lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(C4CCCCN4)cc3)nc12
InChIKey: JYZNVPGMEAGFPG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.39, ALogP 3.28, 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: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
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]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: BMFNJUDIGQHUBL-WCSRMQSCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 293.28, ALogP 3.2, HBA 4, HBD 3, PSA 82.55, QED 0.6
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccc(Cl)cc23)Oc2cc(O)cc(O)c21
InChIKey: XVRBIFJEWVZYBQ-CQPUUCJISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 372.17, ALogP 3.96, HBA 4, HBD 3, PSA 82.55, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cccs1
InChIKey: WELKDCSOSYGBRH-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 488.59, ALogP 4.51, HBA 5, HBD 1, PSA 83.55, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: UXYDTFCWKZHLCE-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 536.53, ALogP 4.86, HBA 4, HBD 1, PSA 83.55, QED 0.28
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: CDOPNBDTIRXLIT-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 518.54, ALogP 4.73, HBA 4, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PUNPPNYAWAYFBH-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 551.45, ALogP 5.75, HBA 4, HBD 1, PSA 83.55, QED 0.31
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(O)ccc21
InChIKey: KMRQFUNWNKVHIW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.33, ALogP 3.66, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(CC)ccc21
InChIKey: QWKLZIALZQJOSN-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 = 7900 nM (pChEMBL 5.099999904632568)
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-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 = 11900 nM (pChEMBL 4.920000076293945)
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-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.36, ALogP 3.45, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): COCCN(C)C(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIKey: XRELUBWLPZIXSQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 363.46, ALogP 3.03, HBA 5, HBD 1, PSA 58.48, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIKey: BPCNGVCAHAIZEE-COPCDDAFSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 ion channel after 3 mins by high-throughput planar patch clamp assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.45, ALogP 5.46, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): CCCCCC(=O)Nc1nc(SC)nc2nc(-c3ccco3)nn12
InChIKey: HWWAJIDHSOUPND-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 10000 nM (pChEMBL 5)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 1880 nM (pChEMBL 5.730000019073486)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 412.41, ALogP 3.75, HBA 8, HBD 1, PSA 107.44, QED 0.45
Compound (SMILES): N#Cc1cnc2sc(-c3ccncc3)cc2c1-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: DCSQNEAQWQRXLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.51, ALogP 7.17, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(Nc2ccc3ccccc3c2)n1)c1cccc2ccccc12
InChIKey: FHLFDNGKWOUAFE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 492.57, ALogP 3.98, HBA 5, HBD 1, PSA 69.56, QED 0.6
Compound (SMILES): C=C1C(C)CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: RIEMQEYABCAMNE-PVQCJRHBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]DEX from human glucocorticoid receptor
Measurement: Ki = 4109 nM (pChEMBL 5.389999866485596)
Descriptors: MW 395.34, ALogP 5.55, HBA 3, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: SCVIEONTACSLJA-DBJGKHSESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCCCN4)cc3F)nc12
InChIKey: LGVIXHMVSRYWJL-OAHLLOKOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.39, ALogP 3.28, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2nc(-c3ccc([C@@H]4CCCCN4)cc3F)[nH]c12
InChIKey: LGVIXHMVSRYWJL-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 338.39, ALogP 3.28, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(C4CCCCN4)cc3F)nc12
InChIKey: IKMSCTKNIPLUAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.38, ALogP 3.42, HBA 3, HBD 3, PSA 83.8, QED 0.67
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\Oc4cc(O)cc(O)c4C3=O)c2c1
InChIKey: VTGCEJAFMCDJOI-XRVIQIRUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.3, ALogP 3.2, HBA 5, HBD 3, PSA 91.78, QED 0.63
Compound (SMILES): O=C1/C(=C/c2c[nH]c3ccc(Oc4ccccc4)cc23)Oc2cc(O)cc(O)c21
InChIKey: ISOGMFSEWOVRMW-WNFQYIGGSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.38, ALogP 4.99, HBA 5, HBD 3, PSA 91.78, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C1\Oc2cc(O)cc(O)c2C1=O
InChIKey: DAJDCRRHQWUCDG-PXNMLYILSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.31, ALogP 3.5, HBA 4, HBD 3, PSA 82.55, QED 0.6
Compound (SMILES): Cc1[nH]c2ccc(Br)cc2c1/C=C1\Oc2cc(O)cc(O)c2C1=O
InChIKey: VICGFJBKQKFBTD-APSNUPSMSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
