lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccc(F)cc3)nc(-c3ccccn3)n2)s1
InChIKey: CLYXGFONNACQCT-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.48, ALogP 5.29, HBA 6, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C5CCC4COC5)n3)cc2)cc1OC
InChIKey: JZFIPMXPLAGXPO-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 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 547.62, ALogP 3.4, HBA 10, HBD 2, PSA 123.2, QED 0.45
Compound (SMILES): CC1=NN(c2ccc3c(c2)CCC3)C(=O)/C1=C(/C)NNC(=O)N1CCc2cc(C(=O)O)ccc21
InChIKey: ZVQMLFYTXIMFOF-HMAPJEAMSA-N
Target: Thrombopoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P40238
Assay: Inhibition of human TPOR expressed in human BaF3 cells
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.51, ALogP 3.15, HBA 5, HBD 3, PSA 114.34, QED 0.48
Compound (SMILES): CCOc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: FHBBPYVAONDULV-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 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 403.45, ALogP 3.35, HBA 9, HBD 1, PSA 109.29, QED 0.44
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(OCCF)cc2)c2nc(-c3ccco3)nn12
InChIKey: YIXGUARFUYFZQE-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 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 421.44, ALogP 3.3, HBA 9, HBD 1, PSA 109.29, QED 0.41
Compound (SMILES): CC(C)N1CCC(Oc2cc3cc4n(c3cc2Br)[C@@H](C)CNC4=O)CC1
InChIKey: DNJOROZLUNUHBO-ZDUSSCGKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.35, ALogP 3.96, HBA 4, HBD 1, PSA 46.5, QED 0.82
Compound (SMILES): CC(C)N1CCC(Oc2cc3cc4n(c3cc2Br)[C@@H](C)CN(CC2CC2)C4=O)CC1
InChIKey: PDDXKTLXEAXUKO-INIZCTEOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.44, ALogP 5.08, HBA 4, HBD 0, PSA 37.71, QED 0.61
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: HSINOMROUCMIEA-FGVHQWLLSA-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.66, ALogP 5.36, HBA 3, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): COc1ccc2cc(CNCc3ccccc3)c(-c3ccsc3)nc2c1
InChIKey: XMKMXRAPYUXWLB-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.48, ALogP 5.26, HBA 4, HBD 1, PSA 34.15, QED 0.51
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)c(F)c21
InChIKey: MYHILGOTSGIDBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(F)c21
InChIKey: VNARQPRRKFLRCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cc2c(cc1OCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIKey: QHUHMRAZOMFJRX-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 = 0.517 nM (pChEMBL 9.289999961853027)
Descriptors: MW 433.53, ALogP 4.12, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1cc2c(cc1OCCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIKey: MGUCYNMYMMBXDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 0.812 nM (pChEMBL 9.09000015258789)
Descriptors: MW 447.55, ALogP 4.51, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): COc1cccc(Oc2ccc(CN3C(=O)C(=O)c4cc(OC(F)(F)F)ccc43)cc2)n1
InChIKey: VYEDGEPKYUNSFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 444.37, ALogP 4.51, HBA 6, HBD 0, PSA 77.96, QED 0.52
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Oc3nccs3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: MWENRUWLOQDQFN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulation of muscarinic M5 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium mobilization after 1 hr by FLIPR assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 420.37, ALogP 4.56, HBA 6, HBD 0, PSA 68.73, QED 0.57
Compound (SMILES): CC(C)=CCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: KWRLMHWUPSNNAP-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 332.45, ALogP 4.61, HBA 2, HBD 1, PSA 48.02, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: LFENHTSOAKQXAX-DEDYPNTBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.57, ALogP 6.34, HBA 2, HBD 1, PSA 48.02, QED 0.44
Compound (SMILES): CCCCCCCCn1cc(CC(=O)N(CC)CC)c2cc(-c3cccc(OC)c3)ccc21
InChIKey: NEPXZIQLNWQNTL-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.65, ALogP 7.09, HBA 3, HBD 0, PSA 34.47, QED 0.26
Compound (SMILES): CCCCCCCCn1cc(CC(=O)N(CC)CC)c2cc(-c3cccc(OCC)c3)ccc21
InChIKey: FTIIQXUEAVOIDW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.68, ALogP 7.48, HBA 3, HBD 0, PSA 34.47, QED 0.23
