lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2OCc2ccccc2)CC(C)(C)N1
InChIKey: ZPZYWBPZBOYRIH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.98, ALogP 4.28, HBA 4, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2C#N)C(C)(C)N1
InChIKey: ILULMWLBQRSXST-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.92, ALogP 4.15, HBA 5, HBD 3, PSA 94.02, QED 0.62
Compound (SMILES): CNC(=O)c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)cc1
InChIKey: AOZFCTFZUDZXRP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.78, ALogP 2.09, HBA 3, HBD 3, PSA 87.3, QED 0.73
Compound (SMILES): Nc1ncc(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)cn1
InChIKey: QELSBAFYIXBASM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.72, ALogP 1.11, HBA 5, HBD 3, PSA 110, QED 0.73
Compound (SMILES): CNS(=O)(=O)Cc1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)cc1
InChIKey: UAOKNYAAYYDFGG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.86, ALogP 1.78, HBA 4, HBD 3, PSA 104.37, QED 0.63
Compound (SMILES): CC(NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)c1ccc(S(N)(=O)=O)cc1
InChIKey: YZPQWDFFNSQZGB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.83, ALogP 1.94, HBA 4, HBD 3, PSA 118.36, QED 0.68
Compound (SMILES): CCN(CC)C(CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1)CC(C)C
InChIKey: BXCXGYNOTWJQIQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.88, ALogP 3.29, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CN(C)C(CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1)c1ccco1
InChIKey: QSOXGCAVRORPNW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.78, ALogP 2.43, HBA 4, HBD 2, PSA 74.58, QED 0.81
Compound (SMILES): CN(C)C(CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1)N1CCCC1
InChIKey: AEMXATFRAWPYNH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.83, ALogP 1.52, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCC1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: YFAGQRHGGZWYIW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.82, ALogP 2.96, HBA 4, HBD 2, PSA 74.58, QED 0.78
Compound (SMILES): O=C(NCC(c1ccc(Cl)cc1)N1CCCC1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: AFDBDOJIONZGFY-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 424.3, ALogP 4.02, HBA 3, HBD 2, PSA 61.44, QED 0.71
Compound (SMILES): CN1CCN(C(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2cccs2)CC1
InChIKey: WAMBMFGJKGZVEY-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.93, ALogP 2.58, HBA 5, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): CN1CCN(C(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c2ccccc2Cl)CC1
InChIKey: AIGGFHNJPGSTAW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 453.35, ALogP 3.18, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): CC(NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)C(c1ccccc1Cl)N1CCOCC1
InChIKey: VPBZONWSTONHKV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.33, ALogP 3.65, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1CN1CCOCC1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: IOLDNANRDDANCD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 405.86, ALogP 2.57, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): COc1cc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1Cl
InChIKey: RONGIWKHFJOKHU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.88, ALogP 2.71, HBA 4, HBD 3, PSA 79.46, QED 0.72
Compound (SMILES): CC(C)Oc1cc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)ccc1Cl
InChIKey: VVLQAOMQALPNET-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.93, ALogP 3.49, HBA 4, HBD 3, PSA 79.46, QED 0.68
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(OCc3ccccc3)c2)CC(C)(C)N1
InChIKey: CJGBRBFQENMLKR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.98, ALogP 4.28, HBA 4, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2cccc(OCc3ccccc3)c2)CC(C)(C)N1
InChIKey: CKMCQLQSBNWRED-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.53, ALogP 3.63, HBA 4, HBD 3, PSA 79.46, QED 0.66
Compound (SMILES): CC(C)COc1cc(Cl)ccc1NC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: TUHWUAWLPHDANB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.96, ALogP 3.74, HBA 4, HBD 3, PSA 79.46, QED 0.65
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(N=[N+]=[N-])cc2)CC(C)(C)N1
