lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(F)cc(F)c1OCc1ccc(F)c(C(=O)N2CCNCC2)c1
InChIKey: FLKPINQSXBRFRF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.37, ALogP 1.83, HBA 4, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): NC(=O)c1c(F)ccc(F)c1OCc1ccc(F)c(C(=O)N2CCNCC2)c1
InChIKey: ADLUIRCSIARXRQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.37, ALogP 1.83, HBA 4, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): NC(=O)c1cc(F)ccc1OCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
InChIKey: GHUMCLKYJNJQFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.5, ALogP 3.12, HBA 4, HBD 1, PSA 92.94, QED 0.7
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccc(F)cc3C(N)=O)ccc2F)CC1
InChIKey: MOLVTDCKWKCXOQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 523.54, ALogP 3.39, HBA 5, HBD 1, PSA 102.17, QED 0.49
Compound (SMILES): CCCNC(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: QRVIOJXPEZLSOL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 246.31, ALogP 1.72, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): CC(C)NC(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: XPSRYZVEQZZVLT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 246.31, ALogP 1.72, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): CC(NCC1CC1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: HIHAJFWZTHNQSU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 258.32, ALogP 1.72, HBA 3, HBD 3, PSA 83.8, QED 0.76
Compound (SMILES): CC(NC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: RQKPNSJVJWVWRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 272.35, ALogP 2.25, HBA 3, HBD 3, PSA 83.8, QED 0.8
Compound (SMILES): CC(NC1CCCCC1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: FDVYKESEUOSJQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 286.38, ALogP 2.65, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): CCN(CC)C(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: LBTIXOVIJCYPRV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 260.34, ALogP 2.06, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CC(NCCc1ccccc1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: XXZQDOTXLCKCGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 308.38, ALogP 2.56, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QXYCGXSMYIGPMK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.47
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCCN(Cc2ccc(C(=O)O)cc2)CC1
InChIKey: SCUPHOKPNXPNLB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.6, ALogP 5.1, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C1CCCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: SZLOJPBRQXHOLB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 487.6, ALogP 5.1, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)CC1CCCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JIPOFIWAMSCXGA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.6, ALogP 5.1, HBA 5, HBD 2, PSA 82.11, QED 0.41
Compound (SMILES): Cl.N#Cc1ccc([C@H]2CCCc3cncn32)cc1
InChIKey: UKCVAQGKEOJTSR-PFEQFJNWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): Cn1nnc2ccc([C@@H](c3ccc(Cl)cc3)n3cncn3)cc21
InChIKey: XLMPPFTZALNBFS-MRXNPFEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 324.78, ALogP 2.85, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1=C(O)C(=O)N2CCCCC12
InChIKey: NHCFEOHLENNJPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 304.32, ALogP 1.65, HBA 3, HBD 2, PSA 69.64, QED 0.89
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1ccccc1C
InChIKey: RDNBSCGXQIOVJZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 414.59, ALogP 6.7, HBA 3, HBD 0, PSA 25.36, QED 0.45
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cc(Cl)ccc1C
InChIKey: DBCGZDRTPLJVQO-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 449.04, ALogP 7.36, HBA 3, HBD 0, PSA 25.36, QED 0.39
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(Cc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: UOCNLBMTDJNNOQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 5.46, HBA 3, HBD 1, PSA 54.66, QED 0.33
Compound (SMILES): Cc1ccccc1N/C(=C/[N+](=O)[O-])N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: MQRFQLUMZYQACM-BWAHOGKJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 491.98, ALogP 5.73, HBA 5, HBD 2, PSA 90.75, QED 0.34
Compound (SMILES): Cc1ccccc1N/C(=N/C(N)=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RZWJRHSLQGOBCM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 491, ALogP 5.09, HBA 2, HBD 3, PSA 103.06, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: ODLNQTRNCUEWGN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 448.95, ALogP 5.77, HBA 2, HBD 2, PSA 64.68, QED 0.53
