lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)N1
InChIKey: TZZOFPHGIHSRTP-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 369.87, ALogP 3.09, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CC1(C)CC(NC(=O)CC(=O)Nc2ccc(Br)cc2)CC(C)(C)N1
InChIKey: KYBWTINOKBIJQV-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 396.33, ALogP 3.2, HBA 3, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): CC1(C)CC(NC(=O)CCC(=O)Nc2ccc(Br)cc2)CC(C)(C)N1
InChIKey: NFBHUXBFHPUJAT-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 410.36, ALogP 3.59, HBA 3, HBD 3, PSA 70.23, QED 0.69
Compound (SMILES): CN(C(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1)c1ccc(Cl)cc1
InChIKey: QVHXSORJBCBTJB-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 351.88, ALogP 2.73, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CN(C(=O)C(=O)Nc1ccc(Cl)c(F)c1)C1CC(C)(C)NC(C)(C)C1
InChIKey: SHMABAXSULJJPW-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 369.87, ALogP 3.19, HBA 3, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CC1(C)CC(NCC(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)N1
InChIKey: UGMBIJNRIAXSRE-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 341.86, ALogP 3.32, HBA 3, HBD 3, PSA 53.16, QED 0.79
Compound (SMILES): CN1C(C)(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1(C)C
InChIKey: BDBJXDJHRQCGDD-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.87, ALogP 3.19, HBA 3, HBD 2, PSA 61.44, QED 0.79
Compound (SMILES): CN1CCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: SSJFLLNTEFSBLB-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 313.76, ALogP 1.63, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CCCN1CCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: ZTILLYQNELJAQH-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 341.81, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CC(C)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: VNFDAVSUZMVSCP-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 341.81, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: PPDMVLKBLMCDCE-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 399.85, ALogP 2.93, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CCN(C(=O)c2ccccc2)CC1
InChIKey: SJIFYHZZHUWDJT-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 403.84, ALogP 2.84, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): O=C(NCC1CCNCC1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: HXPQTFCNAOXICX-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 313.76, ALogP 1.53, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): CN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: YPIQYVOKJYHFPR-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 327.79, ALogP 1.88, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CCN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1
InChIKey: LODNRFGGKLOIPX-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 341.81, ALogP 2.27, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)C1
InChIKey: WUKQRLCFDFGUKK-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 354.85, ALogP 4.14, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CC1(C)C2CCC1(C)C(NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)C2
InChIKey: OUKMKZRIJHPMFI-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 352.84, ALogP 3.75, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)O1
InChIKey: AXOOAYBWBNKSBJ-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 356.83, ALogP 3.27, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)(C)[N+]1(C)[O-]
InChIKey: DNJQCBFBABSUGD-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.87, ALogP 3.2, HBA 3, HBD 2, PSA 81.26, QED 0.47
Compound (SMILES): CCCN1CCCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIKey: VJANRDVJTYOXQP-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 341.81, ALogP 2.41, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CN1CCCC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIKey: OFQJWOKJPZUTHX-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 313.76, ALogP 1.63, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CN1CCCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIKey: HBSBGNKQMHHJOE-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.79, ALogP 1.88, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(Cl)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: HMNKRXBHSQMFBU-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 434.92, ALogP 5.09, HBA 3, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)c(Cl)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: BTTMVKPFWSRLTA-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 469.37, ALogP 5.75, HBA 3, HBD 2, PSA 69.64, QED 0.48
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: CMCWSTGGSPSOCO-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 434.92, ALogP 5.09, HBA 3, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: MYBAXLRWSSWELQ-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 418.47, ALogP 4.58, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: NWGQTCGHEGCTHV-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 468.48, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C(F)(F)F)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: CFOAEZFHQAAHLX-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 468.48, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(OC(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: DRZZVDRNFJKRTL-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 484.47, ALogP 5.34, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C#N)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: WZKIYFGTKZELEI-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 425.49, ALogP 4.31, HBA 4, HBD 2, PSA 93.43, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(-c3ccccc3)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: RGSCLDCNFKGSGO-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 476.58, ALogP 6.11, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cc(Br)cc(Br)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: IPBLMCOCQXORPP-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 558.27, ALogP 5.96, HBA 3, HBD 2, PSA 69.64, QED 0.39
