lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(F)(Cc1cncc(-c2ccc3[nH]ncc3c2)c1)P(=O)(O)O
InChIKey: MLYBZHHGRJJXOT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.23, ALogP 2.15, HBA 4, HBD 5, PSA 156.63, QED 0.41
Compound (SMILES): O=P(O)(O)C(F)(Cc1cncc(-c2cn[nH]c2)c1)P(=O)(O)O
InChIKey: AOQKAONFTODMIY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human FPPS expressed in Escherichia coli
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.17, ALogP 0.99, HBA 4, HBD 5, PSA 156.63, QED 0.5
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: IBMLOJIJSPVJKS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in uninduced Flp-In-CHO-TO cells assessed as increase in intracellular cAMP measured after 48 hrs by HTRF competitive immunoassay
Measurement: EC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 453.4, ALogP 6.07, HBA 4, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): COc1ccc2cc(CNCCc3cccc(Br)c3)c(-c3ccsc3)nc2c1
InChIKey: DDICLASSKBYDDA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 453.4, ALogP 6.07, HBA 4, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): c1ccc2c(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)cccc2c1
InChIKey: JKWVQRPLWQNRNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.204 nM (pChEMBL 9.6899995803833)
Descriptors: MW 401.55, ALogP 4.42, HBA 4, HBD 1, PSA 27.74, QED 0.59
Compound (SMILES): Fc1ccc2cccc(N3CCN(CCCOc4ccc5c(c4)CNC5)CC3)c2c1
InChIKey: JVMBIOQCKALKPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 405.52, ALogP 4.17, HBA 4, HBD 1, PSA 27.74, QED 0.62
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cc(F)ccc45)CC3)c(F)c21
InChIKey: KQAZKHAFHWSVKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: MIXXVGJQYQTQIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.671 nM (pChEMBL 9.170000076293945)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): N#Cc1cccnc1N1CCc2oc(-c3ccccc3)nc2C1
InChIKey: HEMBLNQAZSNVIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 302.34, ALogP 3.17, HBA 5, HBD 0, PSA 65.95, QED 0.73
Compound (SMILES): CCCCCCCCn1cc(CC(=O)N2CCCCC2)c2cc(-c3cccc(C)c3)ccc21
InChIKey: LHHXEINPIYQRHP-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 444.66, ALogP 7.53, HBA 2, HBD 0, PSA 25.24, QED 0.3
Compound (SMILES): CCCCCCCCn1cc(CC(=O)N2CCN(C)CC2)c2cc(-c3cccc(C)c3)ccc21
InChIKey: ICSNDHRNOPMWAM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.68, ALogP 6.29, HBA 3, HBD 0, PSA 28.48, QED 0.33
Compound (SMILES): N#Cc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIKey: MLORNHCWYKBAPF-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 386.46, ALogP 1.72, HBA 6, HBD 1, PSA 99.14, QED 0.73
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: DNEJCIZFNVTEHA-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 379.44, ALogP 1.99, HBA 5, HBD 1, PSA 75.35, QED 0.75
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccncn2)CC1
InChIKey: FYWMDKYKCFBUSC-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 22920 nM (pChEMBL 4.639999866485596)
Descriptors: MW 345.83, ALogP 1.35, HBA 5, HBD 1, PSA 75.35, QED 0.9
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccnc3cc[nH]c23)CC1
InChIKey: DTQVYSNEFFXKTJ-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 2048 nM (pChEMBL 5.690000057220459)
Descriptors: MW 383.88, ALogP 2.43, HBA 4, HBD 2, PSA 78.25, QED 0.72
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cccc(F)c2)CC1
InChIKey: ZJWZVMXXCCREOG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.34, ALogP 2.35, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccccc2F)CC1
InChIKey: TZZBJHVNTXMDRK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.34, ALogP 2.35, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cccc(Cl)c2)CC1
InChIKey: FQDHULKYANYCSQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 309.8, ALogP 2.86, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(C#N)c(NC)c3c2OCCO3)CC1
InChIKey: XYWHXUNLVBKQFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 387.48, ALogP 3.04, HBA 7, HBD 1, PSA 83.82, QED 0.72
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)cc2OC)CC1
InChIKey: OTXPJGFSRLEQNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 320.43, ALogP 2.95, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
InChIKey: DZZIAERGLDKTBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes
Measurement: Ki = 0.738 nM (pChEMBL 9.130000114440918)
Descriptors: MW 320.43, ALogP 2.95, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3cnn(-c4ccccc4F)c3)CC2)CN1c1cccnn1
InChIKey: FLGFDKYYVQWFFS-CIEDQVTBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 422.46, ALogP 3.8, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3cnn(-c4ccccc4F)c3)CC2)CN1c1ccnnc1
InChIKey: RIJVPDIAXOCOGM-CIEDQVTBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 422.46, ALogP 3.8, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)NC(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: KRYMKJFSDYDRHS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at adrenergic alpha1A receptor in rat tail artery
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 514.63, ALogP 3.06, HBA 6, HBD 2, PSA 85.35, QED 0.43
Compound (SMILES): COc1ccc(-c2cc3c(C)nc(N)nc3n(C(C)C)c2=O)cn1
InChIKey: MLPHIXLIZYLZRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 325.37, ALogP 2.33, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): CC[C@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
InChIKey: BGKRQXRINOKEMF-NRFANRHFSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 502.64, ALogP 4.51, HBA 6, HBD 3, PSA 93.36, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)Nc5ccccc5)sc34)cc2)CC1
InChIKey: PAEFKBWKOFUIRD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 460.56, ALogP 3.88, HBA 6, HBD 3, PSA 93.36, QED 0.42
Compound (SMILES): NC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCNC3)sc2c1CCCC2
InChIKey: JUGQOUNGDNLTIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.45, ALogP 2.23, HBA 6, HBD 3, PSA 102.04, QED 0.7
Compound (SMILES): Cl.c1ncc(N2CCCCC2)cc1OC[C@@H]1CCCN1
InChIKey: IDOUZEYJBFUWIZ-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 261.37, ALogP 2.2, HBA 4, HBD 1, PSA 37.39, QED 0.9
Compound (SMILES): CN1CCC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: HZVQTRYEIOBEDK-UQKRIMTDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 275.4, ALogP 2.54, HBA 4, HBD 0, PSA 28.6, QED 0.84
Compound (SMILES): CN1CC[C@H]1COc1cncc(N2CCCCC2)c1.Cl
InChIKey: CEMOSJJEJIRTLD-ZOWNYOTGSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.37, ALogP 2.15, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)cs2)CCCCC1
InChIKey: HPRGPIBWFPUGCR-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 478.65, ALogP 5.18, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)cs2)CCCCC1
InChIKey: BCXQPMIEEJGADO-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 492.68, ALogP 5.47, HBA 4, HBD 3, PSA 61.36, QED 0.43
Compound (SMILES): COc1cccc(Nc2nc(N3CC(C)OC(C)C3)nc3c2cnn3C)c1
InChIKey: CESZXTGKEPVZCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 368.44, ALogP 2.73, HBA 8, HBD 1, PSA 77.33, QED 0.76
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c21
InChIKey: JCJLPYMKWAKRDW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 468.63, ALogP 3.04, HBA 9, HBD 1, PSA 75.64, QED 0.61
Compound (SMILES): CC1(C)CCc2c(N3CCCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: XNIYDLUVCSJKFF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 466.66, ALogP 4.1, HBA 8, HBD 1, PSA 66.41, QED 0.61
Compound (SMILES): CC(C)(C)n1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIKey: RWJIYVMIMXSSGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of Bcr-Abl T315I mutant in mouse BA/F3 cells assessed as cell growth inhibition
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.33, ALogP 4.22, HBA 6, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: JAPBEUUVCDEABS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 441.54, ALogP 3.89, HBA 7, HBD 3, PSA 119.96, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: KJQMIGLUMAJBDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 520.44, ALogP 4.65, HBA 7, HBD 3, PSA 119.96, QED 0.43
Compound (SMILES): N#Cc1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: SDVJBJBRBIOCJZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.38, ALogP 3.65, HBA 6, HBD 1, PSA 63.39, QED 0.74
Compound (SMILES): N#Cc1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIKey: IVXHCIJJJUXMMK-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.38, ALogP 3.65, HBA 6, HBD 1, PSA 63.39, QED 0.74
Compound (SMILES): Nc1nc(-c2cc(=O)oc3cc(Sc4ncc(C(O)(C(F)(F)F)C(F)(F)F)s4)ccc23)cs1