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1cc(CC(C)C)ccc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: ZTTAJAGIRDBSCK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.65, ALogP 5.25, HBA 5, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(Cc2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: MGJMQSQHIIDSGP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.67, ALogP 5.64, HBA 5, HBD 1, PSA 92.78, QED 0.33
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1cc(Cc2ccccc2)ccc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: LFUYQWOQSKHFHV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 522.67, ALogP 5.64, HBA 5, HBD 1, PSA 92.78, QED 0.33
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: GGNLYTMMLGWDCJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.54, ALogP 4.05, HBA 5, HBD 1, PSA 92.78, QED 0.6
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)c2nc3ccccc3[nH]2)cn1
InChIKey: QSXOQPAIEYOFMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.36, ALogP 3.71, HBA 5, HBD 2, PSA 92.79, QED 0.59
Compound (SMILES): Cc1ncccc1Oc1ccc(NS(=O)(=O)c2coc3ccccc23)cn1
InChIKey: YNMHXEXSPRJVOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 381.41, ALogP 4.12, HBA 6, HBD 1, PSA 94.32, QED 0.56
Compound (SMILES): Cc1ncccc1Oc1ccc(NS(=O)(=O)c2csc3ccccc23)cn1
InChIKey: YHSNGKVPOMLPRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.48, ALogP 4.59, HBA 6, HBD 1, PSA 81.18, QED 0.53
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)c2cn(C)c3ccccc23)cn1
InChIKey: ACKANGRKJDCYAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.4, ALogP 4.32, HBA 5, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): Cc1ncccc1Oc1ccc(N(C)C(=O)c2c[nH]c3ccccc23)cn1
InChIKey: WPBVWDCLPYQGLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 9441 nM (pChEMBL 5.03000020980835)
Descriptors: MW 358.4, ALogP 4.34, HBA 4, HBD 1, PSA 71.11, QED 0.59
Compound (SMILES): CC(CCN)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: MKNKKIXKJWXBHM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 232.29, ALogP 1.11, HBA 3, HBD 3, PSA 97.79, QED 0.74
Compound (SMILES): CC(CCNC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: NPMJSVQNMVYLOG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 300.41, ALogP 2.69, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): CC(NS(=O)(=O)N(C)C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: RYLVEYRGUVPSIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 311.37, ALogP 0.12, HBA 4, HBD 3, PSA 121.18, QED 0.73
Compound (SMILES): CC(C)(N)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: PUFLZOQOLMEQIG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 218.26, ALogP 0.86, HBA 3, HBD 3, PSA 97.79, QED 0.7
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3(N)CC3)nc12
InChIKey: CTAXYWYGXVJMON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 216.24, ALogP 0.61, HBA 3, HBD 3, PSA 97.79, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3(N)CCC3)nc12
InChIKey: LFVDZBQAIKNCKU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 230.27, ALogP 1, HBA 3, HBD 3, PSA 97.79, QED 0.72
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3(N)CCCCC3)nc12
InChIKey: XQLANIOEMRZELR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 258.32, ALogP 1.78, HBA 3, HBD 3, PSA 97.79, QED 0.77
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@@H]1CCCN1Cc1ccc(C(=O)O)cc1
InChIKey: QVRUIJIYOGIFFN-DEOSSOPVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@H]1CCCN1Cc1ccc(C(=O)O)cc1
InChIKey: QVRUIJIYOGIFFN-XMMPIXPASA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)CC1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: FUUFTTHBAIVYFY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: RBIXVHPHNGXTCI-QJTYZATASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of human bradykinin B2 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1282.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SLZIZIJTGAYEKK-CIJSCKBQSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of radiolabeled galanin from human galanin 2 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 3210.57
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cc(-c2ccccc2)ccc1C
InChIKey: TXGBDGSJDNPZIL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.69, ALogP 8.37, HBA 3, HBD 0, PSA 25.36, QED 0.26
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cc(C)ccc1C
InChIKey: OCBXNASIFNRGMJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.62, ALogP 7.01, HBA 3, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cc(OC)ccc1C
InChIKey: DOKDYONJNNVZHC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 444.62, ALogP 6.71, HBA 4, HBD 0, PSA 34.59, QED 0.41
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1ccc(OC)cc1C
InChIKey: JPGZXIYEXVGIKX-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.62, ALogP 6.71, HBA 4, HBD 0, PSA 34.59, QED 0.41
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1C(C)C