Compound (SMILES): N=C(N)N1CCN(Cc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: MVZWLFHVMJCBJC-INIZCTEOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP -0.77, HBA 7, HBD 4, PSA 153.46, QED 0.35
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N[C@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: NBEPHJTXONMPGQ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.47, ALogP -0.73, HBA 7, HBD 4, PSA 153.46, QED 0.33
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccnc3ccccc23)CC1
InChIKey: OCTVWEVIBKBYAN-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 394.91, ALogP 3.11, HBA 4, HBD 1, PSA 62.46, QED 0.74
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2cnnc3ccccc23)CC1
InChIKey: ZUEHQYQGGOAIRP-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 21233 nM (pChEMBL 4.670000076293945)
Descriptors: MW 395.89, ALogP 2.5, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(N3CCOCC3)cc2)CC1
InChIKey: RXJMUKVOEAYTKY-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.46, ALogP 2.05, HBA 4, HBD 2, PSA 73.91, QED 0.86
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: UMXCVEHDFUBEMH-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 320.35, ALogP 2.12, HBA 4, HBD 2, PSA 104.58, QED 0.65
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(=O)OC)cc2)CC1
InChIKey: GNEUFGISXKMMKV-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 333.39, ALogP 2, HBA 4, HBD 2, PSA 87.74, QED 0.83
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(C#N)c(N)c3c2OCCO3)CC1
InChIKey: KLJXEYLHIBONBN-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 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 373.45, ALogP 2.58, HBA 7, HBD 1, PSA 97.81, QED 0.6
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(NC)c3c2OCCO3)CC1
InChIKey: FUVDNPHAHOZLFG-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 362.47, ALogP 3.17, HBA 6, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3nc(-c4ccccn4)cs3)CC2)CN1c1ccccn1
InChIKey: DIKNQMIECYMTBP-CIEDQVTBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 421.53, ALogP 4.6, HBA 7, HBD 1, PSA 80.24, QED 0.65
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ccn(-c4ccccc4F)n3)CC2)CN1c1ccccn1
InChIKey: SORUAQXDUCAYCF-QBNMFFNISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 421.48, ALogP 4.4, HBA 6, HBD 1, PSA 72.28, QED 0.66
Compound (SMILES): CCNC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1
InChIKey: DZGPQCOEPODXIA-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.52, ALogP 2.38, HBA 6, HBD 3, PSA 93.36, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1)c1ccccc1
InChIKey: YTKKDDPGXMBSNV-KRWDZBQOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 488.62, ALogP 4.12, HBA 6, HBD 3, PSA 93.36, QED 0.38
Compound (SMILES): C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C(=O)OC
InChIKey: JVQOVXPSHOWVQH-ZSGULCPNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.68, ALogP 6.49, HBA 4, HBD 0, PSA 60.44, QED 0.33
Compound (SMILES): CC1(C)CC[C@@H]2CC(=O)O[C@@H](CO)CC(=O)O[C@@H]3C[C@@H](CCCCc4ccccc4)O[C@@]1(C3)O2
InChIKey: MCIAOHYVDXDCLF-HLGBLHBBSA-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 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 474.59, ALogP 4.09, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Nc3nc4cccc(Cl)c4o3)cc1)nn2[C@H]1CC[C@H](N2CCOCC2)CC1
InChIKey: HAJVSTFCLZBFNA-MXVIHJGJSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 545.05, ALogP 5.43, HBA 10, HBD 2, PSA 120.15, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)=O)cc(C(C)(C)C)c2)CCCCC1
InChIKey: WSTPAMKJZDFYIN-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.66, ALogP 5.32, HBA 4, HBD 3, PSA 78.43, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(Br)c(C(C)(C)C)c2)CCCCC1
InChIKey: PTURBKWZTAUMDP-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 551.52, ALogP 5.88, HBA 3, HBD 3, PSA 61.36, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cn(CC(C)(C)C)nn2)CC1
InChIKey: ZDWBVXDYSLNIIX-RBUKOAKNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 435.52, ALogP 2.29, HBA 6, HBD 3, PSA 92.07, QED 0.56
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c23)CO1
InChIKey: SDINLSRHPVITGT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 484.63, ALogP 2.67, HBA 10, HBD 1, PSA 84.87, QED 0.59
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: YWYBNQHTZBGHTD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 482.65, ALogP 3.34, HBA 9, HBD 1, PSA 75.64, QED 0.59
