lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(C2(C(=O)O)CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: HMYUWCWXRPIKCR-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 498.4, ALogP 3.78, HBA 6, HBD 3, PSA 110.96, QED 0.54
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccccc1F
InChIKey: LLFZUKMTOZHVQK-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1cccc(F)c1
InChIKey: NCZAPZAYKFNURN-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NCC(O)COc4ccc(O)cc4)CC3)c12
InChIKey: BHBSSMZKXOFWQY-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 490.63, ALogP 4.37, HBA 8, HBD 3, PSA 90.74, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NCC(O)COc4ccc(O)c(CO)c4)CC3)c12
InChIKey: KWLVQTDQPNAUAP-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 520.66, ALogP 3.86, HBA 9, HBD 4, PSA 110.97, QED 0.26
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCCOC
InChIKey: LBQCDZPLPOWOGQ-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 495.58, ALogP 3.77, HBA 9, HBD 0, PSA 91.6, QED 0.31
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCCN(C)C
InChIKey: OOVWSGNNPKQZPT-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.62, ALogP 3.69, HBA 9, HBD 0, PSA 85.61, QED 0.38
Compound (SMILES): CCCCc1noc(-c2c(C(=O)OCC)c3c(-c4ccccc4)cc(N4CCOCC4)nn3c2CCC)n1
InChIKey: CSPQBKJLLSKGHX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 517.63, ALogP 5.36, HBA 9, HBD 0, PSA 94.99, QED 0.26
Compound (SMILES): CCN(CC)CCCOc1ccccc2c(/C=C3/C(=O)Nc4ccc(F)cc43)cc(C)c1-2
InChIKey: FDSSIMWUNGQCAX-XQNSMLJCSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.54, ALogP 5.84, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CCN(CC)CCCOc1ccccc2c(/C=C3\C(=O)Nc4ccc(F)cc43)cc(C)c1-2
InChIKey: FDSSIMWUNGQCAX-KQWNVCNZSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 432.54, ALogP 5.84, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(NC(=O)Nc4ccccc4)c3)cn3ccnc23)cc1
InChIKey: KKAQOMPTPLEXNA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 450.5, ALogP 5.79, HBA 6, HBD 3, PSA 92.58, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(-c3cn4ccnc4c(Nc4ccc(OC)cc4)n3)c2)cc1
InChIKey: OYJUNIKRBCEEIS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 480.53, ALogP 5.8, HBA 7, HBD 3, PSA 101.81, QED 0.27
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4F)CC23)n1C
InChIKey: FGCNMKFRKZZXLZ-AGVRXMCOSA-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 495.55, ALogP 5.13, HBA 7, HBD 1, PSA 68.77, QED 0.27
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@@H]2CC3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C.Cl
InChIKey: ZQWGORNKXZEBSY-RFRLNANNSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 495.55, ALogP 5.13, HBA 7, HBD 1, PSA 68.77, QED 0.27
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(c3cc(C)ccc3C)CC2)c1
InChIKey: QPOPFNWPFQDIQV-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.55, ALogP 5.76, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)NC[C@@H](CO)C(C)C
InChIKey: RWVIHCSBAMZOQU-QHCPKHFHSA-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 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 541.7, ALogP 6.27, HBA 5, HBD 4, PSA 108.28, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIKey: OVTXYFXPKFLWRG-HZHRSRAPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 383.41, ALogP 4.57, HBA 6, HBD 1, PSA 93.31, QED 0.3
Compound (SMILES): Brc1cccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)c1
InChIKey: KRMVAPKXVHRTDL-BUVRLJJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 417.31, ALogP 5.43, HBA 4, HBD 1, PSA 50.17, QED 0.35
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CCCCC2)c1
InChIKey: ZKZMTIDHRGLEJP-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 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 342.48, ALogP 3.74, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccc3c(c2)OCO3)c1
InChIKey: ITIBCQXWZIYCDK-IZZQQSIFSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.44, ALogP 3.09, HBA 5, HBD 1, PSA 74.02, QED 0.86
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cnc5cnccn45)cc3C)cc2)c(Cl)c1
InChIKey: KJVIYDPVYSPYOA-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 561.51, ALogP 7.06, HBA 6, HBD 1, PSA 74.67, QED 0.18