InChIKey: IGFYFVBMFKSKMX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 2.99, HBA 4, HBD 3, PSA 118.99, QED 0.34
Compound (SMILES): CC(C)c1ccccc1NC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: YLFRITUDTRAFGV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.49, ALogP 3.17, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): CC(C)c1cccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)c1
InChIKey: UBRMRZVHCSEWSJ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.49, ALogP 3.17, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2c[nH]c3ncccc23)CC(C)(C)N1
InChIKey: VYSXURYNZSTOIW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.43, ALogP 1.93, HBA 4, HBD 4, PSA 98.91, QED 0.63
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc3ccccc3c2)CC(C)(C)N1
InChIKey: JSRGBPTULDLWTC-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.47, ALogP 3.2, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(-n3cc(CCc4ccccc4)nn3)cc2)CC(C)(C)N1
InChIKey: RHEWFIPGMOTHDL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 474.61, ALogP 3.42, HBA 6, HBD 3, PSA 100.94, QED 0.48
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(-n3cc(-c4ccccc4)nn3)cc2)CC(C)(C)N1
InChIKey: JPPWWCLDTGNFAF-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.56, ALogP 3.3, HBA 6, HBD 3, PSA 100.94, QED 0.53
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(-n3cc(CCCCCO)nn3)cc2)CC(C)(C)N1
InChIKey: ULHVKSBMEYLBHV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.59, ALogP 2.34, HBA 7, HBD 4, PSA 121.17, QED 0.36
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1cc(=O)[nH]c(=O)[nH]1
InChIKey: VSIZDBGTNUGAJZ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.68, ALogP 0.73, HBA 4, HBD 3, PSA 104.05, QED 0.77
Compound (SMILES): Cc1cc(SCC(=O)Nc2ccc(Cl)cc2)nc(=O)[nH]1
InChIKey: FINUXUYAVBTGFP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.78, ALogP 2.46, HBA 4, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2c([nH]c1=O)CCCC2
InChIKey: LUANIKSKIFLALG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.76, ALogP 3.16, HBA 2, HBD 2, PSA 61.96, QED 0.89
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ncnc2[nH]cnc12
InChIKey: CCKHHZSBAIMDPG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.7, ALogP 2.65, HBA 4, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): O=C(Nc1cc[nH]c(=O)n1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: BXFFBBNSDICFQX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.19, ALogP 3.54, HBA 4, HBD 2, PSA 74.85, QED 0.75
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(Cl)c(Cl)c1
InChIKey: ACPFHINLHAOLJP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.15, ALogP 3.13, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): C[C@@H](Sc1nc(=O)cc(N)[nH]1)C(=O)Nc1ccc(Cl)cc1
InChIKey: QIMSQHQBMNMERG-SSDOTTSWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.79, ALogP 2.12, HBA 5, HBD 3, PSA 100.87, QED 0.59
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: RVYOIHIUERHUFA-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.73, ALogP 2.53, HBA 3, HBD 3, PSA 86.98, QED 0.69
Compound (SMILES): O=C(CSc1nc(=O)[nH]c2c1CCCC2)Nc1ccc(Cl)cc1
InChIKey: LBCKFYDJAVQJGI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.84, ALogP 3.03, HBA 4, HBD 2, PSA 74.85, QED 0.66
Compound (SMILES): CN1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)CC1
InChIKey: OXPDJVPJMNHSDT-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.21, ALogP 3.21, HBA 2, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): CN1CCCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIKey: FOGOQJKYRLLMFU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.77, ALogP 1.88, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): Cc1cccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)n[nH]2)c1O
InChIKey: PWOWVQWMIXCSCR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.77, ALogP 4, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(-n2cnnc2)[nH]n1
InChIKey: SWLSTTGHUUDSMK-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.7, ALogP 1.9, HBA 5, HBD 2, PSA 88.49, QED 0.77
Compound (SMILES): CC1(C)OC(=O)N(CCC(=O)Nc2ccc(Cl)cc2)[C@@]1(C)O
InChIKey: CIQZHCROWAPQQC-HNNXBMFYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.78, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.89
