lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 by fluorescent-based live-cell assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIKey: SSYPIIPRUWAYCB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 486.5, ALogP 4.95, HBA 7, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: JFTTWRHSUYMBCX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 502.5, ALogP 4.83, HBA 8, HBD 2, PSA 101.5, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2cc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)ncn2)c1C
InChIKey: NNZMWYODRJBRFI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.54, ALogP 5.57, HBA 7, HBD 2, PSA 88.61, QED 0.41
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: XUKROCVZGZNGSI-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=c1ccc(-c2ccc(OCCCN3CCCC3)cc2)n[nH]1
InChIKey: ZOYICIUZAKWQLX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 299.37, ALogP 2.3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=c1ccc(-c2ccc(OCCCN3CCCCC3)cc2)n[nH]1
InChIKey: IMHDBSPIICNYKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=c1ccc(-c2ccc(OCCCN3CCOCC3)cc2)n[nH]1
InChIKey: SPIUWADXBWWZRR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 315.37, ALogP 1.54, HBA 5, HBD 1, PSA 67.45, QED 0.82
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: LWTPHINMYBPWKW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): CCn1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)ccc1=O
InChIKey: YYQHFNTWPUXHOE-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 341.46, ALogP 3.18, HBA 5, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CC(C)n1nc(-c2ccc(OCCCN3CCC[C@H]3C)cc2)ccc1=O
InChIKey: LSEZBLNGHQSXOW-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 355.48, ALogP 3.74, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(Cc3ccccc3)n2)cc1
InChIKey: RHWZUOYNWFIKDR-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 403.53, ALogP 4.21, HBA 5, HBD 0, PSA 47.36, QED 0.53
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCCCC3)cc2)ccc1=O
InChIKey: RLFMOUXTFPMOEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCC[C@H]3CO)cc2)ccc1=O
InChIKey: HMWUMDYJJCTNOG-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 343.43, ALogP 1.67, HBA 6, HBD 1, PSA 67.59, QED 0.77
Compound (SMILES): Cn1nc(-c2ccc(OCCCN3CCC[C@@H]3CO)cc2)ccc1=O
InChIKey: HMWUMDYJJCTNOG-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 343.43, ALogP 1.67, HBA 6, HBD 1, PSA 67.59, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-n2ncccc2=O)cc1
InChIKey: UDVNHVPHKIPIHW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 313.4, ALogP 2.49, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1.Cl
InChIKey: WJUJICMNSMPLLG-PFEQFJNWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3CC3c3ccccc3)C(=O)C2C1
InChIKey: TWDSYKIINURWKN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: TWDSYKIINURWKN-VJTSUQJLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: XRMMCTRJDOBPAE-JLSDUUJJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@@H]3C[C@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: XRMMCTRJDOBPAE-QGTPRVQTSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@H]2C1
InChIKey: XRMMCTRJDOBPAE-FHLIZLRMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@@H]3C[C@H]3c3ccccc3)C(=O)[C@H]2C1
InChIKey: XRMMCTRJDOBPAE-BMGDILEWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: CEQYKGMKRAILAB-JLSDUUJJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.32, ALogP 4.17, HBA 3, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): N#Cc1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1
InChIKey: IKVPZWMBHFZWES-MNEFBYGVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.34, ALogP 3.9, HBA 4, HBD 1, PSA 96.75, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1
InChIKey: QZCVQRVVICEEFU-UXPWSPDFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.41, ALogP 3.73, HBA 4, HBD 1, PSA 93.27, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1
InChIKey: NHMANSSYHODKLI-MNEFBYGVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 537.43, ALogP 3.43, HBA 5, HBD 1, PSA 107.1, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: KTUAMYOQSDFRNT-PUHATCMVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.53, ALogP 3.79, HBA 4, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: VKKSTFWZGBMPED-PUHATCMVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.97, ALogP 4.44, HBA 4, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c1
InChIKey: RKZIYEGUDVQRLL-NHTMILBNSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.54, ALogP 3.66, HBA 5, HBD 1, PSA 109.64, QED 0.56
Compound (SMILES): O=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: LETJYZXNYCRDPZ-GIVPXCGWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.56, ALogP 3.85, HBA 5, HBD 1, PSA 85.85, QED 0.58
Compound (SMILES): O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: TWMLIINATAHGQX-HKBOAZHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.51, ALogP 2.91, HBA 5, HBD 1, PSA 90.78, QED 0.61