Compound (SMILES): Cc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(Cl)cc1C(=O)O
InChIKey: MRRNUWKNPZXKPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.93, ALogP 6.19, HBA 6, HBD 2, PSA 92.93, QED 0.32
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: LHWLONNBSVYLSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 449.51, ALogP 5.85, HBA 6, HBD 2, PSA 92.93, QED 0.35
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1cccs1)N(C(C)=O)c1ccccc1-2
InChIKey: LAANKXXOGICTHM-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 396.5, ALogP 4.32, HBA 7, HBD 0, PSA 68.21, QED 0.48
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccco1)N(C(C)=O)c1ccccc1-2
InChIKey: QRJQMLQJPJKBLS-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 380.43, ALogP 3.85, HBA 7, HBD 0, PSA 81.35, QED 0.5
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccccc1C
InChIKey: HXUMAVBHTQBNEZ-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.48, ALogP 4.4, HBA 6, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(OC)c(Br)c1
InChIKey: XBSNNPPSDHXGMB-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.38, ALogP 4.87, HBA 7, HBD 0, PSA 77.44, QED 0.49
Compound (SMILES): CCCCSc1nnc2c(n1)O[C@@H](CC)N(C(C)=O)c1ccccc1-2
InChIKey: OGFRPOGIIKVCOT-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.47, ALogP 3.91, HBA 6, HBD 0, PSA 68.21, QED 0.6
Compound (SMILES): CCCSc1nnc2c(n1)O[C@@H](CC)N(C(C)=O)c1ccccc1-2
InChIKey: DBHDXCQPYAWCQQ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 344.44, ALogP 3.52, HBA 6, HBD 0, PSA 68.21, QED 0.79
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](C)N(C(C)=O)c1ccccc1-2
InChIKey: PEQLWCLQBCCQNG-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 316.39, ALogP 2.74, HBA 6, HBD 0, PSA 68.21, QED 0.79
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccccc3OCC)nc(-c3ccccn3)n2)s1
InChIKey: FUNXZJWLKSWALG-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 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 417.54, ALogP 5.55, HBA 7, HBD 1, PSA 72.82, QED 0.41
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(F)cc3Cl)nc(-c3ccccn3)n2)s1
InChIKey: JSEFKQYKLXCXBQ-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 425.92, ALogP 5.94, HBA 6, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: DKGVKKQXPOIZMD-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 531.62, ALogP 2.92, HBA 9, HBD 3, PSA 124.97, QED 0.42
Compound (SMILES): COc1ccc2c(/C=C/C(=O)c3ccccc3)cc(=O)oc2c1
InChIKey: RPDGZIIMGCQEHR-JXMROGBWSA-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 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 306.32, ALogP 3.7, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): CCC(C)Oc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AMUZNDJKBBUHKO-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 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.5, ALogP 4.13, HBA 9, HBD 1, PSA 109.29, QED 0.39
Compound (SMILES): C=CCOc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: PJSPZEHCESJWMH-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 415.46, ALogP 3.51, HBA 9, HBD 1, PSA 109.29, QED 0.39
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)cc1n2CCNC1=O
InChIKey: HXPHDFPROQRYEG-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human recombinant histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): C[C@H]1CC[C@H](C)N1CCCOc1ccc2c(c1)cc1n2CCNC1=O
InChIKey: QPIPBVKEZITOKG-GJZGRUSLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 341.46, ALogP 3.03, HBA 4, HBD 1, PSA 46.5, QED 0.85
Compound (SMILES): COc1ccc2cc(CNCc3ccc(Cl)cc3)c(-c3ccsc3)nc2c1
InChIKey: WAGYXCGXJVEIFG-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 394.93, ALogP 5.92, HBA 4, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Cl)cc3)c(-c3ccsc3)nc2c1
InChIKey: YNWBVMZUMSNAJG-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.95, ALogP 5.96, HBA 4, HBD 1, PSA 34.15, QED 0.38
Compound (SMILES): c1ccc2c(N3CCN(CCCOc4ccc5c(c4)CNC5)CC3)cccc2c1
InChIKey: FSOQNRYVHQRTNP-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 = 0.149 nM (pChEMBL 9.829999923706055)
Descriptors: MW 387.53, ALogP 4.03, HBA 4, HBD 1, PSA 27.74, QED 0.65