Compound (SMILES): Cc1cc(OCC(=O)NCc2nc[nH]n2)ccc1Cl
InChIKey: BXXXNVMGIOZVQJ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.71, ALogP 1.46, HBA 4, HBD 2, PSA 79.9, QED 0.87
Compound (SMILES): Cc1ccc(N(C)C)cc1NC(=O)COc1ccc(Cl)cc1
InChIKey: BVXDCDNPINYTIV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.8, ALogP 3.73, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(NCCc1cnc[nH]1)Nc1ccc(Cl)c(Cl)c1
InChIKey: HPCOUHQWMCVIDR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.16, ALogP 3.08, HBA 2, HBD 3, PSA 69.81, QED 0.81
Compound (SMILES): CC1(C)NC(=O)N(C[C@H](O)COc2ccc(Cl)cc2)C1=O
InChIKey: WIRPBOJLPYLZNN-JTQLQIEISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.75, ALogP 1.41, HBA 4, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): O=C(COC(=O)c1n[nH]c2ccccc12)Nc1ccc(Cl)cn1
InChIKey: URQAKVWBPNUWPP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.73, ALogP 2.41, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): C[C@H](Sc1nc(N)cc(N)n1)C(=O)Nc1ccc(Cl)cc1
InChIKey: LUNMWNVZRQWIFZ-ZETCQYMHSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.81, ALogP 2.41, HBA 6, HBD 3, PSA 106.92, QED 0.59
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc3cc[nH]c3c2)CC(C)(C)N1
InChIKey: ZIDJTSVIHNKKHU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.44, ALogP 2.53, HBA 3, HBD 4, PSA 86.02, QED 0.63
Compound (SMILES): CC1Sc2cc(C(=O)NC3CC(C)(C)NC(C)(C)C3)ccc2NC1=O
InChIKey: OIMBGIKORVUTLW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.51, ALogP 3.16, HBA 4, HBD 3, PSA 70.23, QED 0.76
Compound (SMILES): CC1(C)CC(=NNC(=O)c2n[nH]c3c2CCCC3)CC(C)(C)N1
InChIKey: LPBKUGZKJPAJGY-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.44, ALogP 2.31, HBA 4, HBD 3, PSA 82.17, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)C(=O)Nc1ccc(Br)cc1
InChIKey: HDIYGMDYGDWOHP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.15, ALogP 2.3, HBA 3, HBD 2, PSA 71.34, QED 0.85
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)NCCc2ccc(Cl)cc2)CC(C)(C)N1
InChIKey: TYJLEFUSUFVKJU-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.91, ALogP 2.42, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cc(CN2CCCC2)on1
InChIKey: OCNMQQMDKJASKV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.22, ALogP 3.29, HBA 4, HBD 1, PSA 58.37, QED 0.92
Compound (SMILES): O=C(NCC1COc2ccccc2O1)C(=O)Nc1ccc(Br)cc1
InChIKey: GXFKCQWSRWPEIG-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.22, ALogP 2.34, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): Cc1nn(C)cc1CN(C)CC(=O)Nc1ccc(Br)cc1
InChIKey: MHTIXBGOKSILPR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.25, ALogP 2.56, HBA 4, HBD 1, PSA 50.16, QED 0.9
Compound (SMILES): COc1cccc(N[C@@H](C)C(=O)Nc2ccc(Br)cc2)c1
InChIKey: QRLXZUDKOHOQGR-NSHDSACASA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.23, ALogP 3.9, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1ccc(Br)cc1
InChIKey: KFSUFHBILBUUHP-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.19, ALogP 2.43, HBA 4, HBD 2, PSA 76.66, QED 0.81
Compound (SMILES): COc1cccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: KRTNVLDJKJQHPH-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.73, ALogP 2.93, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): O=C(CSCc1cc(O)[nH]n1)Nc1ccc(Br)cc1
InChIKey: VIOPRQXADUUEHA-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.22, ALogP 2.75, HBA 4, HBD 3, PSA 78.01, QED 0.78
Compound (SMILES): CCN1CCCC1CNC(=O)C(=O)Nc1c(C(=O)OC)sc(C)c1C
InChIKey: QPZUUYMBLIGCJC-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.47, ALogP 1.69, HBA 6, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc2ccccc12
InChIKey: ZRXHALZEAMJLQC-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.22, ALogP 4.18, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(NCC1OCCc2ccccc21)C(=O)Nc1ccc(Br)cc1
InChIKey: APYHAGDLBAJHTO-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.25, ALogP 2.82, HBA 3, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): CC(CC(=O)Nc1ccc(Br)cc1)Nc1cccc(CO)c1
InChIKey: SJKBMMLITPFUFV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.26, ALogP 3.77, HBA 3, HBD 3, PSA 61.36, QED 0.73
Compound (SMILES): COc1cccc(CNC(=O)C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: KZWMKSFOIHRSEL-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.76, ALogP 2.6, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): O=C(NC[C@@H]1COC2(CCCC2)O1)C(=O)Nc1ccc(Cl)cc1
