lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(-c2noc(CC3CCCN(Cc4cccc(F)c4C)C3)n2)cc1
InChIKey: XFSYGJBPBTWLFR-UHFFFAOYSA-N
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 422.5, ALogP 4.6, HBA 5, HBD 1, PSA 71.26, QED 0.63
Compound (SMILES): Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCCC2)n1
InChIKey: VXHFPCAIBMZKQX-UHFFFAOYSA-N
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 284.37, ALogP 2.73, HBA 5, HBD 2, PSA 69.73, QED 0.9
Compound (SMILES): Cc1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCC[C@H]2C(N)=O)n1
InChIKey: DIWTWVAPZNCJHQ-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 327.39, ALogP 1.58, HBA 6, HBD 3, PSA 112.82, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)CC1
InChIKey: WYMXMVOAIHZIFF-UHFFFAOYSA-N
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 487.36, ALogP 2.06, HBA 7, HBD 3, PSA 130.31, QED 0.57
Compound (SMILES): NC(=O)c1cc(F)ccc1Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1Br
InChIKey: DQEDVJSVSQBDGW-XYPYZODXSA-N
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 424.27, ALogP 2.94, HBA 6, HBD 4, PSA 113.16, QED 0.59
Compound (SMILES): O=C(c1cccc(Nc2ncc(-c3ccc4c(c3)OCO4)cn2)c1)N1CCSC1
InChIKey: PIOSLGSVWDZYLG-UHFFFAOYSA-N
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 406.47, ALogP 3.76, HBA 7, HBD 1, PSA 76.58, QED 0.71
Compound (SMILES): NC(=O)c1cc(F)ccc1Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1Cl
InChIKey: ZXZPBJBIPDTWKA-XYPYZODXSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 379.82, ALogP 2.83, HBA 6, HBD 4, PSA 113.16, QED 0.63
Compound (SMILES): COc1ccc(Nc2nc(N[C@H]3CC[C@H](O)CC3)ncc2Br)c(C(N)=O)c1
InChIKey: CNZJLXDYTRALHL-XYPYZODXSA-N
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 436.31, ALogP 2.81, HBA 7, HBD 4, PSA 122.39, QED 0.55
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(Cc2c(F)cccc2F)[C@@H]2CCN(C#N)C2)c1
InChIKey: WBDLWYWLKXWHEH-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 437.47, ALogP 2.73, HBA 6, HBD 0, PSA 82.87, QED 0.62
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCC3(CCN(c4ccccc4)C3=O)CC2)cc1
InChIKey: FKDAKXJRUICZJK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.48, ALogP 2.77, HBA 4, HBD 0, PSA 81.48, QED 0.8
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cnc3sc(C)cn3c2=O)c1
InChIKey: BIOVDLBAVMWKBI-UHFFFAOYSA-N
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 335.41, ALogP 2.17, HBA 6, HBD 1, PSA 80.54, QED 0.8
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CC[C@H](NCc4ncc(Cl)c5[nH]ncc45)[C@H](O)C3)c2n1
InChIKey: YFRNKYZPROVDGE-MAUKXSAKSA-N
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 484.95, ALogP 0.95, HBA 10, HBD 3, PSA 134.08, QED 0.35
Compound (SMILES): NC(=O)c1ncccc1Nc1nc(N[C@H]2CC[C@H](O)CC2)ncc1Br
InChIKey: RZEUIIIEBILDLO-MGCOHNPYSA-N
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 407.27, ALogP 2.19, HBA 7, HBD 4, PSA 126.05, QED 0.6
Compound (SMILES): CCc1cc(C(=O)Nc2nccn2-c2ccccc2)cs1
InChIKey: IALWUYPYLDJQPH-UHFFFAOYSA-N
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 297.38, ALogP 3.75, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(CNC(=O)OC3CCCCC3)c2)ccc1-c1cnco1
InChIKey: QXDUFTQBIFNSNB-UHFFFAOYSA-N
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 464.52, ALogP 5.55, HBA 6, HBD 3, PSA 114.72, QED 0.42
Compound (SMILES): CC(C)c1cc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1