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccs1
InChIKey: PCBNATMSIHZKCV-DOTOQJQBSA-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 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 327.45, ALogP 2.58, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1)O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: PMTJTOSHJSYWNV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 337.42, ALogP 3.34, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: XJMWSIAJCSHRJK-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 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 336.44, ALogP 2.91, HBA 3, HBD 2, PSA 57.26, QED 0.9
Compound (SMILES): Cc1cnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)nc1Oc1c(C)cc(C#N)cc1Cl
InChIKey: HHWIGJYKVRTBFJ-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 476.97, ALogP 4.59, HBA 7, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): COc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: QVDWPWSANSQTHD-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 458.52, ALogP 3.64, HBA 8, HBD 2, PSA 126.39, QED 0.55
Compound (SMILES): OC(c1cnc(N2CCN(c3ccc(F)cc3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: ZCYSGYHHWCCVMB-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 429.36, ALogP 3.92, HBA 5, HBD 1, PSA 39.6, QED 0.75
Compound (SMILES): OC(c1cnc(N2CCN(c3ccc(F)c(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: DLVAVGVFJYDHIS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 447.35, ALogP 4.06, HBA 5, HBD 1, PSA 39.6, QED 0.72
Compound (SMILES): O=C(O)C1(c2ccc(F)cc2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: CPTJHBOWURJWMS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 472.38, ALogP 4.22, HBA 5, HBD 2, PSA 73.66, QED 0.65
Compound (SMILES): OC(c1cnc(N2CCC(c3nnn[nH]3)(c3ccccc3F)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: LEKSPQJFPLQUBN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.41, ALogP 3.69, HBA 7, HBD 2, PSA 90.82, QED 0.54
Compound (SMILES): OC(CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1)COc1cccc(OC(F)(F)F)c1
InChIKey: YCMOYOHTIKWGSW-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 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 544.6, ALogP 5.26, HBA 8, HBD 2, PSA 79.74, QED 0.3
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)ccc1O
InChIKey: JAWXHDKXUFJTPJ-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 512.66, ALogP 3.62, HBA 10, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): Cc1c(-c2ccccc2)sc2ncnc(N3CCC(NCC(O)COc4ccccc4)CC3)c12
InChIKey: VLQAHAVILYINEC-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 474.63, ALogP 4.67, HBA 7, HBD 2, PSA 70.51, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1CCCO
InChIKey: JOVIZXAUFBIUJG-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 481.55, ALogP 3.12, HBA 9, HBD 1, PSA 102.6, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1COC
InChIKey: OIFLBPHEULNEGU-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.52, ALogP 3.34, HBA 9, HBD 0, PSA 91.6, QED 0.47
Compound (SMILES): CCCc1noc(-c2c(C(=O)OCC)c3c(-c4ccccc4)cc(N4CCOCC4)nn3c2CCC)n1
InChIKey: IKTGWCGZNVABQC-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.6, ALogP 4.97, HBA 9, HBD 0, PSA 94.99, QED 0.3
Compound (SMILES): CCCc1c(-c2nc(C(C)C)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: YNQCQGHUKRZKFS-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 503.6, ALogP 5.14, HBA 9, HBD 0, PSA 94.99, QED 0.31
Compound (SMILES): Cc1cc(/C=C2/C(=O)Nc3ccc(F)cc32)c2ccccc(OCCCN(C)C)c1-2
InChIKey: YMXYPDNRDMMODA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.49, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2ccccc(OCCCN(C)C)c1-2
InChIKey: YMXYPDNRDMMODA-STZFKDTASA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.49, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): COCC(=O)Nc1cccc(-c2cn3ccnc3c(Nc3ccc(OC)cc3)n2)c1
InChIKey: UAVIDYPAYSLILU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.44, ALogP 3.73, HBA 7, HBD 2, PSA 89.78, QED 0.49
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN[C@H]2CC[C@]3(c4ccc(C(F)(F)F)cc4)CC23)n1C
InChIKey: VTGDLGOSPAKXEA-RXJZEZJSSA-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.56, ALogP 4.99, HBA 7, HBD 1, PSA 68.77, QED 0.36