InChIKey: YSPBXRVLCDWSJR-CYBMUJFWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.79, ALogP 2.08, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CC(C)C1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1
InChIKey: TUSASCHIXSUZPV-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.3, ALogP 4.15, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)C(=O)c2c[nH]c3ccccc23)ccc1Br
InChIKey: FIYKXMQRCJQGJI-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.21, ALogP 4.06, HBA 2, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): C[C@@H]1CN(CCC(=O)Nc2ccc(Br)cc2)C[C@H](C)O1
InChIKey: LDZNUSPFEHIING-TXEJJXNPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.25, ALogP 2.89, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2ccc(Br)cc2)C1
InChIKey: NKOBSUNOWDPVLX-ZDUSSCGKSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.29, ALogP 3.05, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): C[C@H]1CCCN(CCC(=O)Nc2ccc(Cl)cc2)C1
InChIKey: KJTYOUONZZMJBQ-LBPRGKRZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.8, ALogP 3.4, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: MPOABWSGVCTOMY-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.86, ALogP 4, HBA 3, HBD 3, PSA 79.46, QED 0.69
Compound (SMILES): CCc1cc2cc(C(=O)[C@H]3CC[C@@H](OC)CC3)ccc2nc1[11CH3]
InChIKey: VEURHZYLLRSEGL-ZXDRVBDYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to mGluR1
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 311.43, ALogP 4.49, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CCCN1Cc2cc(-c3nnn(-c4cccnc4[18F])c3C)ccc2C1=O
InChIKey: NYDVTBHNZHBCKX-LRFGSCOBSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to mGluR1
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 351.38, ALogP 3.14, HBA 5, HBD 0, PSA 63.91, QED 0.68
Compound (SMILES): Cc1c(C2=CCN(C(=O)N(C)C(C)C)CC2)nnn1-c1cccnc1[18F]
InChIKey: CJTLKLBSIFQKNT-AWDFDDCISA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to mGluR1
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 0, PSA 67.15, QED 0.79
Compound (SMILES): COCCN([11CH3])Cc1ccc2nc3sc(C(=O)N(C)C4CCCCC4)cn3c2c1
InChIKey: AQINBUDFKZIGCN-BJUDXGSMSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to mGluR1
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 414.58, ALogP 4.03, HBA 6, HBD 0, PSA 50.08, QED 0.59
Compound (SMILES): Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1F
InChIKey: RTUBNVSZHGWRCV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Binding affinity to human mGluR1
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 305.32, ALogP 3.33, HBA 5, HBD 0, PSA 56.49, QED 0.53
Compound (SMILES): O=C(CCc1ccccc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: XQDFEYKTGPKVCI-VJXVFPJBSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in HEK293 cells assessed as reduction in 2-deoxyglucose uptake pretreated for 10 mins followed by 2-deoxyglucose addition in presence of sodium buffer measured after 1 hr by resazurin dye based fluorescence assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.41, ALogP 0.13, HBA 9, HBD 7, PSA 167.91, QED 0.32
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cccc(Oc3ccccc3)c2)C1=O
InChIKey: MFVUTOCLDIJSST-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.37, ALogP 3.6, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DXXUCYIEDLGBND-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens ALR2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 355.37, ALogP 3.6, HBA 5, HBD 1, PSA 83.91, QED 0.83
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: YOQOMGTTZMNVAP-YBEGLDIGSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.4, ALogP 3.39, HBA 5, HBD 1, PSA 83.91, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)c1
InChIKey: MYISOQXSDQHERI-POHAHGRESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 293.3, ALogP 1.82, HBA 5, HBD 1, PSA 83.91, QED 0.85
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Oc3ccccc3)c2)S1
InChIKey: KUGWAQWUAGDMPL-UVTDQMKNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 297.34, ALogP 3.8, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: YDMLRGYVPHSVSL-UVTDQMKNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 297.33, ALogP 4.01, HBA 3, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccccc3)cc2)S1