InChIKey: XJBUFAHVOCEKLG-UAPYVXQJSA-N
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 406.53, ALogP 4.37, HBA 6, HBD 4, PSA 98.75, QED 0.46
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)CC1
InChIKey: MZVHDJAHZXBJAI-HAQNSBGRSA-N
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 483.39, ALogP 2.35, HBA 7, HBD 4, PSA 139.1, QED 0.47
Compound (SMILES): CC(C)Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCOCC2)n1
InChIKey: OAMQEFJZSQDWIU-UHFFFAOYSA-N
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 381.46, ALogP 4.32, HBA 6, HBD 1, PSA 64.86, QED 0.71
Compound (SMILES): O=C1NCc2cccc(Nc3nc(N[C@H]4CC[C@H](O)CC4)ncc3Br)c21
InChIKey: FXBMSOUCVOGAEP-HAQNSBGRSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.3, ALogP 2.94, HBA 6, HBD 4, PSA 99.17, QED 0.61
Compound (SMILES): O=C(N1CCc2ccccc2CC1)C1(C(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: YGTFJDOVMMMPRM-UHFFFAOYSA-N
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 459.55, ALogP 2.3, HBA 5, HBD 1, PSA 91.3, QED 0.61
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(Nc2ncc3cccc(OC4CCNCC4)c3n2)cc1
InChIKey: LFEGNVOTFFCUFO-UHFFFAOYSA-N
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 399.48, ALogP 2.15, HBA 7, HBD 3, PSA 119.23, QED 0.6
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc(-c5cccs5)cc4)CC3)c2n1
InChIKey: ISOJQWKVJALCRS-UHFFFAOYSA-N
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 475.62, ALogP 3.78, HBA 8, HBD 1, PSA 72.28, QED 0.42
Compound (SMILES): COc1ccc2ncc(=O)n(CCN3CCOC(CNCc4ccc(C(F)(F)F)cc4F)C3)c2n1
InChIKey: RHBPEFAGJPSBPR-UHFFFAOYSA-N
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 495.48, ALogP 2.45, HBA 8, HBD 1, PSA 81.51, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(CNC(=O)c2cncc(N3CCN(c4ccc(F)cc4)CC3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FWSNQXPJXYEXQS-UHFFFAOYSA-N
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 468.55, ALogP 2.88, HBA 6, HBD 1, PSA 82.61, QED 0.6
Compound (SMILES): O=C1NCCn2ccc(Nc3nc(N[C@H]4CC[C@H](O)CC4)ncc3Cl)c21
InChIKey: QIBOGNIMIGKHTN-XYPYZODXSA-N
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 376.85, ALogP 2.13, HBA 7, HBD 4, PSA 104.1, QED 0.65
Compound (SMILES): O[C@H]1CC[C@H](Nc2nccc(-c3sc(C4CCOCC4)nc3-c3ccc(F)c(F)c3)n2)CC1
InChIKey: JSYLGLAOMHVTRT-QAQDUYKDSA-N
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 472.56, ALogP 5.15, HBA 7, HBD 2, PSA 80.16, QED 0.53
Compound (SMILES): N#Cc1cccc(CNc2ccc(-c3cnn(CC4CC4)c(=O)c3C#N)cc2)c1
InChIKey: XOVYWPJBDXCSDT-UHFFFAOYSA-N
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 381.44, ALogP 3.68, HBA 6, HBD 1, PSA 94.5, QED 0.7
Compound (SMILES): O=C(O)C(F)(F)F.O=c1oc2ccccc2n1C1CCN(Cc2ccccc2-c2cccnc2)CC1
InChIKey: SSDKPANKAVGTLN-UHFFFAOYSA-N
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 385.47, ALogP 4.49, HBA 5, HBD 0, PSA 51.27, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H](CC(C)C)C(=O)NC2(C#N)CC2)c1
InChIKey: ARCAHWHPUVXVKI-INIZCTEOSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 2.02, HBA 5, HBD 2, PSA 100.45, QED 0.74
Compound (SMILES): Cc1ccc(S(C)(=O)=O)cc1Nc1nccc(-c2sc(N)nc2-c2ccccc2)n1
InChIKey: RPCIBMVPOAXGHZ-UHFFFAOYSA-N
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 437.55, ALogP 4.3, HBA 8, HBD 2, PSA 110.86, QED 0.48
Compound (SMILES): Cl.NC(=O)c1ncc(N[C@@H]2CCCNC2)nc1Nc1cccc(Cl)c1