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(=O)O)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: YLFVRNLKYCWFNL-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 444.49, ALogP 4.14, HBA 4, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(Cl)cc1Br)CC2)c1ccc(C(=O)O)cc1
InChIKey: JPZOWWXXFWKUHT-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 513.82, ALogP 5.85, HBA 3, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(N)=O)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: GRILWJKCWPYXRU-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.5, ALogP 3.54, HBA 4, HBD 3, PSA 112.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccnc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: YLOMCTJFMDCDTL-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 401.47, ALogP 3.83, HBA 4, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(C)(C)C)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: QZFHXHKGIXDUTO-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 456.59, ALogP 5.74, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): Cc1ccc(CN2CCc3cccc(C(=O)N[C@@H](C)c4ccc(C(=O)O)cc4)c32)cc1
InChIKey: OQEPHLRXPBNOGJ-SFHVURJKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 414.51, ALogP 4.75, HBA 3, HBD 2, PSA 69.64, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1Br)CC2)c1ccc(C(=O)O)cc1
InChIKey: RGMPYKXUSAPTPK-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 547.37, ALogP 6.22, HBA 3, HBD 2, PSA 69.64, QED 0.38
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C(N)=O)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: WWTFBDVIQLCYAL-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 443.5, ALogP 3.54, HBA 4, HBD 3, PSA 112.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C#N)c1)CC2)c1ccc(C(=O)O)cc1
InChIKey: GANVCUYCBMCPIX-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.49, ALogP 4.31, HBA 4, HBD 2, PSA 93.43, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(-c2nn[nH]n2)cc1
InChIKey: DIYWIQWQEJPXAR-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 492.51, ALogP 4.94, HBA 5, HBD 2, PSA 86.8, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: TYLLPEYPUNWQOQ-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.92, ALogP 6.11, HBA 3, HBD 2, PSA 69.64, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: KUCXVWMJDTUHKY-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 536.47, ALogP 6.48, HBA 3, HBD 2, PSA 69.64, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2c1N(Cc1ccc(C(F)(F)F)cc1)CC2)c1ccc(C(=O)O)cc1
InChIKey: HTOBQZYZIZIMDA-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 486.47, ALogP 5.6, HBA 3, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(F)cc3)c3ccc(Cl)cc3)CC2)n1
InChIKey: OMXOKFHDANWMNV-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G calcium channel expressed in HEK293 cells assessed as Kcl-induced depolarization
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 485.94, ALogP 4.12, HBA 6, HBD 0, PSA 75.88, QED 0.47
Compound (SMILES): COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccccc3)c3ccc(Br)cc3)CC2)n1
InChIKey: VSFWLBXPYDIPLU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G calcium channel expressed in HEK293 cells assessed as Kcl-induced depolarization
Measurement: IC50 = 21150 nM (pChEMBL 4.670000076293945)
Descriptors: MW 512.4, ALogP 4.09, HBA 6, HBD 0, PSA 75.88, QED 0.44
Compound (SMILES): COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(F)cc3)c3ccc(Br)cc3)CC2)n1
InChIKey: ZDYQLRISEQXUFS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G calcium channel expressed in HEK293 cells assessed as Kcl-induced depolarization
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 530.39, ALogP 4.23, HBA 6, HBD 0, PSA 75.88, QED 0.43
Compound (SMILES): COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIKey: DIGZKFWCWKUINH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G calcium channel expressed in HEK293 cells assessed as Kcl-induced depolarization
Measurement: IC50 = 17050 nM (pChEMBL 4.769999980926514)
Descriptors: MW 501.51, ALogP 4.35, HBA 6, HBD 0, PSA 75.88, QED 0.45
Compound (SMILES): COC(=O)c1coc(CN2CCN(C(=O)CC(c3ccc(F)cc3)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIKey: HJROKBCQCPEPDY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G calcium channel expressed in HEK293 cells assessed as Kcl-induced depolarization
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 519.5, ALogP 4.49, HBA 6, HBD 0, PSA 75.88, QED 0.34
Compound (SMILES): Cc1ccc2nc(CN3CCN(C(=O)CC(c4ccccc4)c4ccc(F)cc4)CC3)oc2c1
InChIKey: FVLQKNRKUQBQBB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G calcium channel expressed in HEK293 cells assessed as Kcl-induced depolarization
