lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCn1cc(CC(=O)OCC)c2cc(-c3cccc(C)c3)ccc21
InChIKey: WUJQRINCIKGQRT-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 405.58, ALogP 7.08, HBA 3, HBD 0, PSA 31.23, QED 0.25
Compound (SMILES): Cc1ccc2c(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)ncnc2c1
InChIKey: MMAZDTWBRWNILS-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 3203 nM (pChEMBL 5.489999771118164)
Descriptors: MW 409.92, ALogP 2.81, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3cc(F)ccc23)CC1
InChIKey: ZYINRHAXTWJDLL-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.88, ALogP 2.64, HBA 5, HBD 1, PSA 75.35, QED 0.71
Compound (SMILES): NC[C@@H](C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: SBRSSMHWCHVBFI-MRXNPFEDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.87, ALogP 2, HBA 5, HBD 2, PSA 91.14, QED 0.72
Compound (SMILES): NC[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: IYQSFRNHWXBIKV-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.9, ALogP 2.08, HBA 5, HBD 2, PSA 91.14, QED 0.69
Compound (SMILES): CC(=O)N1CCN(CC(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIKey: BXLCXSJDFZQCTQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.48, ALogP 1.86, HBA 5, HBD 2, PSA 94.22, QED 0.68
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1
InChIKey: CHOHWMGAQRIMFF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 371.36, ALogP 3.11, HBA 3, HBD 2, PSA 70.67, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)C2C[C@H](C[C@H]2CCc2ccccc2O)[C@@H]1C(=O)O.O=C(O)C(F)(F)F
InChIKey: IAIIAKWMKSOQCS-CBUUNMMOSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 319.36, ALogP 1.46, HBA 4, HBD 4, PSA 120.85, QED 0.65
Compound (SMILES): N[C@]1(C(=O)O)C2C[C@H](C[C@H]2CCc2ccc(Cl)cc2)[C@@H]1C(=O)O.O=C(O)C(F)(F)F
InChIKey: CTBQHPNXANWUJB-PLYBGCPISA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 337.8, ALogP 2.41, HBA 3, HBD 3, PSA 100.62, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: ABMNQNSOKQTPIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 424.67, ALogP 8.24, HBA 3, HBD 1, PSA 34.15, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: DRMLPYAZATVYKZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 410.65, ALogP 7.85, HBA 3, HBD 1, PSA 34.15, QED 0.32
Compound (SMILES): CC(C)(C)c1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1CNC1CC1
InChIKey: QUONZMNJPNZJQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.59, ALogP 3.11, HBA 6, HBD 3, PSA 102.04, QED 0.63
Compound (SMILES): CCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIKey: ZIJDSUWMPDUJQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.58, ALogP 2.97, HBA 6, HBD 3, PSA 102.04, QED 0.64
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(-c3ccccc3)cc2)Cc2ccccc2)c1
InChIKey: QDCOBOSWJOHAMN-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 540.69, ALogP 4.72, HBA 7, HBD 0, PSA 76.26, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CC1
InChIKey: HQKMGBJLQVCDTB-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 444.57, ALogP 4.24, HBA 3, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)ccn2)CC1
InChIKey: VMNLOHRLVJTMIX-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.53, ALogP 3.34, HBA 4, HBD 3, PSA 74.25, QED 0.6
Compound (SMILES): Cn1ncc2c(NCC(C)(C)CO)nc(-c3cccc4[nH]ncc34)nc21
InChIKey: ROHHOJPPPCTPKV-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 351.41, ALogP 2.34, HBA 7, HBD 3, PSA 104.54, QED 0.51
Compound (SMILES): CN1CCC(Nc2nc(-c3cccc4[nH]ncc34)nc3c2cnn3C)CC1
InChIKey: RRMAFHAVOVQQDO-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 362.44, ALogP 2.41, HBA 7, HBD 2, PSA 87.55, QED 0.58
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCCCN5CCCC5=O)ncnc4c3c2C1
InChIKey: YFBAOXITVIDIPH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A4 expressed in yeast
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.67, ALogP 4.02, HBA 8, HBD 1, PSA 83.48, QED 0.52
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1
InChIKey: JKGFOIGGPUTHIY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 462.58, ALogP 3.93, HBA 9, HBD 1, PSA 85.29, QED 0.49
Compound (SMILES): O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: IIQUYGWWHIHOCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged full length ABL1 allosteric site expressed in baculovirus expression system by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.38, ALogP 3.51, HBA 6, HBD 3, PSA 96.37, QED 0.54