InChIKey: CCTTWUFGLYBMPG-UTONKHPSSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.82, ALogP 2.14, HBA 6, HBD 4, PSA 104.96, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(-c2ccccc2)o1)C(=O)NC1(C#N)CC1
InChIKey: ARNUDELAPAGENV-INIZCTEOSA-N
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 365.43, ALogP 3.26, HBA 4, HBD 2, PSA 95.13, QED 0.79
Compound (SMILES): CCOC(=O)c1noc(N)c1-c1ccccc1
InChIKey: VSCAOMUSYLNUIK-UHFFFAOYSA-N
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 232.24, ALogP 2.1, HBA 5, HBD 1, PSA 78.35, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)c1csc(-c2cccs2)n1)C(=O)NC1(C#N)CC1
InChIKey: XJWAWOWNUMCQQZ-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 388.52, ALogP 3.19, HBA 6, HBD 2, PSA 94.88, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nc4ccc(F)cc4[nH]3)c2)cc1
InChIKey: QMQNAOJIOKEVMR-UHFFFAOYSA-N
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 411.46, ALogP 3.26, HBA 5, HBD 2, PSA 104.97, QED 0.54
Compound (SMILES): Nc1cc(-c2ccc3ncnc(N4CCOCC4)c3c2)cnc1N
InChIKey: WIFGHMAOMSWZGU-UHFFFAOYSA-N
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 322.37, ALogP 1.69, HBA 7, HBD 2, PSA 103.18, QED 0.74
Compound (SMILES): NC(=O)c1cc(NC(=O)c2ccccc2COc2ccccc2)ccc1Cl
InChIKey: NWQLERBAEODBMR-UHFFFAOYSA-N
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 380.83, ALogP 4.27, HBA 3, HBD 2, PSA 81.42, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: MFWZDNLSTGLUOH-UHFFFAOYSA-N
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 268.28, ALogP 2.05, HBA 5, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C)nn2C)ncc1Cl
InChIKey: NHIFURJSFQMRDX-UHFFFAOYSA-N
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 407.89, ALogP 2.57, HBA 8, HBD 3, PSA 113.83, QED 0.57
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccnn2C)ncc1Cl
InChIKey: YOMHVSVKOIYDPL-UHFFFAOYSA-N
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 393.86, ALogP 2.26, HBA 8, HBD 3, PSA 113.83, QED 0.59
Compound (SMILES): Cc1ccc(CNC2CCN(C[C@@H]3Cn4c(=O)ccc5ccc(=O)n3c54)CC2)cc1F
InChIKey: NXKBIPCLCYSQIY-HXUWFJFHSA-N
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 422.5, ALogP 2.42, HBA 6, HBD 1, PSA 59.27, QED 0.69
Compound (SMILES): COc1cccc(-c2c(C)nn(-c3nc(N)nc(-c4ccccn4)n3)c2N)c1
InChIKey: XBLDBILFKIULJY-UHFFFAOYSA-N
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 374.41, ALogP 2.27, HBA 9, HBD 2, PSA 130.65, QED 0.56
Compound (SMILES): Cc1c(C(C)NC(=O)Nc2cccc(Cl)c2)sc2ncnn12
InChIKey: SHBJNLXDZKMPOX-UHFFFAOYSA-N
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 335.82, ALogP 3.64, HBA 5, HBD 2, PSA 71.32, QED 0.77
Compound (SMILES): CC(C)c1nn(-c2nc(N)nc(-c3ccccn3)n2)c(N)c1C1CCCCC1
InChIKey: MNQIVQDBRKXHEM-UHFFFAOYSA-N
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 378.48, ALogP 3.45, HBA 8, HBD 2, PSA 121.42, QED 0.71
Compound (SMILES): Cc1nn(-c2nc(N)nc(-c3ccccn3)n2)c(C)c1Cc1ccccc1
InChIKey: XXYXJTKPTFBPLV-UHFFFAOYSA-N
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 357.42, ALogP 2.91, HBA 7, HBD 1, PSA 95.4, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(OC[C@H]3CCCNC3)n2)cn1.Cl
InChIKey: WELSGLBSWWKOQJ-UQKRIMTDSA-N
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 364.45, ALogP 2.53, HBA 7, HBD 1, PSA 76.06, QED 0.75
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N1CCn2c1nc(-c1ccncc1)cc2=O
InChIKey: VDHKOZYGVIDXKG-UHFFFAOYSA-N
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 387.23, ALogP 3.27, HBA 5, HBD 0, PSA 68.09, QED 0.68