Compound (SMILES): O=C(Nc1ccnn1-c1cccc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: WFNQQDXSPYQWJZ-HKBOAZHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.95, ALogP 3.56, HBA 5, HBD 1, PSA 90.78, QED 0.57
Compound (SMILES): O=C(Nc1ccnn1-c1cccc(F)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: CSFRZGLSUQFFQY-HKBOAZHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.5, ALogP 3.05, HBA 5, HBD 1, PSA 90.78, QED 0.59
Compound (SMILES): C[C@]12CN(C(=O)Nc3ccccc3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: KKLDDEYDXMGNQG-OBZNHSRCSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.57, ALogP 4.78, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): C[C@@]12CN(C(=O)Nc3ccccc3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: KKLDDEYDXMGNQG-APJNYFBKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.57, ALogP 4.78, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): C[C@@]12CN(C(=O)Nc3ccnn3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: SWQLTIWVDZKVMH-SWYRRKHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.53, ALogP 3.3, HBA 5, HBD 1, PSA 90.78, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FAFWNGSTCOBJKT-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: JMJJALVWBXMBRZ-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(Cl)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FGWQXWPDBISCQU-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: IIWBXJIMFARCEB-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: WMUFBYGHMKJROO-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.55, ALogP 4.55, HBA 7, HBD 1, PSA 90.23, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: CLCVZIUBJHRUGU-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: VVMZTWUJULFMLF-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIKey: ISOIWEXRGUWTEX-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: NBABHFYVGZNYRI-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(Cl)c1
InChIKey: SNSGVPMIGUZIHF-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)c(F)c1
InChIKey: ZUAVCTGULPYREC-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: CIIBCTSKJNXPLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activity using 21-mer U5B/U5A duplex oligonucleotides after 1 hr
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.24, ALogP 1.28, HBA 4, HBD 2, PSA 92.7, QED 0.61
Compound (SMILES): CCOC(=O)CC(=O)Nc1ccc2cccc(O)c2n1
InChIKey: FTQCFDQXQCNPKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activity using 21-mer U5B/U5A duplex oligonucleotides after 1 hr
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 274.28, ALogP 1.83, HBA 5, HBD 2, PSA 88.52, QED 0.66
Compound (SMILES): CCOC(=O)CC(=O)NCc1ccc(F)cc1
InChIKey: GLKMYNISNCFKGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activity using 21-mer U5B/U5A duplex oligonucleotides after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.25, ALogP 1.4, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CC(=O)O)c([N+](=O)[O-])c1
InChIKey: SDYWUGSUJBUUFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activity using 21-mer U5B/U5A duplex oligonucleotides after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.2, ALogP 1.32, HBA 4, HBD 2, PSA 109.54, QED 0.47
Compound (SMILES): CCOC(=O)CC(=O)Nc1c(Cl)cccc1Cl
InChIKey: DAUQXSDOHYNQDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3'-processing and strand transfer activity using 21-mer U5B/U5A duplex oligonucleotides after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.12, ALogP 2.89, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CC(=O)NCCN(C)c1cccc(OCCCOc2cccc(N(C)CCNC(C)=O)c2)c1
InChIKey: WIULYJJPCALTGC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human cloned MT1 receptor expressed in mouse NIH-3T3 cell membrane
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 456.59, ALogP 2.68, HBA 6, HBD 2, PSA 83.14, QED 0.43
Compound (SMILES): C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(C)CC(C)CC(C)CC)CC[C@@H]1C
InChIKey: CVLZBOJHINAXHY-VAXWEKKDSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) using HOCl/taurine as substrate assessed as inhibition of taurine chloramine production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.6, ALogP 4.63, HBA 5, HBD 1, PSA 76.13, QED 0.33
Compound (SMILES): C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(O)(CO)CC(C)CC(C)CC)CC[C@@H]1C
InChIKey: CDUXJTBXTOQGFF-GKKXYILRSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) using HOCl/taurine as substrate assessed as inhibition of taurine chloramine production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.6, ALogP 2.72, HBA 7, HBD 3, PSA 116.59, QED 0.26
Compound (SMILES): O=C(O)c1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: RIIFUEBZKPXUJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 371.39, ALogP 3.97, HBA 3, HBD 1, PSA 74.68, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: FDSRUPLKDQKAAX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 399.45, ALogP 4.29, HBA 3, HBD 1, PSA 74.68, QED 0.6
