lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: MUFMZCVIZNOACI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.48, ALogP 7.22, HBA 3, HBD 1, PSA 42.23, QED 0.2
Compound (SMILES): O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC1CCCCC1
InChIKey: TZZTZBGSLYSHGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 457.41, ALogP 6.05, HBA 3, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2ccccc21
InChIKey: ZVLMEBRSAAPUQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 251.33, ALogP 3.95, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: XCIZWKVVZYEZHT-QUNVUJPXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 4910 nM (pChEMBL 5.309000015258789)
Descriptors: MW 454.56, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CCCCN1C[C@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: ACTXFRVOVCDZTE-CRWYYUFWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.66
Compound (SMILES): CC(C)N1CCCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: QTONZRQJLGKQRC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.48, ALogP 3.92, HBA 3, HBD 2, PSA 75.01, QED 0.74
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN4)cc3F)nc12
InChIKey: AHIVQGOUBLVTCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1
InChIKey: WHSOLWOTCHFFBK-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of SGLT1 (unknown origin)
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.55, ALogP 2.22, HBA 7, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C)ccc21
InChIKey: NWMRKJJLGPOYJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 265.36, ALogP 4.26, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: ZQSNZROOZBSWNB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 294.27, ALogP 2.15, HBA 8, HBD 1, PSA 104.36, QED 0.62
Compound (SMILES): CSc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: APSHQFCMMKRIFB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 248.27, ALogP 1.08, HBA 8, HBD 1, PSA 95.13, QED 0.68
Compound (SMILES): CN(C)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: NKEUCELRWWKAGP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 245.25, ALogP 0.43, HBA 8, HBD 1, PSA 98.37, QED 0.7
Compound (SMILES): CSc1nc(NC(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: YBQYCFLVEKFGGT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.5, ALogP 4.27, HBA 8, HBD 1, PSA 98.21, QED 0.39
Compound (SMILES): CSc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: OCMKXBYNWNGRGY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.41, ALogP 2.68, HBA 8, HBD 1, PSA 98.21, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(SC)nc3nc(-c4ccco4)nn23)cc1
InChIKey: HAHUTUCPPSBANJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 396.43, ALogP 2.69, HBA 9, HBD 1, PSA 107.44, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2ncnc3sc(-c4ccncc4)cc23)c1)c1cccc(C(F)(F)F)c1
InChIKey: CXIYVOOQCNGGIB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.48, ALogP 6.69, HBA 5, HBD 1, PSA 67.77, QED 0.31
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CCC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: FTOGLQXKLWNGLW-VHNNBIRDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 468.59, ALogP 4.53, HBA 3, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CCOCC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: QHXVYERZGJLRLF-OJLMCXTGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 498.61, ALogP 4.16, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12
InChIKey: AHIVQGOUBLVTCB-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCCN4)cc3F)nc12
InChIKey: LGVIXHMVSRYWJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.39, ALogP 3.28, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccc(Cl)cc23)Oc2cc(O)cc(O)c21
InChIKey: XVRBIFJEWVZYBQ-CQPUUCJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 327.72, ALogP 3.85, HBA 4, HBD 3, PSA 82.55, QED 0.59
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccc(Br)cc23)Oc2cc(O)cc(O)c21
InChIKey: JXORKGIIJMDFEJ-CQPUUCJISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 372.17, ALogP 3.96, HBA 4, HBD 3, PSA 82.55, QED 0.57
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(CC)ccc21
InChIKey: QWKLZIALZQJOSN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 279.38, ALogP 4.52, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(C)C)ccc21
InChIKey: NHAQARSWGHBJSH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 293.41, ALogP 5.08, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(CO)ccc21
InChIKey: UULXHXIRZISPDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.36, ALogP 3.45, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CCCCCC(=O)Nc1nc(SC)nc2nc(-c3ccco3)nn12