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(CO)cc4)csc23)c1.O=C(O)C(F)(F)F
InChIKey: VAZOHJYIMNOGJW-UHFFFAOYSA-N
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 410.52, ALogP 4.11, HBA 6, HBD 2, PSA 93.28, QED 0.53
Compound (SMILES): O=C(NCCc1ccccn1)C(c1cn[nH]c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PECDOLSMZIVOLM-UHFFFAOYSA-N
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 459.38, ALogP 3.33, HBA 5, HBD 2, PSA 77.15, QED 0.57
Compound (SMILES): Cc1occc1C(=O)Nc1ccccc1C(=O)Nc1nccs1
InChIKey: AYDQZIYPUPNMQV-UHFFFAOYSA-N
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 327.37, ALogP 3.55, HBA 5, HBD 2, PSA 84.23, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc3nnc(-c4ccc(O)c(OC)c4)n3c2)cn1
InChIKey: PFDGXXRLSJQKLZ-UHFFFAOYSA-N
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 348.36, ALogP 3.18, HBA 7, HBD 1, PSA 81.77, QED 0.61
Compound (SMILES): COc1cc(-c2nc(N3CCOCC3)sc2-c2ccnc(NC3CCOCC3)n2)ccc1Cl.O=C(O)C(F)(F)F
InChIKey: CRJIHUMLKNUHAJ-UHFFFAOYSA-N
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 488.01, ALogP 4.36, HBA 9, HBD 1, PSA 81.63, QED 0.55
Compound (SMILES): CN(C)c1ncc(-c2cncn2CCOc2ccc(Cl)cc2)cn1
InChIKey: TWFFCCWENAYHDM-UHFFFAOYSA-N
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 343.82, ALogP 3.14, HBA 6, HBD 0, PSA 56.07, QED 0.69
Compound (SMILES): CCC(c1ccc(F)cc1)n1cncc1-c1cnn(C)c1
InChIKey: GLVLKZZWCAZOJH-UHFFFAOYSA-N
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 284.34, ALogP 3.42, HBA 4, HBD 0, PSA 35.64, QED 0.74
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)C1CC1
InChIKey: ZXPYIKFCKMNFRT-UHFFFAOYSA-N
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 213.22, ALogP 1.4, HBA 5, HBD 1, PSA 85.13, QED 0.61
Compound (SMILES): COc1cccc(CN(C)Cc2nc(N)c3c(C)c(C)sc3n2)c1
InChIKey: AXXYVKDEAXGZIE-UHFFFAOYSA-N
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 342.47, ALogP 3.53, HBA 6, HBD 1, PSA 64.27, QED 0.77
Compound (SMILES): CC(C)Nc1nc(Cl)nc2ccccc12
InChIKey: LQPNVVORFHMPMC-UHFFFAOYSA-N
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 221.69, ALogP 3.1, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): Cc1cc2nc(CN(C)Cc3ncccc3C)[nH]c2cc1C
InChIKey: ZWAWCXZHUNBPFW-UHFFFAOYSA-N
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 294.4, ALogP 3.52, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CC(=Cc1ccccc1)CN1CCC(=O)N(Cc2cccnc2)CC1
InChIKey: LADKETVLMMDBRO-UHFFFAOYSA-N
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 335.45, ALogP 3.22, HBA 3, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): Fc1ccccc1N1C[C@H]2CCN(c3cccnc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIKey: ALPMFGDYZYXYLS-LIOBNPLQSA-N
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 297.38, ALogP 3.18, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CC(Cn1ccnc1)NC(=O)C=Cc1ccc(Cl)cc1
InChIKey: SFVQYVKIOZHGGZ-UHFFFAOYSA-N
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 289.77, ALogP 2.75, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): CC(C)(C)CC(=O)NCc1noc(COc2ccccc2)n1
InChIKey: DXTCCDLNBMCFOM-UHFFFAOYSA-N
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 303.36, ALogP 2.7, HBA 5, HBD 1, PSA 77.25, QED 0.89
Compound (SMILES): O=C(Cn1cnc2c(-c3ccccc3)csc2c1=O)N1CCCCC1
InChIKey: WCEMAEUKUVHPDC-UHFFFAOYSA-N
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 353.45, ALogP 3.14, HBA 5, HBD 0, PSA 55.2, QED 0.73