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cc(Cl)cc(C(N)=O)c3)CC2)n1
InChIKey: SAUZDBSPSHBLOV-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 476.97, ALogP 4.59, HBA 7, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cc(C(N)=O)ccc3Cl)CC2)ncc1Br
InChIKey: CJZOXEUAVOVNKL-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 555.86, ALogP 5.35, HBA 7, HBD 2, PSA 117.16, QED 0.42
Compound (SMILES): OC(c1cnc(N2CCC(c3ccccc3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: YLYHUUBCDDULBV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.38, ALogP 4.84, HBA 4, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): OC(c1cnc(N2CCC(c3cccc(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: FYPIGNKEJXFGSQ-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 428.37, ALogP 4.98, HBA 4, HBD 1, PSA 36.36, QED 0.7
Compound (SMILES): O=C(O)c1ccc(O)cc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: DXTVQMWUIHXZBC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 520.61, ALogP 3.76, HBA 9, HBD 4, PSA 128.04, QED 0.26
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1O
InChIKey: RWNXJFJPPKGVJT-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 492.6, ALogP 3.77, HBA 9, HBD 4, PSA 110.97, QED 0.28
Compound (SMILES): OC(COc1ccccc1)CN1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIKey: BUXFQVNMHIACMH-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.57, ALogP 4.06, HBA 7, HBD 1, PSA 61.72, QED 0.45
Compound (SMILES): OC(COc1ccccc1)CN1CCCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1
InChIKey: MKIHUWQKVGMVRG-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 478.59, ALogP 4.45, HBA 7, HBD 1, PSA 61.72, QED 0.42
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCCCC3)nn12
InChIKey: FFLCIDJLPYYZJY-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 463.58, ALogP 5.3, HBA 7, HBD 0, PSA 73.14, QED 0.42
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N(C)C)nn12
InChIKey: GPCUMIOFOAIHFP-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.51, ALogP 4.37, HBA 7, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)nc(N3CCOCC3)nn12
InChIKey: RVQTWWBCQFZCAA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.54, ALogP 3.54, HBA 9, HBD 0, PSA 95.26, QED 0.47
Compound (SMILES): Cc1cc(/C=C2\C(=O)Nc3ccc(F)cc32)c2ccccc(OCCN3CCOCC3)c1-2
InChIKey: CTTXJZSRPYTLCR-JCMHNJIXSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.5, ALogP 4.44, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Nc2nc(-c3cccnc3)cn3ccnc23)cc1)c1ccccc1
InChIKey: TUVOCSLEDZZBSS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human aurora A
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.45, ALogP 4.79, HBA 6, HBD 2, PSA 84.21, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3ccccc3)C2)n1C
InChIKey: ACFIBJLBHXWBFG-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.56, ALogP 3.92, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2[C@@H]3CC[C@H]2C[C@@H](c2ccc(C(F)(F)F)cc2F)C3)n1C
InChIKey: NWCMUBVTFZOFKO-VBUUOAMHSA-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 509.57, ALogP 5.83, HBA 7, HBD 0, PSA 59.98, QED 0.23
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)ccc1C
InChIKey: UXWPTWPEVCXUAG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to full-length GST-tagged p38alpha by surface plasmon resonance assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 540.71, ALogP 6.35, HBA 5, HBD 3, PSA 91.29, QED 0.23
Compound (SMILES): COc1ccc(/C(C)=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIKey: KZIMYGIAZGHZGV-WPWMEQJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.47, ALogP 5.07, HBA 5, HBD 1, PSA 59.4, QED 0.37
Compound (SMILES): C(=N/Nc1nc2ccccc2nc1Cc1ccccc1)\c1ccccc1
InChIKey: NCVHOMJLEYWEFF-XQNSMLJCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 338.41, ALogP 4.67, HBA 4, HBD 1, PSA 50.17, QED 0.42
Compound (SMILES): CC(C)(CC(O)(CNc1cccc2ncccc12)C(F)(F)F)c1cc(F)ccc1O
InChIKey: BCEBCGJPCPOGCH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells assessed as induction of MMTV promoter activity by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.42, ALogP 5.15, HBA 4, HBD 3, PSA 65.38, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1cccc2nc(C)ccc12)C(F)(F)F