Compound (SMILES): O=C(O)COc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: HGOOOJAHOUQCDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 401.42, ALogP 3.74, HBA 4, HBD 1, PSA 83.91, QED 0.61
Compound (SMILES): O=C(O)CCCOc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: WLHBDCBOQFZHFQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 429.47, ALogP 4.52, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1)C(=O)O
InChIKey: OBNPHXKERYVVBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 427.5, ALogP 4.93, HBA 3, HBD 1, PSA 74.68, QED 0.52
Compound (SMILES): CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)O
InChIKey: ALEJRJSBSGWGCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 443.5, ALogP 4.63, HBA 4, HBD 2, PSA 94.91, QED 0.5
Compound (SMILES): CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O
InChIKey: CYBICBBHMXTCRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 457.53, ALogP 4.93, HBA 4, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
InChIKey: PMFWRAGPLVIDGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 471.55, ALogP 5.32, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
InChIKey: ZPSPDBLGNWMFEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 485.58, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): CCCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
InChIKey: LZBUJINCDZYEQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 499.61, ALogP 6.1, HBA 4, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): CC[C@@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O
InChIKey: CYBICBBHMXTCRI-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.53, ALogP 4.93, HBA 4, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): CC[C@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O
InChIKey: CYBICBBHMXTCRI-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.53, ALogP 4.93, HBA 4, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1
InChIKey: PMFWRAGPLVIDGB-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 471.55, ALogP 5.32, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@@H](CC)C(=O)O)cc1
InChIKey: PMFWRAGPLVIDGB-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.55, ALogP 5.32, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1
InChIKey: ZPSPDBLGNWMFEX-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 485.58, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@@H](CC)C(=O)O)cc1
InChIKey: ZPSPDBLGNWMFEX-JOCHJYFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.58, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCC(=O)O)nc(NCC(=O)O)n2)cc1
InChIKey: CVLMJECCNYASFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.37, ALogP -0.74, HBA 10, HBD 6, PSA 209.52, QED 0.31
Compound (SMILES): COC(=O)CNc1nc(NCC(=O)OC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: AXBFLIXVCSHIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 425.43, ALogP -0.57, HBA 12, HBD 4, PSA 187.52, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCCC(=O)O)nc(NCCC(=O)O)n2)cc1
InChIKey: XJZRUGDMZXEYRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 425.43, ALogP 0.04, HBA 10, HBD 6, PSA 209.52, QED 0.28
Compound (SMILES): CC(Nc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=O)O
InChIKey: NUUXUVVOXGUCCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 1324 nM (pChEMBL 5.880000114440918)
Descriptors: MW 372.79, ALogP 0.8, HBA 8, HBD 4, PSA 160.19, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NC(CO)C(=O)O)n2)cc1
InChIKey: HKJIJKJMKVDJQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.79, ALogP -0.23, HBA 9, HBD 5, PSA 180.42, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCCCO)n2)cc1
InChIKey: ICQYVLLDBMIBQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 372.84, ALogP 1.1, HBA 8, HBD 4, PSA 143.12, QED 0.5
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LQHCPSWRFCMOCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 3472 nM (pChEMBL 5.460000038146973)
Descriptors: MW 460.03
Compound (SMILES): COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UYXJGOBLLZTYKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.45, ALogP -0.7, HBA 12, HBD 4, PSA 187.52, QED 0.34
Compound (SMILES): CC(Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: BOASOEVJTNLJFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 439.45, ALogP -0.1, HBA 10, HBD 6, PSA 209.52, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIKey: KJSXWCOXLUOVPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 386.82, ALogP 0.67, HBA 8, HBD 4, PSA 160.19, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HFBINSKUIZHKGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 3021 nM (pChEMBL 5.519999980926514)
Descriptors: MW 494.92, ALogP 1.3, HBA 10, HBD 6, PSA 200.65, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HJBWOCLFPXFIEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 1549 nM (pChEMBL 5.809999942779541)
Descriptors: MW 508.94, ALogP 1.35, HBA 10, HBD 6, PSA 200.65, QED 0.22