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.55, ALogP 5.14, HBA 4, HBD 0, PSA 49.58, QED 0.4
Compound (SMILES): COc1ccc(C(CC(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)c2ccccc2)cc1
InChIKey: STLXCCZDCQSBKO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G calcium channel expressed in HEK293 cells assessed as Kcl-induced depolarization
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 469.59, ALogP 5.01, HBA 5, HBD 0, PSA 58.81, QED 0.38
Compound (SMILES): FCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: LDFPQKADFLEDQV-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Binding affinity to EBP
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 325.43, ALogP 4.61, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCC2OC3(CCN(Cc4ccccc4)CC3)c3ccccc32)cc1
InChIKey: LNNWGMFFRUDIPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 477.63, ALogP 5.35, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): ClCCC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: UVJAVUIQMIJDGK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 341.88, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): FCCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: VMHRVUVGXYYBON-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 343.42, ALogP 4.75, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): OCCC1OC2(CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: GQRRDQRVRCFGJQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 341.43, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): FCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21
InChIKey: FXNRWJYIQNOTNC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 331.48, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): OCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21
InChIKey: NQSQNZWINPLIAN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.48, ALogP 4.01, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): ClCCC1OC2(CCN(CC3CCCCC3)CC2)c2ccccc21
InChIKey: NERFILQGCTVUJG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 347.93, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CC(c1ccccc1)N1CCC2(CC1)OC(CCF)c1ccccc12
InChIKey: ICQWUFVFVBZJRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 339.45, ALogP 5.17, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(c1ccccc1)N1CCC2(CC1)OC(CCO)c1ccccc12
InChIKey: IXURNWHCTYEQAY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 337.46, ALogP 4.19, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCCN1CCC2(CC1)OC(CCF)c1ccccc12
InChIKey: PYPARTUORPDWGN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 291.41, ALogP 4.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCCN1CCC2(CC1)OC(CCO)c1ccccc12
InChIKey: CTNKZIPRPHMVLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 289.42, ALogP 3.23, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(CCF)c1ccccc12
InChIKey: LAGYPMKXSJCRKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 347.52, ALogP 5.77, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(CCO)c1ccccc12
InChIKey: PZYBEEXALQEZKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 345.53, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): CC(C)=CCN1CCC2(CC1)OC(CCF)c1ccccc12
InChIKey: IAIZJKMKOWCBHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 303.42, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCC1OC2(CCN(C(C)c3ccccc3)CC2)c2ccccc21
InChIKey: HXQCSQKANKJRHG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 335.49, ALogP 5.61, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN1CCCC(ONC(=O)C(=O)Nc2ccc(Cl)c(F)c2)C1
InChIKey: FFSVFVPJUXIJLN-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 329.76, ALogP 1.56, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CC(C)N1CCCCC1CCNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: KWQABTFOSCSTPG-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 369.87, ALogP 3.19, HBA 3, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CC1CCCCN1C(C)CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: VPDACBHJFMIGLT-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 355.84, ALogP 2.8, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): CC1CN(CCNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC(C)O1
InChIKey: OWSZFCPQQWAEIQ-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 357.81, ALogP 1.64, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CC(C)(CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1)N1CCOCC1
InChIKey: PBZMOOGCAQXMEW-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 357.81, ALogP 1.64, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CN1CCC(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)(N(C)C)CC1
InChIKey: FOCAFJYJZZZDQT-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 370.86, ALogP 1.56, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): Cc1n[nH]c(C)c1CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: OVVBWYBHCMZFLC-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.74, ALogP 2.07, HBA 3, HBD 3, PSA 86.88, QED 0.76
Compound (SMILES): CCn1ncnc1C(C)NC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: OQFWKYRHADSFJO-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 339.76, ALogP 1.91, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): CCc1n[nH]c(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)c1CC
InChIKey: ZEBVPBGZYDEKQZ-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 338.77, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.75