InChIKey: OUFQSIUBFDHEQY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells assessed as induction of MMTV promoter activity by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.48, ALogP 5.76, HBA 4, HBD 2, PSA 54.38, QED 0.45
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c3ccccc3on2c(=O)c1O
InChIKey: JQGGJVMHMXIAHH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.31, ALogP 2.22, HBA 6, HBD 2, PSA 96.84, QED 0.59
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc2c3ccc(N4CCOCC4)cc3on2c(=O)c1O
InChIKey: NPBGLLZHVMYZEW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.42, ALogP 2.05, HBA 8, HBD 2, PSA 109.31, QED 0.5
Compound (SMILES): NC(=O)c1cccc(OC2CCN(Cc3ccccc3)CC2)c1
InChIKey: IDSIUINGWBNUFD-UHFFFAOYSA-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 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 310.4, ALogP 2.83, HBA 3, HBD 1, PSA 55.56, QED 0.92
Compound (SMILES): Cc1ccc([C@@H](C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)cn1
InChIKey: FFCXAJUMJUOFPK-KBMWQNTOSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 365.48, ALogP 3.62, HBA 4, HBD 1, PSA 68.45, QED 0.88
Compound (SMILES): C[C@H](c1ccnc(Cl)c1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: COVZSEBDZICBKI-UEILYKACSA-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 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.89, ALogP 3.97, HBA 4, HBD 1, PSA 68.45, QED 0.79
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(CC(CN)c3ccc(-c4ccccc4Cl)cc3Cl)cc2)c(Cl)c1
InChIKey: POUSUTIZRYXQHT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in phosphate buffer
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 575.36, ALogP 9.02, HBA 3, HBD 1, PSA 44.48, QED 0.19
Compound (SMILES): c1ccc(CN2CCc3sc(OCCCN4CCCCC4)nc3C2)cc1
InChIKey: OAHVKWROMOQIFK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.55, ALogP 3.96, HBA 5, HBD 0, PSA 28.6, QED 0.69
Compound (SMILES): C1CCN(CCCOc2nc3c(s2)CCN(CCCN2CCCCC2)C3)CC1
InChIKey: SPEOAOQMPSITRE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan human histamine H3 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.64, ALogP 3.63, HBA 6, HBD 0, PSA 31.84, QED 0.58
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)[C@H]3C[C@H](O)C[C@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IXAYPVHFYLGKGT-RSKZVPLKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 531.47, ALogP 5.7, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): C=CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(C)=O)cc1
InChIKey: AVHKAPNQTJIMCD-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 420.49, ALogP 4.27, HBA 7, HBD 0, PSA 77.44, QED 0.45
Compound (SMILES): CSc1nnc2c(n1)O[C@@H](c1ccc(C)cc1)N(C(C)=O)c1ccccc1-2
InChIKey: KFWYQGBFJOVYNF-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 378.46, ALogP 4.01, HBA 6, HBD 0, PSA 68.21, QED 0.63
Compound (SMILES): CCCCSc1nnc2c(n1)O[C@@H](c1cccn1C)N(C(C)=O)c1ccccc1-2
InChIKey: MXJTZDOFZDJTPV-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 409.52, ALogP 4.21, HBA 7, HBD 0, PSA 73.14, QED 0.46
Compound (SMILES): CCC(=O)N1c2ccccc2-c2nnc(SC)nc2O[C@H]1c1ccc(OC)c(C)c1
InChIKey: WRHSLNWEGPMRHM-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 422.51, ALogP 4.41, HBA 7, HBD 0, PSA 77.44, QED 0.58
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1cc(Br)ccc1OC)N(C(=O)CC)c1ccccc1-2
InChIKey: MAZHGUAAEJIGCC-NRFANRHFSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 501.41, ALogP 5.26, HBA 7, HBD 0, PSA 77.44, QED 0.44
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](c1ccccn1)N(C(=O)CC)c1ccccc1-2
InChIKey: IHOCIXKYLMLOQP-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.47, ALogP 3.88, HBA 7, HBD 0, PSA 81.1, QED 0.62
Compound (SMILES): C=CCSc1nnc2c(n1)O[C@@H](c1ccccn1)N(C(=O)CC)c1ccccc1-2
InChIKey: ZSPNRRADTKYJMX-FQEVSTJZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 405.48, ALogP 4.05, HBA 7, HBD 0, PSA 81.1, QED 0.47
Compound (SMILES): CCSc1nnc2c(n1)O[C@@H](/C=C/c1ccco1)N(C(C)=O)c1ccccc1-2
InChIKey: UIKPVYIZFRUWKN-DVQDXYAYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of rat mGluR1 expressed in HEK293 cells
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 394.46, ALogP 4.03, HBA 7, HBD 0, PSA 81.35, QED 0.62
Compound (SMILES): CC(C)Nc1ncc(-c2ccnc(-c3ccccc3Cl)n2)s1
InChIKey: UEZBMIQIUOTBJT-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 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 330.84, ALogP 4.74, HBA 5, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3cccnc3)C2=O)CC1
InChIKey: HBRVUVJCCFXDJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.54, ALogP 3.94, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc2n3CCN(Cc3ccncc3)C2=O)CC1
InChIKey: QRYUISZNMDTTDA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-RAMH from human histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.54, ALogP 3.94, HBA 5, HBD 0, PSA 50.6, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](Cl)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SGNJGRJIPDONNA-GKRPYSMHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 408.88, ALogP 3.68, HBA 6, HBD 0, PSA 82.81, QED 0.55
Compound (SMILES): COC(=O)[C@@H]1CC(C(=O)O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GTWQOPBPISKHHC-WOFCABOFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 418.44, ALogP 2.77, HBA 7, HBD 1, PSA 120.11, QED 0.59
Compound (SMILES): Brc1ccc(CCNCc2cc3ccccc3nc2-c2ccsc2)cc1
InChIKey: MZAWFPXCLQLZDG-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 423.38, ALogP 6.06, HBA 3, HBD 1, PSA 24.92, QED 0.38
Compound (SMILES): Oc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccsc3)nc2c1
InChIKey: AOKMPEUHFZVJJB-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 439.38, ALogP 5.76, HBA 4, HBD 2, PSA 45.15, QED 0.38
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4CCO5)CC3)cc21
InChIKey: XPWBSOPMONLBNW-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 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 407.51, ALogP 2.85, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COC5)CC3)cc21
InChIKey: ZYZZJOLJNNFBHS-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 = 0.575 nM (pChEMBL 9.239999771118164)
Descriptors: MW 407.51, ALogP 2.94, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): Cc1c(OCCCN2CCN(c3cccc4ccccc34)CC2)ccc2c1C(=O)NC2
InChIKey: NYXWLYUNZBLYDF-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 = 0.615 nM (pChEMBL 9.210000038146973)
Descriptors: MW 415.54, ALogP 3.98, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): Cc1c(OCCCCN2CCN(c3cccc4ccccc34)CC2)ccc2c1C(=O)NC2
InChIKey: GWGIUBSVFHLVKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 429.56, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1C(=O)N(Cc2ccc(-c3cncnc3)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: CUMKJHUVIMMQMQ-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 399.33, ALogP 3.77, HBA 5, HBD 0, PSA 72.39, QED 0.62
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)nc2)c2ccc(OC(F)(F)F)cc21
InChIKey: RMLPPHYVSXEWLJ-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 356.69, ALogP 3.36, HBA 4, HBD 0, PSA 59.5, QED 0.62
Compound (SMILES): N#Cc1cccc(N2CC3N=C(c4ccccn4)OC3C2)c1
InChIKey: UDDKMAVCHONARO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 290.33, ALogP 1.99, HBA 5, HBD 0, PSA 61.51, QED 0.85
Compound (SMILES): N#Cc1cccc(N2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIKey: AUXZOHKLYLUPRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 316.36, ALogP 3.56, HBA 5, HBD 0, PSA 65.95, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1
InChIKey: LSFHNIREHLCBIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Modulation of human recombinant mGluR5 expressed in CHO cells assessed as inhibition of glutamate-induced response
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 334.35, ALogP 3.7, HBA 5, HBD 0, PSA 65.95, QED 0.71
Compound (SMILES): CCCCCCCCn1cc(CNC(C)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: JMYKKPLWVIFPFM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 390.57, ALogP 6.61, HBA 2, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): CCCCCCCCn1cc(CNS(C)(=O)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: MVZQYKANMPOXMT-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 426.63, ALogP 6.03, HBA 3, HBD 1, PSA 51.1, QED 0.38
Compound (SMILES): N=C(N)NCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: QZIJBVONLSTMRV-UHFFFAOYSA-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 331.34, ALogP -0.62, HBA 6, HBD 4, PSA 150.22, QED 0.39
Compound (SMILES): N=C(N)NCCc1cn(CC(=O)N(CC(=O)O)c2ccccc2)nn1
InChIKey: MTOBNWXWFYFRLY-UHFFFAOYSA-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 345.36, ALogP -0.58, HBA 6, HBD 4, PSA 150.22, QED 0.37
Compound (SMILES): Cc1cccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c12