Compound (SMILES): CN1CCN(c2nc(-c3ccc(Cl)cc3)c3c(N)n(C)nc3n2)CC1
InChIKey: XNWSKQIHTMCANU-UHFFFAOYSA-N
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 357.85, ALogP 2.02, HBA 7, HBD 1, PSA 76.1, QED 0.76
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)Cc1nc(N)nc(N(C)C)n1
InChIKey: AVEKZKBPUKFDIW-UHFFFAOYSA-N
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 336.83, ALogP 1.68, HBA 7, HBD 1, PSA 80.4, QED 0.82
Compound (SMILES): Cc1cc(=O)n2nc(Oc3ccc(C#N)cc3Cl)sc2n1
InChIKey: NAKFJLGGGRXWPQ-UHFFFAOYSA-N
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 318.75, ALogP 2.78, HBA 7, HBD 0, PSA 80.28, QED 0.73
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c2c1C(c1ccc(O)cc1)CC(=O)N2
InChIKey: XYUAMEZVOKWBMU-UHFFFAOYSA-N
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 359.39, ALogP 3.24, HBA 5, HBD 3, PSA 95.83, QED 0.51
Compound (SMILES): COc1ccc(C)cc1-c1csc(NC(=O)C(C)n2ccnc2)n1
InChIKey: BHRLMLNRFLZUCM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.42, ALogP 3.52, HBA 6, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): O=C(c1ccc(O)c(Cl)c1)N1CCN(c2cnccn2)CC1
InChIKey: OTRYZUUTWGLODK-UHFFFAOYSA-N
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 318.76, ALogP 1.8, HBA 5, HBD 1, PSA 69.56, QED 0.91
Compound (SMILES): CC(C)Oc1cccc(N2CCC(C(=O)N3CCCN(C(C)C)CC3)CC2)c1.Cl
InChIKey: OFRINUMFZCUUPW-UHFFFAOYSA-N
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 387.57, ALogP 3.63, HBA 4, HBD 0, PSA 36.02, QED 0.77
Compound (SMILES): CCN(Cc1ccncc1)Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1
InChIKey: FEUNZBRIYWDLLB-UHFFFAOYSA-N
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 429.5, ALogP 4.89, HBA 4, HBD 2, PSA 73.91, QED 0.42
Compound (SMILES): COc1cccc(CCNC(=O)C(c2cn[nH]c2)N2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: KTNMNALZTDTBQA-UHFFFAOYSA-N
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 453.97, ALogP 3.29, HBA 5, HBD 2, PSA 73.49, QED 0.55
Compound (SMILES): O=C1CN(Cc2ccco2)C2CS(=O)(=O)CC2N1c1ccc(Cl)cc1
InChIKey: ALIXIVVRRVIBHT-UHFFFAOYSA-N
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 380.85, ALogP 1.95, HBA 5, HBD 0, PSA 70.83, QED 0.81
Compound (SMILES): COc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCC3)sc2c1
InChIKey: HKTLSHZYXOFJDS-UHFFFAOYSA-N
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 353.45, ALogP 4.03, HBA 5, HBD 0, PSA 55.32, QED 0.69
Compound (SMILES): Cc1nc(-c2ccncc2)ncc1C(C)NC(=O)c1ccc(Cl)s1
InChIKey: JWTKTRGAGNQBKY-UHFFFAOYSA-N
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 358.85, ALogP 4.05, HBA 5, HBD 1, PSA 67.77, QED 0.76
Compound (SMILES): CC(C)c1cc(C(=O)N2CCCC(c3cc4ncccc4[nH]3)C2)on1
InChIKey: AEMVOEKFEZFZOC-UHFFFAOYSA-N
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 338.41, ALogP 3.69, HBA 4, HBD 1, PSA 75.02, QED 0.79
Compound (SMILES): c1cncc(CN(Cc2ccco2)Cc2c[nH]nc2-c2cccs2)c1
InChIKey: MPENUCBKXGZRPD-UHFFFAOYSA-N
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 350.45, ALogP 4.33, HBA 5, HBD 1, PSA 57.95, QED 0.54
Compound (SMILES): C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: RTGGECGQZBXZHA-GDBMZVCRSA-N
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 381.43, ALogP 3.52, HBA 6, HBD 0, PSA 77.69, QED 0.71
Compound (SMILES): Cn1nc(C(=O)N2CCc3ccccc32)c2c1CCS(=O)(=O)C2
InChIKey: MRJZSGGRCJXIHH-UHFFFAOYSA-N
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 331.4, ALogP 1.09, HBA 5, HBD 0, PSA 72.27, QED 0.78