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): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: VIFRNWNCPJALHQ-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 517.01, ALogP 5.1, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: GFJMGELMGPLYAU-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 504.46, ALogP 3.85, HBA 4, HBD 1, PSA 83.55, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PFFVXHDLNGWLIK-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 537.37, ALogP 4.88, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: HLGCQPYCPQIDGE-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.93, ALogP 4.23, HBA 4, HBD 1, PSA 83.55, QED 0.51
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: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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)N2c3c(O)cccc3C[C@@]2(SC)C(=O)N1C
InChIKey: BUSZSWVUELPPBM-HUUCEWRRSA-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 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 354.45, ALogP 0.86, HBA 6, HBD 2, PSA 81.08, QED 0.84
Compound (SMILES): CS[C@]1(COC(C)=O)C(=O)N2[C@H]3C(=CC=C[C@@H]3OC(C)=O)C[C@@]2(SC)C(=O)N1C
InChIKey: XYQSVMXINWWCKL-ILRDRHFLSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.54, ALogP 1.17, HBA 8, HBD 0, PSA 93.22, QED 0.59
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: Histone-lysine N-methyltransferase SUV39H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43463
Assay: Inhibition of SUV39H1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 0.6, HBA 7, HBD 1, PSA 87.15, QED 0.69
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(C)O)ccc21
InChIKey: YAYSDEBVQJIZCJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 4.01, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(C)(C)C)ccc21
InChIKey: ZSNPVTVSKMYBCK-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 307.44, ALogP 5.25, HBA 2, HBD 0, PSA 22, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(C)=O)ccc21
InChIKey: HATCLUZNNSCAHO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as increase in localization of protein mutant in late endosomes after 24 hrs by Hoechst 33342 staining based fluorescence microscopic analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.37, ALogP 4.16, HBA 3, HBD 0, PSA 39.07, QED 0.54
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C(c1ccccc1)N1CCOCC1
InChIKey: HOPDHEHFNMVVFR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 359.47, ALogP 4, HBA 3, HBD 1, PSA 32.7, QED 0.75
Compound (SMILES): OCC(c1ccccc1)N1CCOCC1
InChIKey: DWRQJSYKHGJWPN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 207.27, ALogP 1.05, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CC(C)(O)C(c1ccccc1)N1CCOCC1
InChIKey: OWKHINQEBZMXKL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 235.33, ALogP 1.83, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)C(N1CCOCC1)C(O)(c1ccccc1)c1ccccc1
InChIKey: DKXSPARARMBTSS-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 3242 nM (pChEMBL 5.489999771118164)
Descriptors: MW 325.45, ALogP 3.28, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCOCC1
InChIKey: WPLZJOHYEBBPRT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 361.45, ALogP 2.79, HBA 5, HBD 1, PSA 58.48, QED 0.76
Compound (SMILES): CC(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1
InChIKey: BEQHCPMFBSSJLM-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 299.37, ALogP 1.43, HBA 5, HBD 1, PSA 58.48, QED 0.93
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1
InChIKey: PSVHAWJNCNBNAP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS21680 from adenosine A2A receptor in rat striatal membrane
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 427.42, ALogP 4.52, HBA 8, HBD 2, PSA 119.47, QED 0.42
Compound (SMILES): CC1=C(CCCCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Sc2ccccc2)C(=O)c2c(O)cccc2C1=O
InChIKey: HXNLIDZRYOFVCO-JKFDDXDISA-N
Target: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN3
Assay: Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 after 10 mins by HPLC analysis
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 541.62, ALogP 2.36, HBA 9, HBD 5, PSA 153.39, QED 0.3
Compound (SMILES): CC1=C(CCCCCC(=O)N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Sc2ccccc2)C(=O)c2c(O)cccc2C1=O
InChIKey: RZUKWCGTIQBYBZ-WQCIBWCFSA-N
Target: 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside deacetylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WJN3
Assay: Inhibition of Mycobacterium tuberculosis MshB expressed in Escherichia coli BL21 after 10 mins by HPLC analysis
Measurement: Ki = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 555.65, ALogP 2.75, HBA 9, HBD 5, PSA 153.39, QED 0.28
Compound (SMILES): CC(C)c1ccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)cc1
InChIKey: GSSLNYXQADSUHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.38, ALogP 4.86, HBA 4, HBD 3, PSA 82.55, QED 0.44