InChIKey: AXPMISUVMIROHN-GOSISDBHSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 409.92, ALogP 2.81, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): Cc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIKey: BHKMGVUUBYCNLS-LJQANCHMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 409.92, ALogP 2.81, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): NC[C@@H](C(=O)N1CCN(c2ncnc3[nH]cc(Cl)c23)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AWYWQTNURRPJKK-GFCCVEGCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.76, ALogP 3.31, HBA 5, HBD 2, PSA 91.14, QED 0.63
Compound (SMILES): CC(C)c1ccc(C[C@@H](CN)C(=O)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIKey: RGBCOJWNFVRZBN-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 by IMAP assay
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 406.53, ALogP 2.55, HBA 5, HBD 2, PSA 91.14, QED 0.66
Compound (SMILES): CCCCCCCCNC(=O)NC1CCN(C(=O)CC)CC1
InChIKey: QCBCCMKAGKJZIU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 311.47, ALogP 3.05, HBA 2, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CCC(=O)N1CCC(NC(=O)N[C@H]2C[C@@H]2c2ccccc2)CC1
InChIKey: OYKSGXFAHCSZJS-CVEARBPZSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 315.42, ALogP 2.24, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc3ccccc3c2)CC1
InChIKey: TZULJTFMCGRCBK-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 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.41, ALogP 3.36, HBA 2, HBD 2, PSA 61.44, QED 0.91
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C(F)(F)F)CC1
InChIKey: HAMLMZMEEHRTDE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 399.29, ALogP 3.26, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIKey: IZEJBCBZKQOXMT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 455.39, ALogP 3.13, HBA 6, HBD 5, PSA 131.36, QED 0.45
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: LPWONNPEPDHEAI-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human GLT1 expressed in Xenopus laevis Oocytes assessed as reduction of [3H]-glutamate uptake after 10 mins by scintillation counting
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): Cc1ncccc1N1C[C@]2(CC[C@@H](CNc3cnn(-c4ccccc4F)c3)CC2)OC1=O
InChIKey: PKFQIEMWIJWVSK-XZMJRDFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 435.5, ALogP 4.71, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CCCCCCCCCCCCNc1c2c(nc3ccc(OC)cc13)CCCC2.Cl
InChIKey: OGPLWBUXUWFPIK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE after 5 mins
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 396.62, ALogP 7.46, HBA 3, HBD 1, PSA 34.15, QED 0.36
Compound (SMILES): CC(C)NCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C
InChIKey: MLODFBMURSPJAA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.61, ALogP 3.36, HBA 6, HBD 3, PSA 102.04, QED 0.63
Compound (SMILES): CNCc1cn(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F
InChIKey: KZWLGIYYDMZFHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive modulation of GluR1
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.47, ALogP 2.69, HBA 6, HBD 3, PSA 102.04, QED 0.63
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)nc2)CC2CCN(c3ncccn3)CC2)c1
InChIKey: VJMJXVYTFCZQCG-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 575.7, ALogP 1.82, HBA 12, HBD 0, PSA 141.96, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(CC(C)(C)C)c2)CCCCC1
InChIKey: KKVGRVMFGDXUFX-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 486.65, ALogP 5.41, HBA 3, HBD 3, PSA 61.36, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(F)cc(C(C)(C)C)c2)CCCCC1
InChIKey: LLVCNLGAWVMGGI-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 490.61, ALogP 5.26, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cncc(CC(C)(C)C)c2)CC1
InChIKey: WETWCOGJYRYKDB-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 445.55, ALogP 3.64, HBA 4, HBD 3, PSA 74.25, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)c[n+]([O-])c2)CC1
InChIKey: KZOWDSWZTVEAML-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 461.55, ALogP 2.87, HBA 4, HBD 3, PSA 88.3, QED 0.4
Compound (SMILES): Cn1ncc2c(Nc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21
InChIKey: UMAGBLRZYBDBEW-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 419.47, ALogP 3.05, HBA 8, HBD 2, PSA 118.45, QED 0.46
Compound (SMILES): Cn1ncc2c(Oc3ccc(S(C)(=O)=O)cc3)nc(-c3cccc4[nH]ncc34)nc21
InChIKey: OTOJYQAIMJBHSU-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.45, ALogP 3.1, HBA 8, HBD 1, PSA 115.65, QED 0.47