InChIKey: FPQLRGSUYCOCNM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 438.96, ALogP 4.77, HBA 3, HBD 2, PSA 83.76, QED 0.41
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(C(C)C)C1
InChIKey: XWHYSVNUMRPMMH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 438.96, ALogP 4.77, HBA 3, HBD 2, PSA 83.76, QED 0.41
Compound (SMILES): CC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: ZWTTYGJNAJEPDE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.98, ALogP 5.01, HBA 4, HBD 2, PSA 96.65, QED 0.32
Compound (SMILES): CC(C)C1CN(/C(=N/C#N)Nc2cccc3ncccc23)CCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: YWEXTAVBYSAJMD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 475.98, ALogP 5.01, HBA 4, HBD 2, PSA 96.65, QED 0.32
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: OHQUEUHAIWTTOF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.64, ALogP 5.72, HBA 5, HBD 1, PSA 92.78, QED 0.35
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: ZQEAVBRMRDLGRO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 524.64, ALogP 5.84, HBA 6, HBD 1, PSA 102.01, QED 0.32
Compound (SMILES): Cc1ncccc1Oc1ccc(N(C)C(=O)c2cn(C)c3ccccc23)cn1
InChIKey: JMWLXQZFTDZDLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 6369 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.43, ALogP 4.35, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: ICOOFOPJNLACRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: BOLGHGNEFZUVST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 374.4, ALogP 4.32, HBA 5, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): Cc1ccc2c(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c[nH]c2c1
InChIKey: IVCPUOLRERPDSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)c2c[nH]c3c(C)cccc23)cn1
InChIKey: USPGIWKYYNKFNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](C)(c4ccc(F)cc4F)O3)cc2)CC1
InChIKey: VVAHJSXAXRVBPR-NZQKXSOJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 432.47, ALogP 3.3, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCSCC2)c([N+](=O)[O-])c1)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: TUYNZLREPSCMCV-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of 5-carboxyfluorescein-labeled Flu-Bak-BH3 peptide binding to Bcl-w by fluorescence polarization assay
Measurement: Ki = 12950 nM (pChEMBL 4.889999866485596)
Descriptors: MW 490.59, ALogP 4.53, HBA 6, HBD 1, PSA 95.79, QED 0.39
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3(N)CCc4ccccc4C3)nc12
InChIKey: KFCGQVDSANSMGG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 306.37, ALogP 2, HBA 3, HBD 3, PSA 97.79, QED 0.68
Compound (SMILES): NC(=O)c1cccc2[nH]c(C3(N)Cc4ccccc4C3)nc12
InChIKey: JIUQWKGCJFCNCT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 292.34, ALogP 1.61, HBA 3, HBD 3, PSA 97.79, QED 0.67
Compound (SMILES): CCCNC(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: XYBZQRLHBMBCTQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): CC(C)NC(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: YAYSHFPAEPFXLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 260.34, ALogP 1.89, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): CC(C)(NCC1CC1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: SEZPYWOGJTVXTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 272.35, ALogP 1.9, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): CC(C)(NC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: POHXYUMXWOBJKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 286.38, ALogP 2.43, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2)C1
InChIKey: HOCMQHWZEDLVLB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.55, ALogP 4.32, HBA 5, HBD 2, PSA 82.11, QED 0.5
Compound (SMILES): C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]1O
InChIKey: QMUUEKFPLKGIMK-NVIHGZOMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX binding to adenosine A1 receptors of bovine cortical membranes
Measurement: Ki = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl.Cl.Cl.Cl
InChIKey: CDKGGOUDHGSFAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): O=C(O)c1ccc(CN2CCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: FIPAIBNDQHRTCO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.54, ALogP 5.91, HBA 6, HBD 2, PSA 87.83, QED 0.33
Compound (SMILES): CN(CCCNc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)Cc1ccc(C(=O)O)cc1
InChIKey: VWJWYYZOARKALB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.53, ALogP 5.77, HBA 6, HBD 2, PSA 87.83, QED 0.28
Compound (SMILES): CN(CCNc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)Cc1ccc(C(=O)O)cc1
InChIKey: LHEHUKYYTOVVDI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.5, ALogP 5.38, HBA 6, HBD 2, PSA 87.83, QED 0.34
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O
InChIKey: INTXPLVFGPOGKD-RGVLZGJSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.23, ALogP 4.01, HBA 4, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cc(OC)ccc1OC