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: LOOROOGJSWXTHW-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 473.06, ALogP 6.01, HBA 3, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): Cc1ccc(C)c(C(=O)CCCN2CCC(c3ccc(Cl)cc3)CC2)c1
InChIKey: PZBBMWTZUNRBLR-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.94, ALogP 5.8, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)N(CCCN)C(C)C
InChIKey: YQIHHSYCDLVGOQ-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 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 540.71, ALogP 6.47, HBA 5, HBD 3, PSA 105.28, QED 0.24
Compound (SMILES): C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccc(C)cc1
InChIKey: ZHVNOGFDUXXTAY-OVVQPSECSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 366.47, ALogP 5.37, HBA 4, HBD 1, PSA 50.17, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccc(N)cc1
InChIKey: LFEWWRCELKOMCD-JVWAILMASA-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 367.46, ALogP 4.64, HBA 5, HBD 2, PSA 76.19, QED 0.31
Compound (SMILES): CC(=O)N1CCN(c2cc(Br)c3nc(C(=O)NCc4ccc(F)cc4)c(O)c(=O)n3c2)CC1
InChIKey: AVEADFUBEJNYMC-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 518.34, ALogP 1.9, HBA 7, HBD 2, PSA 107.25, QED 0.55
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccn2)c1
InChIKey: UEAVWGGGKFMVLR-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 = 3159 nM (pChEMBL 5.5)
Descriptors: MW 337.42, ALogP 2.75, HBA 4, HBD 1, PSA 68.45, QED 0.91
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: RLYMZSRJLRBKEY-DABQJJPHSA-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 = 12589 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.34, ALogP 1.79, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC2CC2)c1
InChIKey: AQEIRYQRLMXQPR-SCAQPMJSSA-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 = 6691 nM (pChEMBL 5.170000076293945)
Descriptors: MW 300.4, ALogP 2.57, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): O=c1c(O)c(-c2ncc(Cc3ccc(F)cc3)o2)nc2c(I)cc(N3CCOCC3)cn12
InChIKey: JUZRETXRNBMUFO-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548.31, ALogP 3.23, HBA 8, HBD 1, PSA 93.1, QED 0.39
Compound (SMILES): CC(=O)NCc1ccccc1-c1ccc(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
InChIKey: XMURKBGOEUGSJM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 591.58, ALogP 7.66, HBA 4, HBD 2, PSA 73.58, QED 0.17
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4c(c3)OCCO4)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: PVIOPFGRAVVJCG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 471.51, ALogP 5.38, HBA 7, HBD 2, PSA 94.84, QED 0.39
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4nccnc4c3)c(C)nn2-c2ccccc2C)c(C(=O)O)c1
InChIKey: MCOJHKJMTCBWSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at adenosine A1 receptor by cAMP assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 465.51, ALogP 5.55, HBA 7, HBD 2, PSA 102.16, QED 0.34
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccccc1F)N(C(C)=O)c1ccccc1-2
InChIKey: OIKHTICIHGEDLI-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 408.46, ALogP 4.4, HBA 6, HBD 0, PSA 68.21, QED 0.47
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)N(C(C)=O)c1ccccc1-2
InChIKey: YPFAEOXYUSRTJQ-AIGDTVQASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.51, ALogP 4.6, HBA 6, HBD 0, PSA 68.21, QED 0.45
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(I)o1
InChIKey: TWELIANBHRDQBN-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.31, ALogP 4.29, HBA 7, HBD 0, PSA 81.35, QED 0.4
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(Cl)cc1
InChIKey: HETOKPFUPQIXHC-IBGZPJMESA-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 412.9, ALogP 4.75, HBA 6, HBD 0, PSA 68.21, QED 0.58
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1cccnc1
InChIKey: JNJMEAPDQDNTJH-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 393.47, ALogP 3.88, HBA 7, HBD 0, PSA 81.1, QED 0.62
Compound (SMILES): CCCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1sccc1C
InChIKey: WKLYGTUYKOYTIJ-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 412.54, ALogP 4.85, HBA 7, HBD 0, PSA 68.21, QED 0.57
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccccc3F)nc(-c3ccccn3)n2)s1
InChIKey: RBHRYULFBALLFE-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 391.48, ALogP 5.29, HBA 6, HBD 1, PSA 63.59, QED 0.48
