, HBA 2, HBD 1, PSA 49.41, QED 0.74