InChIKey: UJBUFRAPYKPGDO-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 460.62, ALogP 6.41, HBA 5, HBD 0, PSA 43.82, QED 0.39
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N(C)c1cc(OC)ccc1Cl
InChIKey: OCFYSUBUVGRBOV-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 465.04, ALogP 7.06, HBA 4, HBD 0, PSA 34.59, QED 0.37
Compound (SMILES): COc1ccc(C)c(N(C)C2CCCc3nc(-c4c(C)cccc4C)cc(OC)c32)c1
InChIKey: NQEQEBYWTDYCLN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 416.57, ALogP 6.2, HBA 4, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): COc1cccc(N(C)C2CCCc3nc(-c4c(C)cccc4C)cc(OC)c32)c1C
InChIKey: HFJAMWJPXYAPQB-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.57, ALogP 6.2, HBA 4, HBD 0, PSA 34.59, QED 0.5
Compound (SMILES): CC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2[nH]ccc12
InChIKey: AIVGDFICOSXLFZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 463.97, ALogP 4.94, HBA 3, HBD 3, PSA 99.55, QED 0.29
Compound (SMILES): N#C/N=C(\Nc1cccc2[nH]ccc12)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: NFQWPNWYKUIYEV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.99, ALogP 5.66, HBA 3, HBD 3, PSA 99.55, QED 0.19
Compound (SMILES): CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/C#N)Nc1cccc2[nH]ncc12
InChIKey: ISGSONXJUSQMEI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.51, ALogP 3.83, HBA 4, HBD 3, PSA 112.44, QED 0.32
Compound (SMILES): CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/C#N)Nc1cccc2occc12
InChIKey: SFZVHHKYWQIXCD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.5, ALogP 4.7, HBA 4, HBD 2, PSA 96.9, QED 0.34
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: YHODYDUROZNEBI-VNDHCKRVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(F)c1
InChIKey: NWHZLDQPCBMVMD-LADRPBIPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: HOVWFESTSSWCQZ-VHWJNRFISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2cncnc2)nc1)c1c[nH]c2ccccc12
InChIKey: XFYOHIZGHFRUFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 331.34, ALogP 3.4, HBA 5, HBD 2, PSA 92.79, QED 0.6
Compound (SMILES): O=C(Nc1ccc(OCc2ccccn2)nc1)c1c[nH]c2ccccc12
InChIKey: UWUOMRXMLVBUOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 344.37, ALogP 3.79, HBA 4, HBD 2, PSA 79.9, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(NC(=O)c3c[nH]c4ccccc34)cn2)cn1
InChIKey: HWRZBKAPVVWFKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 2253 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.37, ALogP 4.31, HBA 4, HBD 2, PSA 79.9, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2Cl)nc1)c1c[nH]c2ccccc12
InChIKey: SMRGPXRMTZVWME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.79, ALogP 4.66, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)nc1)c1c[nH]c2ccccc12
InChIKey: BVEOZKOLIKNPKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 330.35, ALogP 4, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): CN(CC(=O)Nc1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XQUKOEMEWVXVDO-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of 5-carboxyfluorescein-labeled Flu-Bak-BH3 peptide binding to Bcl-w by fluorescence polarization assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 472.55, ALogP 4.96, HBA 5, HBD 1, PSA 95.79, QED 0.39
Compound (SMILES): CN(CC(=O)Nc1ccc(NC23CC4CC(CC(C4)C2)C3)c([N+](=O)[O-])c1)C(=O)c1ccc(-c2ccccc2)cc1
InChIKey: AOFRQEULWOEANT-UHFFFAOYSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of 5-carboxyfluorescein-labeled Flu-Bak-BH3 peptide binding to Bcl-w by fluorescence polarization assay
Measurement: Ki = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 538.65, ALogP 6.35, HBA 5, HBD 2, PSA 104.58, QED 0.26
Compound (SMILES): O=S(=O)(c1ccccc1)n1c2c(c3ccccc31)CCNCC2
InChIKey: LWYVAYPBZCRQDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 326.42, ALogP 2.57, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)n1c2c(c3ccccc31)CCNCC2
InChIKey: NAZUOOFOETYUOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from cloned human 5HT6 receptor expressed in HeLa cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.41, ALogP 2.71, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC(C)(NCCc1ccccc1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: GZKVRDGDEALMRH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 322.41, ALogP 2.73, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): CCNC(=O)NC(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: FNKQTDRFQXUIRH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 289.34, ALogP 1.22, HBA 3, HBD 4, PSA 112.9, QED 0.68