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21
InChIKey: PFCBMQJUWYAJDO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cc(F)ccc45)CC3)c(F)c21
InChIKey: QCIZDOBRHYWEBN-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 = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CCCCOC(=O)c1cccc2c1Cc1ccccc1N=C2.Cl
InChIKey: GVMNJPGDNRZRMA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 293.37, ALogP 4.3, HBA 3, HBD 0, PSA 38.66, QED 0.53
Compound (SMILES): COCCCNC(=O)c1cccc2c1Cc1ccccc1N=C2.Cl
InChIKey: JHLDOKSWGFAETO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 308.38, ALogP 3.11, HBA 3, HBD 1, PSA 50.69, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1cccc2c1Cc1ccccc1N=C2
InChIKey: HWZFHUYQKFAWSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells assessed as increase of intracellular calcium level by FDSS assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 292.38, ALogP 3.82, HBA 2, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): CCCCCCCCn1cc(CC(=O)N(CC)CC)c2cc(-c3cccc(C)c3)ccc21
InChIKey: ZJUOLZJBAOMEMI-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.65, ALogP 7.39, HBA 2, HBD 0, PSA 25.24, QED 0.27
Compound (SMILES): CCCCCCCCn1cc(CC(=O)N2CCCC2)c2cc(-c3cccc(C)c3)ccc21
InChIKey: VAGOXPOVHTYJHF-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 430.64, ALogP 7.14, HBA 2, HBD 0, PSA 25.24, QED 0.31
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: ISKBJWPYUBLZFJ-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 361.45, ALogP 1.85, HBA 5, HBD 1, PSA 75.35, QED 0.77
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: KGZXBIKBYHLVNP-GOSISDBHSA-N
Target: Proline-rich AKT1 substrate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96B36
Assay: Inhibition of PRAS40 phosphorylation at Thr246 in human LNCaP cells after 1.5 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 395.89, ALogP 2.5, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccnc3[nH]ccc23)CC1
InChIKey: ONLDNWIHOPOBAZ-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 383.88, ALogP 2.43, HBA 4, HBD 2, PSA 78.25, QED 0.72
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cnc3ccccn23)CC1
InChIKey: JFSGJWXYSBMVEO-QGZVFWFLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 8122 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.88, ALogP 2.21, HBA 5, HBD 1, PSA 66.87, QED 0.75
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: OROATRKGCFRDTL-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 = 10 nM (pChEMBL 8)
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(Br)cc2)CC1
InChIKey: WYHOTNQWZKQMMG-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 354.25, ALogP 2.97, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(I)cc2)CC1
InChIKey: QTSUOTRQMQWSDG-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 401.25, ALogP 2.81, HBA 2, HBD 2, PSA 61.44, QED 0.77
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Br)c(NC)c3c2OCCO3)CC1
InChIKey: BRZHLRFZQBKXLX-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 441.37, ALogP 3.93, HBA 6, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(I)c(NC)c3c2OCCO3)CC1
InChIKey: FYCHFVJHZAFFDP-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 488.37, ALogP 3.77, HBA 6, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3cnn(-c4ccccc4F)c3)CC2)CN1c1cccnc1F
InChIKey: OWWQCKUPXVDRLG-QXONSOMPSA-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 439.47, ALogP 4.54, HBA 6, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3cnn(-c4ccccc4F)c3)CC2)CN1c1cnccn1
InChIKey: CUWJFHAQQALVPC-CIEDQVTBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 422.46, ALogP 3.8, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1CC(O)CN1CCN(c2ccccc2)CC1
InChIKey: ROSFUYQZCZTAGG-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 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 470.57, ALogP 2.67, HBA 5, HBD 2, PSA 76.12, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: HFWMUFQVQHUKDD-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 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 500.6, ALogP 2.67, HBA 6, HBD 2, PSA 85.35, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)N[C@H](CN5CCCC5)c5ccccc5)sc34)cc2)CC1