Compound (SMILES): CCc1nn(-c2ncc(F)c(NC(C)C)n2)c(N)c1C1CCCCC1
InChIKey: DUGNOUFOEKVBOO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.45, ALogP 3.81, HBA 6, HBD 2, PSA 81.65, QED 0.86
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(N)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: PEYXQVLQDBAPGS-LLVKDONJSA-N
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 412.9, ALogP 4.56, HBA 6, HBD 2, PSA 96.16, QED 0.47
Compound (SMILES): O=C(NCc1nnc2n1CCCCC2)c1csc(-c2ccccc2)n1
InChIKey: QSUNEKTXCVMUER-UHFFFAOYSA-N
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 353.45, ALogP 3.06, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): O=C(NCc1nnc2n1CCCCC2)c1ccc(-c2ccc(F)cc2)o1
InChIKey: GVQWKADEEQMGQO-UHFFFAOYSA-N
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 354.39, ALogP 3.33, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): Cc1nc2c(-c3nc(-c4ccccc4N)n[nH]3)cccn2c1C
InChIKey: FSQVNRSPVKKIEL-UHFFFAOYSA-N
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 304.36, ALogP 2.99, HBA 5, HBD 2, PSA 84.89, QED 0.56
Compound (SMILES): Cc1nc2c(-c3nc(-c4ccc(N)cc4)n[nH]3)cccn2c1C
InChIKey: RJZHUCQIRTZXGU-UHFFFAOYSA-N
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 304.36, ALogP 2.99, HBA 5, HBD 2, PSA 84.89, QED 0.56
Compound (SMILES): OC[C@@H](Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1)c1ccccc1
InChIKey: PDWKVIUQMFGOPE-HSZRJFAPSA-N
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 458.54, ALogP 4.22, HBA 7, HBD 3, PSA 87.89, QED 0.38
Compound (SMILES): O=C1c2cnc(N3CCCC3)nc2CN1c1ccc2c(c1)OCO2
InChIKey: RONWAPVEIDGMCO-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 1.97, HBA 6, HBD 0, PSA 67.79, QED 0.84
Compound (SMILES): Cc1ccc2onc(Nc3ccnc(Nc4cccc(S(C)(=O)=O)c4)n3)c2c1.O=C(O)C(F)(F)F
InChIKey: XJODLONRYKQLIP-UHFFFAOYSA-N
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 395.44, ALogP 3.82, HBA 8, HBD 2, PSA 110.01, QED 0.52
Compound (SMILES): Cn1nc(-c2ccc(NC(=O)Cc3ccccc3Cl)cc2)c2c(N)ncnc21
InChIKey: UTBASKFWISCGRG-UHFFFAOYSA-N
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 392.85, ALogP 3.45, HBA 6, HBD 2, PSA 98.72, QED 0.55
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(Cl)c2C)[nH]n1
InChIKey: XYGJZUSOOZOOLH-UHFFFAOYSA-N
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 246.7, ALogP 3.3, HBA 3, HBD 2, PSA 64.5, QED 0.85
Compound (SMILES): Cc1c(Nc2cc(C3CC3)n[nH]2)ccc(C#N)c1Cl.O=C(O)C(F)(F)F
InChIKey: XDSXKKUKXWAWKU-UHFFFAOYSA-N
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 272.74, ALogP 3.86, HBA 3, HBD 2, PSA 64.5, QED 0.89
Compound (SMILES): Fc1ccc(O[C@H]2C[C@H](NCc3cccc4cn[nH]c34)C2)cc1C(F)(F)F
InChIKey: ULPRPHUWJUFLKB-CTYIDZIISA-N
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 379.36, ALogP 4.42, HBA 3, HBD 2, PSA 49.94, QED 0.65
Compound (SMILES): CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCC1c1ccccc1
InChIKey: FYPGQNKWIBIMRT-UHFFFAOYSA-N
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 335.38, ALogP 1.72, HBA 5, HBD 1, PSA 92.36, QED 0.84
Compound (SMILES): COc1cc(-c2noc(CC#N)n2)ccc1OC(F)F
InChIKey: XOFIUDVJBGXRFZ-UHFFFAOYSA-N
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 281.22, ALogP 2.41, HBA 6, HBD 0, PSA 81.17, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(Nc3n[nH]c4ccc(F)cc34)n2)c(F)c1
InChIKey: NWVOCGYRUYPEEN-UHFFFAOYSA-N
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 416.41, ALogP 3.52, HBA 7, HBD 3, PSA 112.66, QED 0.46