Compound (SMILES): CNC(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: BLFXWOOHLAQKGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 232.29, ALogP 1.12, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN(C)C(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: VEJUKQSFQCPCBW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 246.31, ALogP 1.46, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CN(C1CCC1)C(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: YFOLFXVCGRQQMD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 286.38, ALogP 2.38, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CN(CC1CCOC1)C(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: VTFZXCNGPJFHHA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 316.41, ALogP 1.87, HBA 4, HBD 2, PSA 84.24, QED 0.88
Compound (SMILES): CC(C)(c1nc2c(C(N)=O)cccc2[nH]1)N1CCCC1
InChIKey: MVQMCGAJDMVGJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 272.35, ALogP 1.99, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): Cn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21
InChIKey: KCTNJALTDRHVIE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 252.27, ALogP 1.69, HBA 4, HBD 0, PSA 44, QED 0.66
Compound (SMILES): CCn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21
InChIKey: WOJCZZPRSSKRJC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 266.3, ALogP 2.17, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): CCCn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21
InChIKey: HDWMSIFMWUKWBC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor expressed in CHO cells assessed as inhibition of progesterone-induced luciferase activity by reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 280.33, ALogP 2.56, HBA 4, HBD 0, PSA 44, QED 0.74
Compound (SMILES): O=C(O)c1ccc(CCN2CCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: OYJBSECNVBWQIE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.57, ALogP 5.95, HBA 6, HBD 2, PSA 87.83, QED 0.3
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CNc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: BEJATXPLZDOOAA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 483.57, ALogP 6.16, HBA 6, HBD 2, PSA 87.83, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CNC2CCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: ZBVWVLFEKWYQPW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 483.57, ALogP 6.35, HBA 6, HBD 3, PSA 96.62, QED 0.26
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C1CCC(Nc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)CC1
InChIKey: ZTTHFDJSFRRZLL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 497.6, ALogP 6.69, HBA 6, HBD 2, PSA 87.83, QED 0.27
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)N/N=C/c1ccccc1O
InChIKey: IMOZBXHHKQONOA-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): COc1cc(-c2c(C)cccc2C)nc2c1C(N(C)c1c(C)cccc1C)CCC2
InChIKey: RSGJNMHEDWRJJK-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.57, ALogP 6.5, HBA 3, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C
InChIKey: ZNEYMKBUYJEGSJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 400.57, ALogP 6.68, HBA 3, HBD 1, PSA 34.15, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cccc(OC)c1
InChIKey: SFCUYXXFEDZGAP-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 416.57, ALogP 6.38, HBA 4, HBD 1, PSA 43.38, QED 0.49
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(Cl)ccc1C
InChIKey: FJSNFSDCNQDNOE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.01, ALogP 7.33, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): CN(C)Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: UVEQLXUXABFFME-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 516.05, ALogP 5.24, HBA 4, HBD 2, PSA 87, QED 0.28
Compound (SMILES): Cn1cnc2c(N/C(=N\C#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)C(c4ccccc4)C3)cccc21
InChIKey: MCCCVNBJMOCZKM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 513.01, ALogP 5.07, HBA 5, HBD 2, PSA 101.58, QED 0.23
Compound (SMILES): N#C/N=C(\Nc1cccnc1)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: LRZLOTKXZHSDAY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 459.94, ALogP 4.57, HBA 4, HBD 2, PSA 96.65, QED 0.34
Compound (SMILES): CC(C)C1CN(C(=O)Nc2cccc(F)c2)CCN1/C(=N/C#N)Nc1cccc2c1CCCN2
InChIKey: LKAJXMILMHVOJW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.56, ALogP 4.31, HBA 4, HBD 3, PSA 95.79, QED 0.36
Compound (SMILES): N#Cc1c(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: DMEMEVKGKFAOHJ-KHCSQCDSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(Cl)c1
InChIKey: YJMLPSBGVRXCPM-LADRPBIPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1Cl
InChIKey: XQCDOEXVSJZTAR-VHWJNRFISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(C(F)(F)F)c1
InChIKey: WBCJLZYNWBZUOD-LADRPBIPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)nc1)c1c[nH]c2ccccc12
InChIKey: KBQZTNRCKHEJQM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 329.36, ALogP 4.61, HBA 3, HBD 2, PSA 67.01, QED 0.57