Compound (SMILES): O=C1/C(=C/c2c(-c3ccccn3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: HGJGUYNOVGVHDX-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 370.36, ALogP 4.26, HBA 5, HBD 3, PSA 95.44, QED 0.46
Compound (SMILES): O=C1/C(=C/c2c(-c3ccc(F)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: RBDLBRJWMFPRHT-JAIQZWGSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 387.37, ALogP 5, HBA 4, HBD 3, PSA 82.55, QED 0.42
Compound (SMILES): O=C1/C(=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21
InChIKey: AWXJLJWNLJMSCN-JAIQZWGSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.82, ALogP 5.52, HBA 4, HBD 3, PSA 82.55, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: IHOOCOVZADJSQA-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 522.45, ALogP 3.99, HBA 4, HBD 1, PSA 83.55, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ZQDLCZUZPUGYQD-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.4, ALogP 4.94, HBA 5, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(CO)CO)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: JQUYKNPBPPJYBH-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 617.53, ALogP 4.5, HBA 7, HBD 3, PSA 124.01, QED 0.25
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2(CO)CO)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: KBUBEMMWUGUSKZ-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 578.59, ALogP 3.41, HBA 6, HBD 3, PSA 124.01, QED 0.28
Compound (SMILES): CN1C(=O)[C@]23SS[C@@]1(C)C(=O)N2[C@H]1Nc2ccccc2[C@@]1([C@@]12c4ccccc4N[C@@H]1N1C(=O)[C@]4(CO)SS[C@]1(C(=O)N4C)[C@H]2O)[C@@H]3O
InChIKey: YABFNIMWFFFBHC-LRESJZTJSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 712.86, ALogP 0.3, HBA 13, HBD 5, PSA 165.99, QED 0.27
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 NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of human NSD3 overexpressed in Escherichia coli BL21(DE3) using nucleosome as substrate by SPA analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 696.86, ALogP 1.33, HBA 12, HBD 4, PSA 145.76, QED 0.34
Compound (SMILES): CC(C)C(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1
InChIKey: BOEKOZVTAVMFTP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 327.43, ALogP 2.07, HBA 5, HBD 1, PSA 58.48, QED 0.91
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(Cc1ccccc1)N1CCOCC1
InChIKey: IOINRDOSUIAQPJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 4946 nM (pChEMBL 5.309999942779541)
Descriptors: MW 375.47, ALogP 2.66, HBA 5, HBD 1, PSA 58.48, QED 0.72
Compound (SMILES): CCCCC(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1
InChIKey: MHMGSQRAIMZTJJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 2869 nM (pChEMBL 5.539999961853027)
Descriptors: MW 341.46, ALogP 2.6, HBA 5, HBD 1, PSA 58.48, QED 0.84
Compound (SMILES): CCCCCCC(N1CCOCC1)C(O)(c1cccnc1)c1cccnc1
InChIKey: PUFFDHPIZWKLSX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 3357 nM (pChEMBL 5.46999979019165)
Descriptors: MW 369.51, ALogP 3.38, HBA 5, HBD 1, PSA 58.48, QED 0.69
Compound (SMILES): OC(Cc1ccccc1)(c1cccnc1)c1cccnc1
InChIKey: ISJDJRMNDVLGMU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 7107 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.34, ALogP 2.96, HBA 3, HBD 1, PSA 46.01, QED 0.8
Compound (SMILES): CN(C)c1nc(NC(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: SBBSNIXRGIGYMZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 951 nM (pChEMBL 6.019999980926514)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 6080 nM (pChEMBL 5.21999979019165)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 8740 nM (pChEMBL 5.059999942779541)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 3150 nM (pChEMBL 5.5)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: 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 = 9000 nM (pChEMBL 5.050000190734863)
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(F)cc2)n1)c1cccc2ccccc12
InChIKey: ZPKBXCOEEKMSQQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.9, ALogP 6.08, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): CCCCNc1cc(Cl)nc(SC(C(=O)O)c2cccc3ccccc23)n1
InChIKey: AQNFYGAFTBCFQS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 401.92, ALogP 5.41, HBA 5, HBD 2, PSA 75.11, QED 0.23
Compound (SMILES): CC(C)CCNc1cc(Cl)nc(SC(C(=O)O)c2cccc3ccccc23)n1
InChIKey: COUZGLSEBNURHL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.95, ALogP 5.66, HBA 5, HBD 2, PSA 75.11, QED 0.28
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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(c3cncnc3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: LCQYXRIROLJWOT-VHNNBIRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
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 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 > 11100 nM (pChEMBL 4.954999923706055)
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(c3cnccn3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: VFGLOPPOUFPJGT-HCCOPHJMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