InChIKey: RWPZJWJYQIQHOF-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 525.48, ALogP 5.42, HBA 9, HBD 2, PSA 102.24, QED 0.27
Compound (SMILES): OCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: WBXXCRJNZCCGHK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 490.63, ALogP 3.85, HBA 8, HBD 3, PSA 90.74, QED 0.33
Compound (SMILES): CCc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: CBIPUOCUMCGWSC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 488.66, ALogP 4.92, HBA 7, HBD 2, PSA 70.51, QED 0.35
Compound (SMILES): Cc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)c(CO)c4)CC3)c12
InChIKey: JOMRBIAUJPLIIS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.56, ALogP 2.2, HBA 9, HBD 4, PSA 110.97, QED 0.42
Compound (SMILES): OC(CNC1CCN(c2ncnc3sccc23)CC1)COc1ccccc1
InChIKey: XLYXYLPVZZDCFZ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as cyclic AMP formation by HTRF assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 384.51, ALogP 2.69, HBA 7, HBD 2, PSA 70.51, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1cccc(OC)c1
InChIKey: GPFYFPWQXPSYNG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 529.59, ALogP 4.87, HBA 9, HBD 0, PSA 91.6, QED 0.3
Compound (SMILES): CCCCCc1noc(-c2c(C(=O)OCC)c3c(-c4ccccc4)cc(N4CCOCC4)nn3c2CCC)n1
InChIKey: KAKYTHALPQKUTN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 531.66, ALogP 5.75, HBA 9, HBD 0, PSA 94.99, QED 0.18
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)c2ccccc(OCCCN3CCOCC3)c1-2
InChIKey: GNSUZAVPGULMPX-HMAPJEAMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 508.42, ALogP 4.85, HBA 5, HBD 1, PSA 63.69, QED 0.38
Compound (SMILES): Cc1cc(/C=C2/C(=O)Nc3cc(F)ccc32)c2ccccc(OCCCN(C)C)c1-2
InChIKey: UQUUIROQBCSRAJ-KGENOOAVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by time resolved fluorescence method
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 404.49, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): Cc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12
InChIKey: LBRCWQJHXCIDHV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.46, ALogP 3.68, HBA 7, HBD 1, PSA 67.58, QED 0.58
Compound (SMILES): Brc1cnc2c(Nc3ccc(N4CCOCC4)cc3)nc(-c3cccnc3)cn12
InChIKey: APVMAJSIGWMSRO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 451.33, ALogP 4.13, HBA 7, HBD 1, PSA 67.58, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCCC21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1
InChIKey: UYVCLAKGXPJPHJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 453.61, ALogP 4.25, HBA 8, HBD 0, PSA 69.21, QED 0.39
Compound (SMILES): COc1cccc2c1CCCC21CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1
InChIKey: AFYFGCAEDGKSJG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 453.61, ALogP 4.25, HBA 8, HBD 0, PSA 69.21, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc(C)ccc2C)CC1
InChIKey: AAYMNPGQEZYHNE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.55, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): Cc1ccc(C)c(C(=O)NCCCCN2CCN(c3cc(C)ccc3C)CC2)c1
InChIKey: MYGPMZFDKMFNEY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 393.58, ALogP 4.25, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): CCN(CCN(C)C)C(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)ccc1C
InChIKey: KINJGGAJWKHPNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha after 2.5 hrs by TR-FRET competition binding assay
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 540.71, ALogP 6.3, HBA 5, HBD 2, PSA 82.5, QED 0.27
Compound (SMILES): O=C(c1ccccc1)c1nc2ccccc2n2c(-c3ccccc3Cl)nnc12
InChIKey: HCFFJUILSLFPDE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.83, ALogP 4.83, HBA 5, HBD 0, PSA 60.15, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc3c(C(=O)c4ccccc4)nc4ccccc4n23)cc1
InChIKey: IUUCXLQDWUCSDJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 380.41, ALogP 4.18, HBA 6, HBD 0, PSA 69.38, QED 0.44
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2ccc(Br)cn2c(=O)c1O
InChIKey: SAPIEOYWKBEWRF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-strand transfer
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.18, ALogP 2.23, HBA 5, HBD 2, PSA 83.7, QED 0.72
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)N2CCCC2)c1
InChIKey: GOPNBPAPDSQRFK-ALXJQNPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 3411 nM (pChEMBL 5.46999979019165)