Compound (SMILES): O=C(NCc1n[nH]c2c1CCCCC2)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: YXEUJZJLOQLEHW-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 364.81, ALogP 2.73, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)Nc1cnn2c1NCCC2
InChIKey: MUEIVYWXLHTGOC-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 337.74, ALogP 2.07, HBA 5, HBD 3, PSA 88.05, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CCc2[nH]ncc2C1
InChIKey: CFWCNFQPRSJQPE-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 336.75, ALogP 1.81, HBA 3, HBD 3, PSA 86.88, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)Nc1cccc2[nH]ncc12
InChIKey: GQTRNTXGAITGAG-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 332.72, ALogP 2.93, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): Cn1ccnc1C(O)(CCNC(=O)C(=O)Nc1ccc(Cl)c(F)c1)C(F)(F)F
InChIKey: NUHHKVUOKHZYIA-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 422.77, ALogP 2.11, HBA 5, HBD 3, PSA 96.25, QED 0.51
Compound (SMILES): O=C(NC[C@@]12CCC[C@@H]1CNC2)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: BZIHKIJDFGVAIC-HWPZZCPQSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.8, ALogP 1.92, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): O=C(NCC1NCCc2ccccc21)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: REQBBGSBIRNOFT-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 361.8, ALogP 2.42, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): CC(NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)c1ccc2c(c1)NC(=O)CO2
InChIKey: NCFPUUVKYXSVSV-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 391.79, ALogP 2.63, HBA 4, HBD 3, PSA 96.53, QED 0.7
Compound (SMILES): CCN1CCCC1CNC(=O)C(=O)Nc1ccc(Cl)cc1
InChIKey: PIPYPDRRAFLHBL-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 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 309.8, ALogP 1.88, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): CCN1CCCC1CNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: TWOBTASCXZBUQW-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.79, ALogP 2.02, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: AQTQPHWRJWBCSM-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 375.83, ALogP 2.81, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: AQTQPHWRJWBCSM-OAHLLOKOSA-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 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 375.83, ALogP 2.81, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(NCC1CCN(C2CC2)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: WJMIBQNZONFNCE-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 339.8, ALogP 2.02, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CCN(C2CCCCC2)C1
InChIKey: SLMIKXBCOQUWAI-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 367.85, ALogP 2.94, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): O=C(NCC1CCN(CCN2CCOCC2)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: KUACSNKIYZIVLL-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 412.89, ALogP 1.19, HBA 5, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)C(=O)NC1CCNC2(CCC2)C1
InChIKey: JSEOESVFYKWYEF-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.8, ALogP 2.21, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1CCNC(=O)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: QGPLTXKBSUGMAY-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 355.84, ALogP 2.8, HBA 3, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): O=C(NCC1CCCN(CCO)C1)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: JQZFZGTZXCOQCY-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: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 357.81, ALogP 1.24, HBA 4, HBD 3, PSA 81.67, QED 0.69
Compound (SMILES): O=C(NC[C@@H]1CCCN2CCCC[C@H]12)C(=O)Nc1ccc(Cl)c(F)c1
InChIKey: YHZSTPLUXFUXIB-BLLLJJGKSA-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 367.85, ALogP 2.8, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CC(C)(C)c1cc(CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)n[nH]1
InChIKey: XTTNJIUZASCMJO-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 352.8, ALogP 2.75, HBA 3, HBD 3, PSA 86.88, QED 0.74
Compound (SMILES): CC1(C)O[C@@H](CN)[C@H](CNC(=O)C(=O)Nc2ccc(Cl)c(F)c2)O1
InChIKey: KUDYRECLZBUMDK-RYUDHWBXSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate YU-2)(HIV-1)
UniProt: P35961
Assay: Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 359.79, ALogP 1.01, HBA 5, HBD 3, PSA 102.68, QED 0.7
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2F)CC(C)(C)N1
InChIKey: GKCCGCJGFJTYBH-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 355.84, ALogP 2.84, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)CC(C)(C)N1
InChIKey: QJMJTKVCHTULTA-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 372.3, ALogP 3.36, HBA 3, HBD 3, PSA 70.23, QED 0.7
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: MUPDVGPTPNUALT-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 351.88, ALogP 3.01, HBA 3, HBD 3, PSA 70.23, QED 0.72
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC(C)(C)N1
InChIKey: CFNDNKNMQPRGHG-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 405.85, ALogP 3.72, HBA 3, HBD 3, PSA 70.23, QED 0.66
Compound (SMILES): COc1cc(Cl)ccc1NC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: VNMZQYHTLBBOIA-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): CCOc1cc(Cl)ccc1NC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: AYIKSNRVADTZFN-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 381.9, ALogP 3.1, HBA 4, HBD 3, PSA 79.46, QED 0.7