InChIKey: HWWAJIDHSOUPND-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.42, ALogP 3.02, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): CSc1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: AIUWWXNDBNYFMD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 367.39, ALogP 3.15, HBA 8, HBD 2, PSA 110.24, QED 0.53
Compound (SMILES): CSc1nc(NC(=O)Nc2ccc(C)cc2)n2nc(-c3ccco3)nc2n1
InChIKey: LTFBMYBJINEUDT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 381.42, ALogP 3.45, HBA 8, HBD 2, PSA 110.24, QED 0.52
Compound (SMILES): O=C(Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: IXVJBXQKRKEKDC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 488.51, ALogP 5.34, HBA 8, HBD 1, PSA 107.44, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: FMUCBLVTUKPMAE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.41, ALogP 3.75, HBA 8, HBD 1, PSA 107.44, QED 0.45
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ccccc3c2)n1)c1cccc2ccccc12
InChIKey: FHLFDNGKWOUAFE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.97, ALogP 7.1, HBA 5, HBD 2, PSA 75.11, QED 0.16
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3ccccn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: CSQOOKHGXFRBEQ-MHMLHYMTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 491.58, ALogP 4.58, HBA 4, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnc3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: JYOPFNFGXYLUHA-OJLMCXTGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human recombinant MC1 receptor expressed in HEK293 cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 8220 nM (pChEMBL 5.085000038146973)
Descriptors: MW 491.58, ALogP 4.58, HBA 4, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: SPVBIVLOVRDUPG-HCCOPHJMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: SCVIEONTACSLJA-DBJGKHSESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor beta after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): NC(=O)c1cccc2nc(-c3ccc([C@@H]4CCCCN4)cc3F)[nH]c12
InChIKey: LGVIXHMVSRYWJL-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 by top count scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 338.39, ALogP 3.28, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIKey: VTGCEJAFMCDJOI-XRVIQIRUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.3, ALogP 3.2, HBA 5, HBD 3, PSA 91.78, QED 0.63
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1/C=C1\Oc2cc(O)cc(O)c2C1=O
InChIKey: VICGFJBKQKFBTD-APSNUPSMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 386.2, ALogP 4.27, HBA 4, HBD 3, PSA 82.55, QED 0.55
Compound (SMILES): COc1ccc2[nH]c(C)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIKey: XMUQISMCKNWEHC-IUXPMGMMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 337.33, ALogP 3.51, HBA 5, HBD 3, PSA 91.78, QED 0.62
Compound (SMILES): CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3O)C[C@@]2(SC)C(=O)N1C
InChIKey: OVBAGMZLGLXSBN-UOVKNHIHSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of HMT-G9a using S-adenosylmethionine and biotinylated H3 peptide after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.47, ALogP 0.03, HBA 6, HBD 2, PSA 81.08, QED 0.74
Compound (SMILES): CS[C@]1(CO)C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(SC)C(=O)N1C
InChIKey: VXWHYQLJXLMKDT-WRFANHODSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by spectrofluorimetry
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 398.51, ALogP 0.6, HBA 7, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C)ccc21
InChIKey: ZSNPVTVSKMYBCK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 307.44, ALogP 5.25, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: PSVHAWJNCNBNAP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 442.44, ALogP 3.76, HBA 9, HBD 1, PSA 116.67, QED 0.4
Compound (SMILES): CCCCCC(=O)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: VBPFFNMUFRTXON-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.42, ALogP 4.09, HBA 8, HBD 1, PSA 107.44, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: OAANTUPREZEYHE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.4, ALogP 4.22, HBA 8, HBD 2, PSA 119.47, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: FJVKRIRXGLYLBO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 427.42, ALogP 4.52, HBA 8, HBD 2, PSA 119.47, QED 0.42
Compound (SMILES): CC(C)c1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1
InChIKey: GSSLNYXQADSUHX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 463.99, ALogP 7.07, HBA 5, HBD 2, PSA 75.11, QED 0.17