Descriptors: MW 357.45, ALogP 1.78, HBA 4, HBD 1, PSA 75.87, QED 0.87
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC(=O)Nc2ccccc2)c1
InChIKey: ACZXUEYRPYGYKP-OPVJXMOQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human kappa opioid receptor assessed as inhibition of dynorphin A-induced [35S]GTPgammaS binding
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 379.46, ALogP 2.8, HBA 4, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)[nH]2)nc2c(N3CCCS3(=O)=O)cc(N3CCOCC3)cn12
InChIKey: BMKDHJRRYRCOJM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase-mediated 3'-processing and strand transfer activity
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 540.58, ALogP 1.9, HBA 9, HBD 2, PSA 133.13, QED 0.39
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2C2CCCCC2)c(C(=O)O)c1
InChIKey: WHKXUARDLLUFHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 457.53, ALogP 5.76, HBA 7, HBD 2, PSA 102.16, QED 0.38
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2Cl)c(C(=O)O)c1
InChIKey: MAOHLJWIWQTXAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 485.93, ALogP 5.89, HBA 7, HBD 2, PSA 102.16, QED 0.31
Compound (SMILES): CSc1nnc2c(n1)O[C@H](c1cn(C(C)=O)c3ccccc13)N(C(C)=O)c1ccccc1-2
InChIKey: USTJWQLCXFRSPD-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 445.5, ALogP 4.32, HBA 8, HBD 0, PSA 90.21, QED 0.42
Compound (SMILES): C=CCOc1ccc([C@@H]2Oc3nc(SCC=C)nnc3-c3ccccc3N2C(C)=O)cc1
InChIKey: OJGLRRIKFYVXFC-QHCPKHFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.53, ALogP 4.83, HBA 7, HBD 0, PSA 77.44, QED 0.38
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccc(N(C)C)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: KJPHXILFCUUVRL-QFIPXVFZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 433.54, ALogP 4.33, HBA 7, HBD 0, PSA 71.45, QED 0.44
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(OC)cc1
InChIKey: RMBHYSXFERTTEB-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 408.48, ALogP 4.1, HBA 7, HBD 0, PSA 77.44, QED 0.6
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccccc1OC
InChIKey: JJYOGWIMEQLKGM-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 408.48, ALogP 4.1, HBA 7, HBD 0, PSA 77.44, QED 0.6
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C)s1)N(C(C)=O)c1ccccc1-2
InChIKey: GTDBXCYPYNIHSA-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 410.52, ALogP 4.63, HBA 7, HBD 0, PSA 68.21, QED 0.46
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1ccc(Br)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: SBISWPGQJKKIPF-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.33, ALogP 4.47, HBA 6, HBD 0, PSA 68.21, QED 0.54
Compound (SMILES): CCNc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1
InChIKey: ZSYTWFQJXZTIFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.9, ALogP 5.41, HBA 6, HBD 1, PSA 63.59, QED 0.49
Compound (SMILES): Clc1ccccc1-c1cc(-c2cnc(NC3CC3)s2)nc(-c2ccccn2)n1
InChIKey: PKQKDZRSTCZBIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed activated p38alpha pre-incubated 10 mins measured after 45 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.91, ALogP 5.56, HBA 6, HBD 1, PSA 63.59, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1cccnc1
InChIKey: LRPUTZBETOGWIQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 488.55, ALogP 2.78, HBA 9, HBD 2, PSA 117.63, QED 0.56
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: WXUUCRLKXQMWRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.55, ALogP 2.78, HBA 9, HBD 2, PSA 117.63, QED 0.56
Compound (SMILES): O=C(/C=C/c1cc(=O)oc2cc(O)ccc12)c1ccc(O)cc1
InChIKey: ANEOHHSXEAQUBC-FPYGCLRLSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human recombinant GST-tagged CDC25A expressed in bacterial expression system after 2 hrs
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 308.29, ALogP 3.1, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): O=C(/C=C/c1cc(=O)oc2cc(O)ccc12)c1ccc(O)c(O)c1
InChIKey: CBCLWNLIMXPSBR-ORCRQEGFSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human recombinant GST-tagged CDC25A expressed in bacterial expression system after 2 hrs
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 324.29, ALogP 2.81, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCCc3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: MVXHTCZBUPZAOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.54, ALogP 4.57, HBA 9, HBD 1, PSA 109.29, QED 0.32