InChIKey: RHRLYVRWKISPMD-UVTDQMKNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.34, ALogP 3.68, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S
InChIKey: TXGWLQVCPVHGKO-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.44, ALogP 3.76, HBA 5, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)c1
InChIKey: MISPUNSRUZDIMK-POHAHGRESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 309.37, ALogP 1.98, HBA 5, HBD 1, PSA 66.84, QED 0.68
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(Oc2ccccc2)cc1
InChIKey: DNXCXYIPCYQEBG-UVTDQMKNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.4, ALogP 3.97, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cccc(OCc2ccccc2)c1
InChIKey: CPLDJHALZBPVNS-GDNBJRDFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 327.43, ALogP 3.75, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2ccccc2)cc1
InChIKey: LNPKMUHSBCXBNB-GDNBJRDFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate after 3 mins by fluorimetric assay
Measurement: IC50 = 77430 nM (pChEMBL 4.110000133514404)
Descriptors: MW 327.43, ALogP 3.75, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: SSYOHVGNVICOMU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.42, ALogP 3.04, HBA 6, HBD 1, PSA 98.23, QED 0.75
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: YXYHXIHEKLZBDJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 3.44, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): COc1ccccc1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: ILQYQLOYBGMQGI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.45, ALogP 3.45, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): COc1ccc(F)cc1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: GKWGPHDROVCLID-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 390.44, ALogP 3.58, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): COc1ccc(F)cc1-c1ccc(CNS(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: LQJSWKLYWJTVIX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.32, ALogP 5.29, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): COc1ccc(F)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: NBAOFZNPTRSGCL-GFCCVEGCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.46, ALogP 4.15, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): COc1ccc(F)cc1-c1ccc([C@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: NBAOFZNPTRSGCL-LBPRGKRZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.46, ALogP 4.15, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): COc1ncccc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: CFIDWZDWJPSPGZ-GFCCVEGCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.46, ALogP 3.4, HBA 6, HBD 1, PSA 94.32, QED 0.7
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N[C@H](C)c1ccc(-c2cccnc2OC(F)F)cc1
InChIKey: AVAMLNIBPCMXPJ-LLVKDONJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.44, ALogP 3.99, HBA 6, HBD 1, PSA 94.32, QED 0.62
Compound (SMILES): COc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2c(C)noc2C)cc1
InChIKey: PEJAAJOOXNTHBL-GFCCVEGCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 412.47, ALogP 3.27, HBA 7, HBD 1, PSA 118.11, QED 0.66
Compound (SMILES): COc1ccc(F)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIKey: PMGZKXGKJZFMFP-GFCCVEGCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to human recombinant PR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.45, ALogP 4.29, HBA 5, HBD 1, PSA 73.22, QED 0.56
Compound (SMILES): COc1ncccc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIKey: SNCZYXZHAAXLAZ-GFCCVEGCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 440.45, ALogP 3.55, HBA 6, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): COc1ncc(C#N)cc1-c1ccc([C@@H](C)NS(=O)(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIKey: QSPPOHUPKZMCQN-GFCCVEGCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human recombinant GR by competition ligand binding fluorescence polarization assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 465.46, ALogP 3.42, HBA 7, HBD 1, PSA 109.9, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1
InChIKey: BBTGWRLIETYEJO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 198.22, ALogP 2.33, HBA 2, HBD 1, PSA 41.99, QED 0.8