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3cccnn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccn1
InChIKey: VAGCPIHLOMMMDJ-SYRFRKFLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 493.56, ALogP 3.37, HBA 6, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): O=C1/C(=C/c2c(-c3ccccc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: FDZLVAKABOAMEY-NDENLUEZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1034 nM (pChEMBL 5.989999771118164)
Descriptors: MW 369.38, ALogP 4.86, HBA 4, HBD 3, PSA 82.55, QED 0.44
Compound (SMILES): O=C1/C(=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: AWXJLJWNLJMSCN-JAIQZWGSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 403.82, ALogP 5.52, HBA 4, HBD 3, PSA 82.55, QED 0.38
Compound (SMILES): CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3
InChIKey: PZPPOCZWRGNKIR-PNVYSBBASA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of human NSD2 overexpressed in Escherichia coli BL21(DE3) using nucleosome as substrate by SPA analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 696.86, ALogP 1.33, HBA 12, HBD 4, PSA 145.76, QED 0.34
Compound (SMILES): CN(C)c1nc(NC(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: SBBSNIXRGIGYMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.48, ALogP 3.62, HBA 8, HBD 1, PSA 101.45, QED 0.43
Compound (SMILES): CN(C)c1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: VDIYQIPVQPUZME-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.38, ALogP 2.03, HBA 8, HBD 1, PSA 101.45, QED 0.58
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1
InChIKey: JLFPCGNSVPGCPV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.41, ALogP 2.04, HBA 9, HBD 1, PSA 110.68, QED 0.53
Compound (SMILES): CCCCCC(=O)Nc1nc(N(C)C)nc2nc(-c3ccco3)nn12
InChIKey: MXGNPZRQEUOQFW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2.36, HBA 8, HBD 1, PSA 101.45, QED 0.66
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: RESVNXVNOWGHOF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.37, ALogP 2.49, HBA 8, HBD 2, PSA 113.48, QED 0.57
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2cccc(Cl)c2)n1)c1cccc2ccccc12
InChIKey: HVMQERGLUKDWRN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
Measurement: EC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 456.35, ALogP 6.6, HBA 5, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc(Cl)cc2)n1)c1cccc2ccccc12
InChIKey: ZURVSPQUXUYAKK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.35, ALogP 6.6, HBA 5, HBD 2, PSA 75.11, QED 0.19
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3ccncn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: XTMJGCFAFCZMPD-HCCOPHJMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(c3ncccn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: WAAMCZYAPJAPAO-HCCOPHJMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human recombinant MC3 receptor expressed in CHO cells assessed as cAMP accumulation by enzyme fragment complementation assay
Measurement: EC50 > 26700 nM (pChEMBL 4.572999954223633)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
InChIKey: ASOADIZOVZTJSR-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 413.17, ALogP 3.28, HBA 8, HBD 2, PSA 149.46, QED 0.17
Compound (SMILES): O=S(=O)(NCB(O)O)c1cc2c(Cl)ccc(Cl)c2s1
InChIKey: ZRZPQNCNBISJFG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter colacae P99 Beta-lactamase
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.02
Compound (SMILES): O=C(CC(=O)C(F)(F)F)c1cccnc1
InChIKey: MXVYPMBHALRMDU-UHFFFAOYSA-N
Target: Multifunctional procollagen lysine hydroxylase and glycosyltransferase LH3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60568
Assay: Inhibition of human recombinant LH3 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 217.15, ALogP 1.79, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): O=C1/C(=C/c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: TYADEPBNPOAIRO-OYKKKHCWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.44, ALogP 6.02, HBA 4, HBD 3, PSA 82.55, QED 0.31
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIKey: KZFJGEOZCGZDAA-MTJSOVHGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 399.4, ALogP 4.87, HBA 5, HBD 3, PSA 91.78, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(-c3cccnc3)c(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIKey: WXXQJPCZRLPSPS-JMIUGGIZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.39, ALogP 4.27, HBA 6, HBD 3, PSA 104.67, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2C