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), Homo sapiens
UniProt: P21964
Assay: Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
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 SHV-5 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: P0A3M1
Assay: Inhibition of Klebsiella pneumoniae beta-lactamase SHV5
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 340.02
Compound (SMILES): O=C(CC(=O)C(F)(F)F)c1cccnc1
InChIKey: MXVYPMBHALRMDU-UHFFFAOYSA-N
Target: Procollagen-lysine,2-oxoglutarate 5-dioxygenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00469
Assay: Inhibition of human recombinant LH2 expressed in CHO cells incubated for 30 mins by luciferase-based Succinate-GloTM JmjC Demethylase/Hydroxylase Assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(CO)CO)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: ZYQOSGKGHXBWHH-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 564.51, ALogP 2.53, HBA 6, HBD 3, PSA 124.01, QED 0.29
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C21OCCO1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: NNEDDKWVADKNIV-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 634.35, ALogP 5.63, HBA 7, HBD 1, PSA 102.01, QED 0.35
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)(=O)c1cccs1
InChIKey: TVFUWQICEYGEHW-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.63, ALogP 4.17, HBA 7, HBD 1, PSA 102.01, QED 0.36
Compound (SMILES): NC(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIKey: BBACDJSPZTWBIB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 16390 nM (pChEMBL 4.789999961853027)
Descriptors: MW 291.35, ALogP 2.41, HBA 4, HBD 2, PSA 72.03, QED 0.77
Compound (SMILES): CN(C)C(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIKey: JPKILPNLNPLMOZ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.41, ALogP 3.02, HBA 4, HBD 1, PSA 49.25, QED 0.79
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCC1
InChIKey: VBABGCUAQJTMHR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 2222 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.42, ALogP 3.16, HBA 4, HBD 1, PSA 49.25, QED 0.78
Compound (SMILES): CCN(CC)C(c1ccccc1)C(O)(c1cccnc1)c1cccnc1
InChIKey: JJWNFTHIOIOXBG-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 347.46, ALogP 3.8, HBA 4, HBD 1, PSA 49.25, QED 0.71
Compound (SMILES): OC(c1cccnc1)(c1cccnc1)C(c1ccccc1)N1CCCOCC1
InChIKey: GHXYRZWZQQDKIT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 channel expressed in CHO cells by whole cell patch clamp assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.47, ALogP 3.18, HBA 5, HBD 1, PSA 58.48, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2nc(N(C)C)nc3nc(-c4ccco4)nn23)cc1
InChIKey: QPLYILIGJGWUDW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.4, ALogP 2.8, HBA 8, HBD 2, PSA 113.48, QED 0.56
Compound (SMILES): O=C1C(O)=CC(=O)c2c(O)cccc21
InChIKey: WQASGOZUYRFMDF-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 190.15, ALogP 1.21, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(Nc2ncnc3cc(-c4ncccc4C(F)(F)F)cnc23)cc1
InChIKey: RNWMGFPVPGBMKE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsazepine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 435.33, ALogP 5.87, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(NCCc2ccccc2)n1)c1cccc2ccccc12
InChIKey: AUPGPPSJMBDRTO-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 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 449.96, ALogP 5.86, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): O=C(O)C(Sc1nc(Cl)cc(NCCCc2ccccc2)n1)c1cccc2ccccc12
InChIKey: MTEBXMPXGZSGGW-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 expressed in LPS-stimulated human A549 cells mitochondrial fraction assessed as conversion of PGH2 to PGE2
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 463.99, ALogP 6.25, HBA 5, HBD 2, PSA 75.11, QED 0.13
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3ccc(-c4ccccc4)c4ccccc34)n2)c1C
InChIKey: HSUVSHFOIBHSHP-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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 526.06, ALogP 8.23, 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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 461.97, ALogP 6.43, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIKey: USNLHAADIFKHJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 310.36, ALogP 1.95, HBA 5, HBD 2, PSA 74.27, QED 0.77
Compound (SMILES): Cc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIKey: QCZLVMRYXDKNES-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 294.36, ALogP 2.77, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIKey: SWHURECMIKRYCE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 296.33, ALogP 2.17, HBA 5, HBD 2, PSA 74.27, QED 0.76
Compound (SMILES): Nc1cccc(-c2nc(N3CCOCC3)c3[nH]ccc3n2)c1
InChIKey: HFMDLESHJZWMPX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by fluorescence polarization format assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 295.35, ALogP 2.04, HBA 5, HBD 2, PSA 80.06, QED 0.71