InChIKey: CVFGOMDPOQIAPD-RUZDIDTESA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 557.72, ALogP 4.2, HBA 7, HBD 3, PSA 96.6, QED 0.3
Compound (SMILES): CC(C)NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1
InChIKey: KPIMNRSCWULJDU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 426.55, ALogP 2.77, HBA 6, HBD 3, PSA 93.36, QED 0.58
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4cccc(O)c4)O[C@@]1(C3)O2
InChIKey: WQEXBJWFPAMSGJ-HLGBLHBBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to PKC alpha C1A peptide
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 490.59, ALogP 3.8, HBA 8, HBD 2, PSA 111.52, QED 0.46
Compound (SMILES): O=C1C[C@H](CO)OC(=O)C[C@H]2CCC[C@]3(C[C@@H](C[C@@H](CCCCc4ccccc4)O3)O1)O2
InChIKey: WUXPTIWFTBYPCX-ANOZEODCSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of [3H]PDBu binding to PKCtheta C1B peptide
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.54, ALogP 3.45, HBA 7, HBD 1, PSA 91.29, QED 0.53
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F
InChIKey: BXNRVJLIEMQDOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 510.64, ALogP 4.1, HBA 7, HBD 0, PSA 95.12, QED 0.41
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cn1
InChIKey: OAFSUCMIFLKJKF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.64, ALogP 3.36, HBA 8, HBD 0, PSA 108.01, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2csc(C(C)C)c2)CCCCC1
InChIKey: VRNWLEQMSWZOOX-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 464.62, ALogP 5.01, 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(C(C)C)cs2)CCCCC1
InChIKey: OXQSNTNDUWRUOE-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 464.62, ALogP 5.01, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): COc1cccc(Nc2nc(N3CCOCC3)nc3c2cnn3C)c1
InChIKey: PVQFMGYIWGTZOO-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 340.39, ALogP 1.95, HBA 8, HBD 1, PSA 77.33, QED 0.78
Compound (SMILES): COc1cccc(Nc2nc(N3CCC(O)CC3)nc3c2cnn3C)c1
InChIKey: GWIDZGGWGHKILR-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 354.41, ALogP 2.08, HBA 8, HBD 2, PSA 88.33, QED 0.74
Compound (SMILES): CCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1
InChIKey: VZGCIEKBRKOJIN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 498.65, ALogP 3.06, HBA 10, HBD 1, PSA 84.87, QED 0.55
Compound (SMILES): CC1(C)Cc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: VMJDMKVIAXKXGU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.63, ALogP 2.95, HBA 9, HBD 1, PSA 75.64, QED 0.61
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)Oc1ccccc1
InChIKey: IVTLKVFNSBDYFY-RBUKOAKNSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay
Measurement: Kd = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 337.42, ALogP 2.88, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): COc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1C
InChIKey: ISHYYUYNFLXJQS-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.55, ALogP 3.95, HBA 8, HBD 2, PSA 126.39, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(F)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: DCRLONDGVUVHIO-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 525.38, ALogP 4.53, HBA 7, HBD 2, PSA 117.16, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: QLLGDDRKJWNGDY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.37, ALogP 3.69, HBA 7, HBD 1, PSA 82.74, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIKey: LREVIJYCPJFWRX-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.37, ALogP 3.69, HBA 7, HBD 1, PSA 82.74, QED 0.43
Compound (SMILES): CS(=O)(=O)NC(=O)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: PISWOFOEBOEMFE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 531.5, ALogP 3.07, HBA 7, HBD 2, PSA 99.6, QED 0.58
Compound (SMILES): O=C(NCC(F)(F)F)C1(c2ccccc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: WNHDZTYQHQPEDC-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 535.43, ALogP 4.67, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1ccc(F)cc1
InChIKey: IRRIBWMUPMJWTM-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 478.59, ALogP 4.5, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): OCc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: DTOCXHSGGVEJTC-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 490.63, ALogP 3.85, HBA 8, HBD 3, PSA 90.74, QED 0.33