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: UVXNFUBZBAQNOK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells at 10 uM
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 419.45, ALogP 2.32, HBA 10, HBD 2, PSA 129.52, QED 0.39
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YCUKGYWMYZBCGT-MJYKKNOESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 394.42, ALogP -5.38, HBA 11, HBD 7, PSA 208.04, QED 0.11
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: ATEIRTWZLSRKMU-QSNVPFCCSA-M
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3cccs3)nc2c1
InChIKey: DFMVHPGXMMWCLQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 453.4, ALogP 6.07, HBA 4, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccoc3)nc2c1
InChIKey: XRXRLKBYEVZPBB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 437.34, ALogP 5.6, HBA 4, HBD 1, PSA 47.29, QED 0.38
Compound (SMILES): Fc1ccc2cccc(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)c2c1
InChIKey: RWDCOKXPTKLVHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.243 nM (pChEMBL 9.609999656677246)
Descriptors: MW 419.54, ALogP 4.56, HBA 4, HBD 1, PSA 27.74, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: HCCHXMMABQRBMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.0152 nM (pChEMBL 10.819999694824219)
Descriptors: MW 401.51, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: SROBMKRRHVLVHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 0.637 nM (pChEMBL 9.199999809265137)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: XMDALBYMLNOLMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1CCc2oc(-c3ccccn3)nc2C1
InChIKey: RPQBRHRQPZEGIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 303.33, ALogP 2.57, HBA 6, HBD 0, PSA 78.84, QED 0.72
Compound (SMILES): N#Cc1cccnc1N1CCc2nc(-c3ccccn3)oc2C1
InChIKey: CHVXANPQEAFDOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 303.33, ALogP 2.57, HBA 6, HBD 0, PSA 78.84, QED 0.72
Compound (SMILES): CCCCCCCCn1cc(CN)c2cc(-c3cccc(C)c3)ccc21
InChIKey: KXEPCPZIVJDTOI-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.53, ALogP 6.44, HBA 2, HBD 1, PSA 30.95, QED 0.44
Compound (SMILES): CCCCCCCCn1cc(CN(C)C)c2cc(-c3cccc(C)c3)ccc21
InChIKey: XMXBEMPYUGLFLZ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.59, ALogP 7.04, HBA 2, HBD 0, PSA 8.17, QED 0.34
Compound (SMILES): COc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIKey: DNOXKZASDOBDFG-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.48, ALogP 1.86, HBA 6, HBD 1, PSA 84.58, QED 0.71
Compound (SMILES): Cc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIKey: KQIAVTQYXPWLEL-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 375.48, ALogP 2.16, HBA 5, HBD 1, PSA 75.35, QED 0.76
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: RSNRNSBITFXNKL-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 384.87, ALogP 1.83, HBA 5, HBD 2, PSA 91.14, QED 0.72
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ncc23)CC1
InChIKey: AQXDTXWXEJUGAT-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 385.86, ALogP 1.22, HBA 6, HBD 2, PSA 104.03, QED 0.7
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccccc2Cl)CC1
InChIKey: ZXXLYCNURFPNQX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 309.8, ALogP 2.86, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: WONCGSPOZBLWHV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 344.24, ALogP 3.52, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: AMYMRQIMJWIFBN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 344.24, ALogP 3.52, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCCCN1CCC(CNC(=O)c2ccc(N)c(OC)c2)CC1
InChIKey: FWRJFKXIMSGSCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 8664 nM (pChEMBL 5.059999942779541)
Descriptors: MW 319.45, ALogP 2.52, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): CCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
InChIKey: PZUVOFRWCMMTCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes
Measurement: Ki = 0.901 nM (pChEMBL 9.039999961853027)
Descriptors: MW 306.41, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): CCCCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