Compound (SMILES): CC(Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: ZQPXYMFJNUCRPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 453.48, ALogP -0.06, HBA 10, HBD 6, PSA 209.52, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(NC(CO)C(=O)O)nc(NC(CO)C(=O)O)n2)cc1
InChIKey: VKDFALPNJNFOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 3704 nM (pChEMBL 5.429999828338623)
Descriptors: MW 485.48, ALogP -2.11, HBA 12, HBD 8, PSA 249.98, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cnccn1)B(O)O
InChIKey: KEYHIYCBPNFJKV-JTQLQIEISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 303.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 294.12
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
InChIKey: YTXSYWAKVMZICI-PVCZSOGJSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Binding affinity to N-terminal His6-sumo-tagged full length Staphylococcus aureus ClpP expressed in Escherichia coli BL2 (DE3) assessed as shifting of melting peak of SaClpP by differential scanning calorimetry analysis
Measurement: EC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 517.13
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(OC)cc3)cc1)CC2.Cl
InChIKey: LVWGLWDYUVKKKI-GAQUOPITSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 563.74, ALogP 4.89, HBA 6, HBD 2, PSA 91.34, QED 0.43
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(O)cc3)cc1)CC2.Cl
InChIKey: QKJISACYTOLKPC-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity against human CCR5 receptor assessed as inhibition of HIV1 gp120-induced cell-cell fusion between viral envolop protein expressing human HEK293 cells to human CD4/CCR5 receptor expressing HOS cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 549.71, ALogP 4.59, HBA 6, HBD 3, PSA 102.34, QED 0.42
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(N)=O)cc3)cc1)CC2.Cl
InChIKey: DMBPLMHLODCLNZ-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 576.74, ALogP 3.98, HBA 6, HBD 3, PSA 125.2, QED 0.39
Compound (SMILES): COc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: MBVBYVCSLLQMCH-FQEVSTJZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 500.55, ALogP 4.55, HBA 7, HBD 1, PSA 90.23, QED 0.4
Compound (SMILES): Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c1C
InChIKey: UVWBRJYHDOMDOP-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 498.58, ALogP 5.16, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: KDPLBZNGSXAWIX-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 498.58, ALogP 5.16, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2cc(F)ccc21
InChIKey: NWROVNNECRYPKB-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 502.54, ALogP 4.99, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: ZTQFWIHDGMZBBP-IBGZPJMESA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.96, ALogP 5.33, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIKey: BFWADSJIODONAN-IBGZPJMESA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 506.51, ALogP 4.82, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: CWWPWPJCOKXXSE-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.54, ALogP 4.99, HBA 6, HBD 1, PSA 81, QED 0.4
Compound (SMILES): COc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: OEQZRFMZVOYSAY-FQEVSTJZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 518.54, ALogP 4.69, HBA 7, HBD 1, PSA 90.23, QED 0.38
Compound (SMILES): Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)c1C
InChIKey: HWGMVBBAYYCZTO-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 516.57, ALogP 5.3, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3cc(F)ccc32)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: WADCAGDHUSSNBY-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 516.57, ALogP 5.3, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: LHONMOULGYVETO-HXUWFJFHSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 471.51, ALogP 4.79, HBA 6, HBD 1, PSA 86.99, QED 0.44
Compound (SMILES): Cc1cc(OC[C@@H]2COc3ccccc32)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: KNTITMXOUMRIPL-LJQANCHMSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 455.51, ALogP 5.13, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): Cc1cc(OC[C@@H]2Cc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: JEORYEVIWMUWRC-NRFANRHFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.51, ALogP 4.96, HBA 5, HBD 1, PSA 77.76, QED 0.44
Compound (SMILES): Cc1cc(OCC2Oc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: ZTMYNGIJGRJYSF-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.48, ALogP 4.75, HBA 6, HBD 1, PSA 86.99, QED 0.45
Compound (SMILES): Cc1cc(OCC2Cc3ccccc3N2C)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: OMSPXIRBZDJEKN-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 5.01, HBA 5, HBD 1, PSA 71.77, QED 0.43
Compound (SMILES): CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-JOCHJYFZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]-PGE2 from mouse EP1 receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38