Compound (SMILES): Cc1csc2ncnc(N3CCC(NCC(O)COc4ccccc4)CC3)c12
InChIKey: QXTKUULGJYJUIB-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.53, ALogP 3, HBA 7, HBD 2, PSA 70.51, QED 0.64
Compound (SMILES): Cc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)cc4)CC3)c12
InChIKey: UUQDFZFJDFMLHW-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.53, ALogP 2.7, HBA 8, HBD 3, PSA 90.74, QED 0.55
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccccc1
InChIKey: KYOXLEZIYMUPQI-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 499.57, ALogP 4.86, HBA 8, HBD 0, PSA 82.37, QED 0.34
Compound (SMILES): CCCc1c(-c2nc(C(C)(C)C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: MSUFBWVSDWBCPP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 517.63, ALogP 5.31, HBA 9, HBD 0, PSA 94.99, QED 0.3
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ncccc32)c2ccccc(OCCCN(C)C)c1-2
InChIKey: BOGKUOUVWUICFV-HKWRFOASSA-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 387.48, ALogP 4.32, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ncc(F)cc32)c2ccccc(OCCCN3CCOCC3)c1-2
InChIKey: BUDGSBIZCIHODS-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.51, ALogP 4.23, HBA 5, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(NS(=O)(=O)c4ccc(OC)cc4)c3)cn3ccnc23)cc1
InChIKey: UZIXWZAHJXLPPY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 501.57, ALogP 4.96, HBA 8, HBD 2, PSA 106.85, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(NS(=O)(=O)c4cccnc4)c3)cn3ccnc23)cc1
InChIKey: RVRVNDPJMUXRRH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 472.53, ALogP 4.34, HBA 8, HBD 2, PSA 110.51, QED 0.36
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCCc4cc(Br)ccc43)C2)n1C
InChIKey: LJOIJDZCFSDRBE-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.48, ALogP 5, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCCc4ccc(Br)cc43)C2)n1C
InChIKey: MKRKVCYLRHDJLG-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 502.48, ALogP 5, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): O=C(NCCCCN1CCN(c2cc3ccc2CCc2ccc(cc2)CC3)CC1)c1cc2ccccc2s1
InChIKey: HIGILHVUMICSAW-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 523.75, ALogP 6.12, HBA 4, HBD 1, PSA 35.58, QED 0.3
Compound (SMILES): Cc1ccc(C)c(N2CCN(CCCCNC(=O)c3cc4ccccc4s3)CC2)c1
InChIKey: CEGIBPCCIZOPHK-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.61, ALogP 4.85, HBA 4, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)N(C)CCN
InChIKey: USAGNUHVPXEJPT-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 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 498.63, ALogP 5.31, HBA 5, HBD 3, PSA 105.28, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/Nc1nc2ccccc2nc1Cc1ccccc1
InChIKey: ORZSUUIBWKRSJB-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 358.47, ALogP 5.04, HBA 5, HBD 1, PSA 50.17, QED 0.4
Compound (SMILES): c1ccc(Cc2nc3ccccc3n3c(-c4ccccc4)nnc23)cc1
InChIKey: UJVXUHMTVCXBEU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 336.4, ALogP 4.54, HBA 4, HBD 0, PSA 43.08, QED 0.49
Compound (SMILES): Cc1ccc(C(O)(c2nc3ccccc3s2)C2CC2)c(C)c1
InChIKey: PZJDSSBDEFJKFP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 309.43, ALogP 4.56, HBA 3, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): CC(O)(c1ccc2ccccc2c1)c1nc2ccccc2s1
InChIKey: ZOHCEYGJHAVSKT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 305.4, ALogP 4.71, HBA 3, HBD 1, PSA 33.12, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(c1)C(O)(c1nc3ccccc3s1)CCC2
InChIKey: VIQVONFMEPKNOB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Positive allosteric modulation of calcium sensing receptor by cell based assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.43, ALogP 4.49, HBA 3, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CS(=O)(=O)Cc1ccc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cc1
InChIKey: VJISUJZHUGWEPY-VTYHHJSWSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 428.55, ALogP 2.9, HBA 5, HBD 1, PSA 89.7, QED 0.73
Compound (SMILES): Cn1cc(CN2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cn1