Compound (SMILES): CCCNc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1
InChIKey: OLCDRAPKIGNBKF-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 407.93, ALogP 5.8, HBA 6, HBD 1, PSA 63.59, QED 0.44
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIKey: OSEKXTTWKHKJPC-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.59, ALogP 2.88, HBA 9, HBD 3, PSA 124.97, QED 0.45
Compound (SMILES): CCCOc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ASXRMCQWZWYZGG-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 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 417.47, ALogP 3.74, HBA 9, HBD 1, PSA 109.29, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: AGHKEJJPPICBKN-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 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 417.47, ALogP 3.74, HBA 9, HBD 1, PSA 109.29, QED 0.43
Compound (SMILES): O=C1NCCn2c1cc1cc(OC3CCN(CC4CC4)CC3)ccc12
InChIKey: HBHVWXDHDUQMRV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 339.44, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.93
Compound (SMILES): O=C1NCCn2c1cc1cc(OCCCN3CCCCC3)ccc12
InChIKey: DDZUOFCXBAZBJH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): C[C@H]1CCCN1CCCOc1ccc2c(c1)cc1n2CCNC1=O
InChIKey: HXPHDFPROQRYEG-AWEZNQCLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.43, ALogP 2.64, HBA 4, HBD 1, PSA 46.5, QED 0.86
Compound (SMILES): COc1ccc2cc(CNCc3ccc(C)cc3)c(-c3ccsc3)nc2c1
InChIKey: WCYMWGVDNSBWIF-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 374.51, ALogP 5.57, HBA 4, HBD 1, PSA 34.15, QED 0.48
Compound (SMILES): COc1ccc(CNCc2cc3ccc(OC)cc3nc2-c2ccsc2)cc1
InChIKey: KIHUWHWAPOQHKO-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.51, ALogP 5.27, HBA 5, HBD 1, PSA 43.38, QED 0.47
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)c(F)c21
InChIKey: AZXRALDDIQIHKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.568 nM (pChEMBL 9.25)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)c(F)c21
InChIKey: ZFCBHUHHDNYZEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.904 nM (pChEMBL 9.039999961853027)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1ccc2c(c1)C=Nc1ccccc1C2
InChIKey: UEPSNNTWMCXJDD-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 = 933 nM (pChEMBL 6.03000020980835)
Descriptors: MW 279.34, ALogP 3.91, HBA 3, HBD 0, PSA 38.66, QED 0.67
Compound (SMILES): CCCCCCCCn1ccc2cc(-c3cccc(C)c3)ccc21
InChIKey: DQZSPIRVZCHSPR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.49, ALogP 6.98, HBA 1, HBD 0, PSA 4.93, QED 0.39
Compound (SMILES): CCCCCCCCn1cc(CC(=O)N(C)C)c2cc(-c3cccc(C)c3)ccc21
InChIKey: BFZPGLPDBTVKOI-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 404.6, ALogP 6.61, HBA 2, HBD 0, PSA 25.24, QED 0.35
Compound (SMILES): N=C(N)N1CCN(Cc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: MVZWLFHVMJCBJC-MRXNPFEDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP -0.77, HBA 7, HBD 4, PSA 153.46, QED 0.35
Compound (SMILES): N=C(N)N1CCN(CCc2cn(CC(=O)N[C@@H](C(=O)O)c3ccccc3)nn2)CC1
InChIKey: NBEPHJTXONMPGQ-QGZVFWFLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alphaVbeta3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP -0.73, HBA 7, HBD 4, PSA 153.46, QED 0.33
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccnc3ccnn23)CC1
InChIKey: UDQKETYUWNMMCQ-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 3321 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.87, ALogP 1.6, HBA 6, HBD 1, PSA 79.76, QED 0.74
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc[nH]c23)CC1
InChIKey: AXZWPTHKGPEBOZ-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 384.87, ALogP 1.83, HBA 5, HBD 2, PSA 91.14, QED 0.72
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIKey: JHLVMELXEIWSHG-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 319.36, ALogP 1.91, HBA 3, HBD 3, PSA 98.74, QED 0.79
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(O)cc2)CC1
InChIKey: AGRIEKMAWYPDPT-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 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 291.35, ALogP 1.91, HBA 3, HBD 3, PSA 81.67, QED 0.74
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1
InChIKey: FNBANQSTHAJBET-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.34, ALogP 2.35, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(C)c(N)c3c2OCCO3)CC1