InChIKey: HQFOXSYINFPGCB-ZWSORDCHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 337.33, ALogP 3.21, HBA 6, HBD 2, PSA 80.92, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
InChIKey: ZBNARPCCDMHDDV-HVMBLDELSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1
InChIKey: QPLYILIGJGWUDW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.4, ALogP 2.8, HBA 8, HBD 2, PSA 113.48, QED 0.56
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(NCCCc2ccccc2)n1)c1cccc2ccccc12
InChIKey: MTEBXMPXGZSGGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 463.99, ALogP 6.25, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1)c1cccc2ccccc12
InChIKey: VNPBXBNWSYMQTB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma LBD expressed in african green monkey Cos7 cells co-transfected with fused GAL4-DBD after 14 hrs by Dual-Glo Luciferase reporter gene assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 461.97, ALogP 6.43, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2C
InChIKey: VNPYFCSEKVNGCJ-NVMNQCDNSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 351.36, ALogP 3.52, HBA 6, HBD 2, PSA 80.92, QED 0.69
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCN1CCN(CCCO)CC1
InChIKey: LKJWRWGSGQGEJA-MXAYSNPKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 493.56, ALogP 2.68, HBA 9, HBD 3, PSA 107.63, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN(C)C
InChIKey: VKRBDQQFCUECCR-MTJSOVHGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 408.45, ALogP 3.55, HBA 7, HBD 2, PSA 84.16, QED 0.63
Compound (SMILES): Cc1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1C
InChIKey: UEQNACZGOCKYJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 449.96, ALogP 6.56, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)Nc3ccccc3)cc2)n1
InChIKey: CZVVMRNEBRFYTL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human Aurora A
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.49, ALogP 5.76, HBA 4, HBD 3, PSA 87.63, QED 0.34
Compound (SMILES): CCn1cc(-c2ccnc3[nH]c(-c4cccc(CN(C)C)c4)cc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: QTBWCSQGBMPECM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Single-Cycle Kinetic parameter establishment of 8 compounds to gain n=3
Measurement: Kd = 12.96 nM (pChEMBL 7.889999866485596)
Descriptors: MW 507.64, ALogP 5.94, HBA 5, HBD 2, PSA 82.08, QED 0.29
Compound (SMILES): c1cc(-c2cn[nH]c2)c2cc[nH]c2n1
InChIKey: FATFDRYYCYZBQB-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 184.2, ALogP 1.95, HBA 2, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc3[nH]ccc23)cn1
InChIKey: IMQVBCRZLIQNPG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 198.23, ALogP 1.96, HBA 3, HBD 1, PSA 46.5, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCOCC1
InChIKey: NWKUBQMZZLURDS-UCQKPKSFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 450.49, ALogP 3.32, HBA 8, HBD 2, PSA 93.39, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCN(C)CC1
InChIKey: UOLWAWYOIVYEAT-IWIPYMOSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.53, ALogP 3.23, HBA 8, HBD 2, PSA 87.4, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCN1CCN(CCCO)CC1
InChIKey: OSMLKVXABIPDHD-ONUIUJJFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.59, ALogP 2.99, HBA 9, HBD 3, PSA 107.63, QED 0.4
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN(C)C
InChIKey: PDXVQHBVPYDVOW-NKVSQWTQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.45, ALogP 3.63, HBA 7, HBD 2, PSA 84.16, QED 0.61
Compound (SMILES): C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(C(=O)CCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: KNLPKQCGTFMRRN-VWLOTQADSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed in HEK293T cells after 60 mins by scintillation counting
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 482.47, ALogP 3.93, HBA 5, HBD 4, PSA 138.95, QED 0.25
Compound (SMILES): FC(F)(F)c1ccc(Nc2ccnc3nc(-c4ncccc4C(F)(F)F)ccc23)nc1
InChIKey: ZDSWMSRFTNIEJV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at Sprague-Dawley rat dorsal root ganglion TRPV1 assessed as inhibition of pH (5.0 to 5.5)-induced receptor activation
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2ccc(NC(=O)N(C)C)cc2)n1
InChIKey: HQTDBFXCCUUCFU-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 374.45, ALogP 4.21, HBA 4, HBD 2, PSA 78.84, QED 0.56
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)c1
InChIKey: MENIKIFJGYYVNI-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)ccnc3[nH]2)cc1
InChIKey: WVYZESHCWKLDBS-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 331.42, ALogP 3.69, HBA 4, HBD 1, PSA 49.74, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)cc1