InChIKey: UXSVZYNPXQBZKE-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 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 340.43, ALogP 2.09, HBA 5, HBD 1, PSA 73.38, QED 0.9
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccnc(N)c4)cc3C)cc2)c(Cl)c1
InChIKey: XHLCQIDTHMOIJG-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 536.5, ALogP 7, HBA 5, HBD 2, PSA 83.39, QED 0.21
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4cncnc4)cc3C)cc2)c(Cl)c1
InChIKey: ZZSISKROUSJEHP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 522.48, ALogP 6.81, HBA 5, HBD 1, PSA 70.26, QED 0.23
Compound (SMILES): Cc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: KUJFUTJUYANNOM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.49, ALogP 5.54, HBA 6, HBD 2, PSA 92.93, QED 0.38
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2)c(C(=O)O)c1
InChIKey: FGMAGPJBGACOHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 451.49, ALogP 5.24, HBA 7, HBD 2, PSA 102.16, QED 0.36
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1)N(C(C)=O)c1ccccc1-2
InChIKey: ZFFKDAPQAHQOFU-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 390.47, ALogP 4.26, HBA 6, HBD 0, PSA 68.21, QED 0.49
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccccn1)N(C(C)=O)c1ccccc1-2
InChIKey: UKBNWFLFPSDVEU-IBGZPJMESA-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 391.46, ALogP 3.66, HBA 7, HBD 0, PSA 81.1, QED 0.5
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1OCCC)N(C(C)=O)c1ccccc1-2
InChIKey: URRABKAIJCGFKU-QHCPKHFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 448.55, ALogP 5.05, HBA 7, HBD 0, PSA 77.44, QED 0.37
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cc(Cl)ccc1OC
InChIKey: ARAZRORIKVPFFZ-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.93, ALogP 4.76, HBA 7, HBD 0, PSA 77.44, QED 0.54
Compound (SMILES): COc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1
InChIKey: YFNXTWZCLSFEIS-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 394.46, ALogP 3.71, HBA 7, HBD 0, PSA 77.44, QED 0.63
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1ccccc1F)N(C(C)=O)c1ccccc1-2
InChIKey: WYOQSLNBRLDANO-SFHVURJKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 382.42, ALogP 3.84, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(OCC)cc3Cl)nc(-c3ccccn3)n2)s1
InChIKey: NGXKEJZXKUOJCM-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 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 451.98, ALogP 6.2, HBA 7, HBD 1, PSA 72.82, QED 0.34
Compound (SMILES): Nc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1
InChIKey: OVAQICUQLITTBB-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 365.85, ALogP 4.56, HBA 6, HBD 1, PSA 77.58, QED 0.58
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1
InChIKey: KQTPOBJEQGKVLE-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 530.63, ALogP 3.45, HBA 9, HBD 2, PSA 107.98, QED 0.5
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(=O)oc3cc(OC)ccc23)cc1
InChIKey: NAWDRIWNBBSYMW-BJMVGYQFSA-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 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 336.34, ALogP 3.71, HBA 5, HBD 0, PSA 65.74, QED 0.4
Compound (SMILES): COc1ccc2c(/C=C/C(=O)c3ccc(OC)c(OC)c3)cc(=O)oc2c1
InChIKey: ZLPXRXAVDIBRCH-XBXARRHUSA-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 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 366.37, ALogP 3.71, HBA 6, HBD 0, PSA 74.97, QED 0.38
Compound (SMILES): O=C(/C=C/c1cc(=O)oc2cc(O)ccc12)c1ccccc1
InChIKey: HHQJGNPKZGDBEQ-RMKNXTFCSA-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 292.29, ALogP 3.39, HBA 4, HBD 1, PSA 67.51, QED 0.46
Compound (SMILES): C=CCCOc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZFYPPLNZRXLUCU-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 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 429.48, ALogP 3.9, HBA 9, HBD 1, PSA 109.29, QED 0.28
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(O/C=C/c3ccccc3)cc2)c2nc(-c3ccco3)nn12
InChIKey: KUNVXAIURIOCAY-SAPNQHFASA-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 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.53, ALogP 5, HBA 9, HBD 1, PSA 109.29, QED 0.31