Compound (SMILES): Cc1nc2c(-c3ncn[nH]3)cc(NC(=O)Cc3ccccc3)cn2c1C.O=CO
InChIKey: OGXFOXWJAJLYMO-UHFFFAOYSA-N
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 346.39, ALogP 2.92, HBA 5, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): Cc1[nH]nc(Nc2ccnc3[nH]ccc23)c1C
InChIKey: SUFCXVOCIXGJIT-UHFFFAOYSA-N
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 227.27, ALogP 2.65, HBA 3, HBD 3, PSA 69.39, QED 0.63
Compound (SMILES): c1cc(-c2ncc(-c3ccn[nH]3)s2)ccn1
InChIKey: UIBACKAHNXCNFW-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 228.28, ALogP 2.6, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): COc1cc(Nc2nccc(Nc3onc(C)c3C)n2)cc(S(=O)(=O)C2CCOCC2)c1
InChIKey: BLHHABWYFYEAFX-UHFFFAOYSA-N
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 459.53, ALogP 3.53, HBA 10, HBD 2, PSA 128.47, QED 0.54
Compound (SMILES): CNc1c(C(N)=O)c(-c2ccc3scnc3c2)nn1CC(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JGODDQPZARIMBH-UHFFFAOYSA-N
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 355.35, ALogP 2.86, HBA 6, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): CNc1cncc(C2CCCN2C(=O)Cc2coc3cc(C)ccc23)n1
InChIKey: CIJSLPMGMKJPRE-UHFFFAOYSA-N
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 350.42, ALogP 3.48, HBA 5, HBD 1, PSA 71.26, QED 0.78
Compound (SMILES): CNc1cncc(C2CCCN2C(=O)Cc2ccc3ccccc3c2)n1
InChIKey: QMCXFUHTRPERKN-UHFFFAOYSA-N
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 346.43, ALogP 3.58, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): O=C(NCCc1n[nH]c(-c2ccc(F)c(F)c2)n1)C1CCCCC1
InChIKey: QZUQXGPUENGOAP-UHFFFAOYSA-N
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 334.37, ALogP 2.99, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): COc1ccc(CN2CCCCC2c2nc(-c3cccnc3)no2)cc1
InChIKey: SNIXHQYVEIEANG-UHFFFAOYSA-N
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 350.42, ALogP 3.87, HBA 6, HBD 0, PSA 64.28, QED 0.7
Compound (SMILES): O=C(NCCc1ccn(-c2ccccc2)n1)C1CCCCC1
InChIKey: DYEUWGMQMXFQOI-UHFFFAOYSA-N
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 297.4, ALogP 3.11, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCCC2
InChIKey: WJYXYOBJQQILEE-UHFFFAOYSA-N
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 355.44, ALogP 2.7, HBA 5, HBD 2, PSA 92.67, QED 0.89
Compound (SMILES): CC(C)CC(=O)Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[nH]1)CCCC2
InChIKey: OUVYJWCXRAFJGR-UHFFFAOYSA-N
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 355.44, ALogP 2.7, HBA 5, HBD 2, PSA 92.67, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)C2CCCCC2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
InChIKey: LZCQPWLGNHCTCP-UHFFFAOYSA-N
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 341.42, ALogP 2.27, HBA 5, HBD 2, PSA 92.67, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)CC2CCCCC2)n(-c2nc3c(c(=O)[nH]2)CCC3)n1
InChIKey: JQAPWEXPNOVVJX-UHFFFAOYSA-N
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 355.44, ALogP 2.66, HBA 5, HBD 2, PSA 92.67, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)SC(C(=O)Nc1nnc(-c3ccccn3)[nH]1)C2
InChIKey: BHSDCGIQHSLFMP-UHFFFAOYSA-N
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 2.83, HBA 5, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COc1ccc(C(=O)N2CCC(Nc3cccnc3)C2)c(OC)n1
InChIKey: XQRFMHUINFMIFO-UHFFFAOYSA-N