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: IKADFHCDTYOPKD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 460.61, ALogP 4.6, HBA 8, HBD 1, PSA 76.06, QED 0.48
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccncc5)ncnc4c23)CO1
InChIKey: FDESCELZSWKTDU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 expressed in yeast
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 462.58, ALogP 3.93, HBA 9, HBD 1, PSA 85.29, QED 0.49
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Cl
InChIKey: GHQLRJSTAXRERC-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 476.97, ALogP 4.59, HBA 7, HBD 2, PSA 117.16, QED 0.53
Compound (SMILES): OC(c1cnc(N2CCN(c3ccccc3)CC2)s1)(C(F)(F)F)C(F)(F)F
InChIKey: XSZDIVJAZXNTCC-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.37, ALogP 3.78, HBA 5, HBD 1, PSA 39.6, QED 0.78
Compound (SMILES): O=C(O)c1ccccc1C1CCN(c2ncc(C(O)(C(F)(F)F)C(F)(F)F)s2)CC1
InChIKey: IWYOXAHNVDYMAB-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 454.39, ALogP 4.54, HBA 5, HBD 2, PSA 73.66, QED 0.66
Compound (SMILES): O=C(O)c1cccc(C2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)c1
InChIKey: FUYINQOANMAHTB-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 454.39, ALogP 4.54, HBA 5, HBD 2, PSA 73.66, QED 0.66
Compound (SMILES): OCc1cc(O)ccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: HEXJTFCXRZMDNT-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 506.63, ALogP 3.55, HBA 9, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIKey: KYYMUHCVQBBYFP-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 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 506.63, ALogP 3.55, HBA 9, HBD 4, PSA 110.97, QED 0.27
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: IKBABYZTBIHCHJ-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 465.55, ALogP 4.14, HBA 8, HBD 0, PSA 82.37, QED 0.46
Compound (SMILES): CCOC(=O)c1cn2nc(N3CCOCC3)cc(-c3ccccc3)c2c1C(=O)OCC
InChIKey: RVYKEFOVSHIALN-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 423.47, ALogP 3.19, HBA 8, HBD 0, PSA 82.37, QED 0.56
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3ccccc3F)cc(N3CCOCC3)nn12
InChIKey: RILVSDSEWPZKAB-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 483.54, ALogP 4.28, HBA 8, HBD 0, PSA 82.37, QED 0.44
Compound (SMILES): CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(-c3cccc(F)c3)cc(N3CCOCC3)nn12
InChIKey: ZEJKWPIVLDNVQT-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 483.54, ALogP 4.28, HBA 8, HBD 0, PSA 82.37, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1ccc2cccccc1-2
InChIKey: JASLPUAXLBHAQT-UHFFFAOYSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 271.32, ALogP 4.28, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1ccc2cccccc1-2
InChIKey: GTINQHKPVMOROA-YVLHZVERSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 289.31, ALogP 4.42, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\c1ccc2cccccc1-2
InChIKey: XOYQROSFUKTOQG-LICLKQGHSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.22, ALogP 5.05, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(c4ccccc4)CC3C2)n1C
InChIKey: NGVUDBRNEJJAEO-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.56, ALogP 3.92, HBA 7, HBD 0, PSA 59.98, QED 0.44
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3CC3(c3ccc(C(F)(F)F)cc3)C2)n1C
InChIKey: ZCFZWLXSHRXGLG-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 477.56, ALogP 4.94, HBA 7, HBD 0, PSA 59.98, QED 0.35
Compound (SMILES): CCOc1ccc2c(c1)Oc1cc(OCC)ccc1C21OC(=O)c2ccccc21
InChIKey: XAPFGEPPWZRGFN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.42, ALogP 5.05, HBA 5, HBD 0, PSA 53.99, QED 0.59
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIKey: VJPCTCPHUIBJIV-JWQCQUIFSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 575.69, ALogP 4.16, HBA 7, HBD 4, PSA 142.42, QED 0.28
Compound (SMILES): Clc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1
InChIKey: BODDPAWENHOWEP-BUVRLJJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 372.86, ALogP 5.32, HBA 4, HBD 1, PSA 50.17, QED 0.38
Compound (SMILES): Clc1ccccc1/C=N/Nc1nc2ccccc2nc1Cc1ccccc1
InChIKey: MEGPPXSFNJYMNH-BUVRLJJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA by spectrophotometry
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 372.86, ALogP 5.32, HBA 4, HBD 1, PSA 50.17, QED 0.38