InChIKey: JJARXLKFWJOGGB-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 362.47, ALogP 3.02, HBA 6, HBD 1, PSA 74.02, QED 0.62
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(NC)c3c2OCCO3)CC1
InChIKey: WKWADEWWLCVVLF-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 = 0.577 nM (pChEMBL 9.239999771118164)
Descriptors: MW 396.92, ALogP 3.82, HBA 6, HBD 1, PSA 60.03, QED 0.71
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3ncc(-c4ccccc4F)cn3)CC2)CN1c1ccccn1
InChIKey: MZFMBOKCMXXDKK-WVQHILGCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 433.49, ALogP 4.68, HBA 6, HBD 1, PSA 80.24, QED 0.63
Compound (SMILES): O=C1O[C@]2(CC[C@H](CNc3cnn(-c4ccccc4F)c3)CC2)CN1c1cncnc1
InChIKey: HLPHLGNPJPSUFS-CIEDQVTBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 422.46, ALogP 3.8, HBA 7, HBD 1, PSA 85.17, QED 0.67
Compound (SMILES): COC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZJFVRVHCJJOACM-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 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 542.64, ALogP 2.55, HBA 7, HBD 1, PSA 93.63, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NC5CCc6ccccc65)sc34)cc2)CC1
InChIKey: NDFMIWWDBGJKJR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.63, ALogP 4.05, HBA 6, HBD 3, PSA 93.36, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NC5CCCc6ccccc65)sc34)cc2)CC1
InChIKey: VVVVEPWMNMVUNM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 514.66, ALogP 4.44, HBA 6, HBD 3, PSA 93.36, QED 0.37
Compound (SMILES): CN1CCC(N2CCC(n3nc(-c4ccc(Nc5nc6cccc(Cl)c6o5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: LDLBFITVAGVRNV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 558.09, ALogP 5.34, HBA 10, HBD 2, PSA 114.16, QED 0.3
Compound (SMILES): Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1
InChIKey: NZQKBSXOPCGJGL-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.65, ALogP 3.96, HBA 7, HBD 0, PSA 95.12, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccs2)CCCCC1
InChIKey: ABTRYYRXKMVKDI-VQTJNVASSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 422.54, ALogP 3.88, HBA 4, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccc(C(C)C)s2)CCCCC1
InChIKey: VAKVQVZZOBILEV-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.62, ALogP 5.01, HBA 4, HBD 3, PSA 61.36, QED 0.49
Compound (SMILES): c1nc(NCCN2CCOCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCOC4
InChIKey: IAASVKRMFFCTBS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 1765 nM (pChEMBL 5.75)
Descriptors: MW 456.57, ALogP 1.89, HBA 10, HBD 1, PSA 84.87, QED 0.62
Compound (SMILES): CN1Cc2c(N3CCOCC3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2CC1(C)C
InChIKey: IUXAQCNYBMAYCZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 3697 nM (pChEMBL 5.429999828338623)
Descriptors: MW 497.67, ALogP 2.59, HBA 10, HBD 1, PSA 78.88, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: SWAPELXGNLSFEZ-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 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.32, ALogP 4.1, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Br)cc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIKey: ZWXIQEUZDPMEKN-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 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 415.34, ALogP 3.67, HBA 3, HBD 2, PSA 57.26, QED 0.8
Compound (SMILES): COc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: QBVPZFQWBKTFNA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 537.42, ALogP 4.4, HBA 8, HBD 2, PSA 126.39, QED 0.45
Compound (SMILES): COc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Cl
InChIKey: NDOMDMSDXSLLHI-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 492.97, ALogP 4.29, HBA 8, HBD 2, PSA 126.39, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: WNJLSYBWYSVWSL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.46, ALogP 3.19, HBA 7, HBD 1, PSA 73.74, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIKey: RQTMJKBJDFCKEP-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 489.46, ALogP 3.19, HBA 7, HBD 1, PSA 73.74, QED 0.67
Compound (SMILES): NC(=O)C1(c2cccc(C(=O)O)c2)CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: WNFAQVLTRONMFD-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.42, ALogP 3.18, HBA 6, HBD 3, PSA 116.75, QED 0.55