InChIKey: GDGVRAIXSMECEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.46, ALogP 3.34, HBA 5, HBD 1, PSA 64.79, QED 0.45
Compound (SMILES): Cc1nnc(N2C[C@]3(CC[C@@H](CNc4cnn(-c5ccccc5F)c4)CC3)OC2=O)s1
InChIKey: BQFHVNLYBYLXMO-WEHONNDLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.52, ALogP 4.17, HBA 8, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccc(-c4ncccn4)cn3)CC2)CN1c1cccnn1
InChIKey: YGANDWKMCOBRES-CIEDQVTBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.47, ALogP 3.33, HBA 8, HBD 1, PSA 106.02, QED 0.67
Compound (SMILES): COc1ccc(-c2cc3c(OC)nc(N)nc3n(C(C)C)c2=O)cn1
InChIKey: USZIEOAEGHOYCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 341.37, ALogP 2.03, HBA 8, HBD 1, PSA 105.15, QED 0.77
Compound (SMILES): Cc1nc(N)nc2c1nc(-c1ccn[nH]1)c(=O)n2C(C)C
InChIKey: QQNDDXGQIWEEJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 285.31, ALogP 1.05, HBA 7, HBD 2, PSA 115.37, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NCc5ccccc5)sc34)cc2)CC1
InChIKey: PNCYEXRWXPIGPC-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 474.59, ALogP 3.56, HBA 6, HBD 3, PSA 93.36, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NC(C)(C)c5ccccc5)sc34)cc2)CC1
InChIKey: QIGJOQOWNHWWPX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 502.64, ALogP 4.29, HBA 6, HBD 3, PSA 93.36, QED 0.37
Compound (SMILES): O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)Nc1sc2c(c1CO)CCCC2
InChIKey: OYYUPNGZPHAMRV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.47, ALogP 3.85, HBA 5, HBD 2, PSA 67.15, QED 0.8
Compound (SMILES): NCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: NQGOHUUDEWWZFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.41, ALogP 2.04, HBA 6, HBD 3, PSA 116.03, QED 0.71
Compound (SMILES): Cl.c1ncc(N2CCOCC2)cc1OC[C@@H]1CCCN1
InChIKey: NZEPETANRKGSQU-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 263.34, ALogP 1.05, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): Cl.c1ncc(N2CCSCC2)cc1OC[C@@H]1CCCN1
InChIKey: HHQDUSVIBSDCDN-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human nAChR alpha4beta2 in human SH-EP1 cells assessed as induction in rubidium efflux
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.41, ALogP 1.77, HBA 5, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Cl.c1ncc(N2CCNCC2)cc1OC[C@@H]1CCCN1
InChIKey: RMDUFIUBSRNLAI-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 262.36, ALogP 0.62, HBA 5, HBD 2, PSA 49.42, QED 0.83
Compound (SMILES): C#Cc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: MLGCDGANBFYDKA-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4316 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.56, ALogP 3.86, HBA 4, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CCc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: FCURJCJIDCTWIK-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 450.6, ALogP 4.45, HBA 4, HBD 3, PSA 61.36, QED 0.53
Compound (SMILES): COc1cccc(Nc2nc(N3CCCCC3)nc3c2cnn3C)c1
InChIKey: OPURUIYEXHFPGZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 338.42, ALogP 3.11, HBA 7, HBD 1, PSA 68.1, QED 0.79
Compound (SMILES): COc1cccc(Nc2nc(-c3cccc(OC)c3)nc3c2cnn3C)c1
InChIKey: BUIICZBHXWDPKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 361.41, ALogP 3.79, HBA 7, HBD 1, PSA 74.09, QED 0.58
Compound (SMILES): CN1CCN(c2nc3sc4c(NCCN5CCOCC5)ncnc4c3c3c2COC(C)(C)C3)CC1
InChIKey: NOQMQFMWJGFBMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 1198 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.67, ALogP 2.59, HBA 10, HBD 1, PSA 78.88, QED 0.57
Compound (SMILES): CN1CCN(c2nc3sc4c(NCCN5CCOCC5)ncnc4c3c3c2CCC(C)(C)C3)CC1
InChIKey: SIOHURHDOQDICY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 495.7, ALogP 3.25, HBA 9, HBD 1, PSA 69.65, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br
InChIKey: LOSVSQZYWMNMOM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 557.47, ALogP 4.25, HBA 8, HBD 2, PSA 134.23, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1
InChIKey: IFFFQXHYYYTCCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 478.58, ALogP 3.49, HBA 8, HBD 2, PSA 134.23, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: MYZWNPZPNUEKQC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase by SPA heteropolymeric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.96, ALogP 4.23, HBA 7, HBD 3, PSA 119.96, QED 0.5