InChIKey: QWJHWNIFEWOQTF-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN1CCOCC1
InChIKey: WAHFJOKEKUPLAO-KSEXSDGBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 450.49, ALogP 3.4, HBA 8, HBD 2, PSA 93.39, QED 0.56
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN1CCN(CCO)CC1
InChIKey: XZLMDULFAHJEDT-MXAYSNPKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 493.56, ALogP 2.68, HBA 9, HBD 3, PSA 107.63, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN(C)C
InChIKey: QKTYRYRUZVAODN-XKZIYDEJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.48, ALogP 3.94, HBA 7, HBD 2, PSA 84.16, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCOCC1
InChIKey: FWAOTUPZXQMHPH-IWIPYMOSSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.52, ALogP 3.71, HBA 8, HBD 2, PSA 93.39, QED 0.54
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: OIROWBUFUBBAGU-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor by radioligand displacement assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.55, ALogP 4.08, HBA 5, HBD 2, PSA 103.78, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: MGAXZCWZAYCFBR-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor by radioligand displacement assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 534.54, ALogP 4.22, HBA 5, HBD 2, PSA 103.78, QED 0.36
Compound (SMILES): COc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
InChIKey: MHPRNHAIPCKPIR-ZHACJKMWSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 278.31, ALogP 3.1, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cn1cc2c(nc(NC(=O)c3ccccc3)n3nc(-c4ccc(F)cc4)nc23)n1
InChIKey: YOTLFZMKUGEPLL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 387.38, ALogP 3.07, HBA 7, HBD 1, PSA 90, QED 0.51
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(Cl)cc1
InChIKey: GXEILWZMBSGTIK-XYLBCIRHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human recombinant MC5 receptor expressed in HEK293 cells assessed as cAMP accumulation by beta lactamase reporter gene assay
Measurement: EC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 505.05, ALogP 5.43, HBA 3, HBD 1, PSA 43.78, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCN(C)CC1
InChIKey: MOULOOQEACIASM-XYGWBWBKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.56, ALogP 3.62, HBA 8, HBD 2, PSA 87.4, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCN(CCO)CC1
InChIKey: RQCSBIVSTZKQFC-ONUIUJJFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.59, ALogP 2.99, HBA 9, HBD 3, PSA 107.63, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2O)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: FBMLUXABXAEURE-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor by radioligand displacement assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.53, ALogP 4.36, HBA 5, HBD 2, PSA 103.78, QED 0.27
Compound (SMILES): O=c1[nH]c(/C=C/c2ccc(Br)cc2)nc2ccccc12
InChIKey: UDWJYEMKNGMDSS-JXMROGBWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 327.18, ALogP 3.86, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CC(C)c1ccc(NC(S)=NNc2ccc(Cl)c(C(=O)O)c2)cc1
InChIKey: CLABUDOXONDKMD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 363.87, ALogP 4.89, HBA 3, HBD 4, PSA 73.72, QED 0.26
Compound (SMILES): CC1CC(C)(C)N=C(S)S1
InChIKey: KHBARPADEJDEFK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 175.32, ALogP 2.58, HBA 2, HBD 1, PSA 12.36, QED 0.56
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)o1
InChIKey: IYEJXJXJJNGZQY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.35, ALogP 4.58, HBA 4, HBD 1, PSA 42.99, QED 0.56
Compound (SMILES): COc1ccc(C(=O)O)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: JPKPNNDBRFCFJV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.39, ALogP 2.2, HBA 7, HBD 2, PSA 118.48, QED 0.71
Compound (SMILES): O=C(NC1CCCCC1)c1cc2cc(Br)ccc2o1
InChIKey: QEVZUTQSBIFVEH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.2, ALogP 4.26, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): COc1ccc(CCn2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: OSHSWQFVEZUGDQ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.55, ALogP 4.55, HBA 6, HBD 0, PSA 66.12, QED 0.42
Compound (SMILES): [O-]/[N+](=C\c1ccco1)c1ccc(Cl)cc1
InChIKey: MEOPKNOHIKFEFO-JYRVWZFOSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 221.64, ALogP 3.19, HBA 2, HBD 0, PSA 39.21, QED 0.34
Compound (SMILES): CCc1nn(CC(=O)NCCCc2ccccc2)c(=O)c2cc3c(OC)cccc3n12
InChIKey: LSZJTOXMAVPJEE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.5, ALogP 2.97, HBA 6, HBD 1, PSA 77.63, QED 0.45