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 328.37, ALogP 1.82, HBA 6, HBD 1, PSA 76.58, QED 0.9
Compound (SMILES): Cn1nccc1NC(=O)Cn1ccc(-c2ccncc2)n1
InChIKey: GTXVORXEEONZRB-UHFFFAOYSA-N
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 282.31, ALogP 1.32, HBA 6, HBD 1, PSA 77.63, QED 0.78
Compound (SMILES): OCCCNc1nc(Nc2ccncc2)nc2ccccc12
InChIKey: OAMGBJDNJXZFDY-UHFFFAOYSA-N
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 295.35, ALogP 2.56, HBA 6, HBD 3, PSA 82.96, QED 0.61
Compound (SMILES): Cc1nn(C)c(Cl)c1CN(Cc1cccnc1)Cc1ccsc1
InChIKey: ZELSQGJHFXPDPU-UHFFFAOYSA-N
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 346.89, ALogP 4.04, HBA 5, HBD 0, PSA 33.95, QED 0.68
Compound (SMILES): Cc1cn[nH]c1C1CCCN(Cc2nc3ccccc3n2C)C1
InChIKey: JEBLXDAQBLHAQP-UHFFFAOYSA-N
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 309.42, ALogP 2.98, HBA 4, HBD 1, PSA 49.74, QED 0.81
Compound (SMILES): CC(Cn1ccnc1)NC(=O)COc1ccc(Cl)c(Cl)c1
InChIKey: HASTUZYLWKPQLM-UHFFFAOYSA-N
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 328.2, ALogP 2.77, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): COc1ccc(Cl)cc1CC(=O)Nc1nnc(-c2ccccn2)[nH]1
InChIKey: WDRBJIGDKYBPMM-UHFFFAOYSA-N
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 343.77, ALogP 2.71, HBA 5, HBD 2, PSA 92.79, QED 0.74
Compound (SMILES): Cc1ccc(C)c(OC2CCN(C(=O)C(C)n3ccnc3)CC2)c1
InChIKey: NNRSCLQRNDUHFJ-UHFFFAOYSA-N
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 327.43, ALogP 3.13, HBA 4, HBD 0, PSA 47.36, QED 0.87
Compound (SMILES): O=C(Cc1ccc2c(c1)CCC2)Nc1nnc(-c2ccccn2)[nH]1
InChIKey: LOVRGNUPQPJRGB-UHFFFAOYSA-N
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 319.37, ALogP 2.54, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COc1ccc(Nc2nccc(N(C)c3n[nH]c4c(F)cccc34)n2)cc1S(C)(=O)=O
InChIKey: PIRMLLGJKONQFA-UHFFFAOYSA-N
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 442.48, ALogP 3.42, HBA 8, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(NC2(C(N)=O)CCN(Cc3ccccc3)CC2)cc1
InChIKey: IRNRIGYVJDJHIK-UHFFFAOYSA-N
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 365.52, ALogP 3.92, HBA 3, HBD 2, PSA 58.36, QED 0.84
Compound (SMILES): COc1ccccc1CNc1cc(C2CC2)nc(-c2nccn2C)n1.O=C(O)C(F)(F)F
InChIKey: YLCDTXCYQJXBOE-UHFFFAOYSA-N
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 335.41, ALogP 3.38, HBA 6, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): COc1ccc(CNc2cc(C3CC3)nc(-c3nccn3C)n2)cc1.O=C(O)C(F)(F)F
InChIKey: JSLLLCMIKJYBCQ-UHFFFAOYSA-N
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 335.41, ALogP 3.38, HBA 6, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): Cc1ccccc1CNc1cc(C2CC2)nc(-c2nccn2C)n1.O=C(O)C(F)(F)F
InChIKey: OGLMQLWDCIKONH-UHFFFAOYSA-N
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 319.41, ALogP 3.68, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cn1ccnc1-c1nc(NCc2ccccc2Cl)cc(C2CC2)n1.O=C(O)C(F)(F)F
InChIKey: CDHJVSSKTSXXEE-UHFFFAOYSA-N
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 339.83, ALogP 4.02, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): Oc1cccnc1-c1nc(Cc2ccccc2)n[nH]1
InChIKey: WYNOFKGYOHMYKS-UHFFFAOYSA-N
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 252.28, ALogP 2.16, HBA 4, HBD 2, PSA 74.69, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c(=O)c1Cc1c(C)[nH]c2ccccc2c1=O
InChIKey: JMCWMPKOVTVAAL-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 3.58, HBA 2, HBD 2, PSA 65.72, QED 0.59