lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]Rauwolscine from human adrenergic alpha2B receptor
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIKey: RVYKPIDWJIKYLX-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 431.49, ALogP 3.44, HBA 6, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): CC1(C)CCC(NCC(C)(C)CCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: JSBXUFQJCIWBMY-IHLOFXLRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 502.79, ALogP 6.45, HBA 4, HBD 2, PSA 40.19, QED 0.41
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc[nH]2)cc(OC)c1
InChIKey: JRNKIQJLCLVLOY-AATRIKPKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 bound to yeast microsomal membrane using dibenzylfluorescein as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.93, HBA 3, HBD 1, PSA 51.32, QED 0.66
Compound (SMILES): Cc1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)s1
InChIKey: FSFGCNSEUFOTBJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.59, ALogP 4.48, HBA 7, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccccc1
InChIKey: OZDNVEFIVHLBGQ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Non-competitive inhibition of recombinant human C-terminal His-tagged PHGDH (1 to 533 residues) expressed in Escherichia coli assessed as reduction in NADH formation preincubated for 30 mins followed by constant concentration of 3-phosphoglycerate substrate addition in presence of varying levels of NAD+ by resorufin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 235.31, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2(F)F.Cl
InChIKey: FQKULTHPCINDHU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 444.55, ALogP 4.02, HBA 6, HBD 0, PSA 41.37, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C=O)cc3c2)CC1
InChIKey: XTFRBHHJAHSVNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CCCN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: JNRGVRLFICIPND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes1
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.35, ALogP 1.26, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
InChIKey: XDTSBZLQROEIPM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST tagged recombinant mouse CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: JHUFDJIJVKFFOF-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at recombinant human adenosine A3 receptor expressed in CHO cell membranes assessed as reversal of NECA-mediated inhibition of adenylyl cyclase activity after 10 mins by [alpha-32P]ATP assay
Measurement: EC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 387.4, ALogP -0.35, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2
InChIKey: IOJLBZJSULGZLY-CHHVJCJISA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human TEK
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: OLFIUQHGRNUZGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 53000 nM (pChEMBL 4.276000022888184)
Descriptors: MW 395.44, ALogP 2.14, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1
InChIKey: KDDGVZUMYJMSJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): O=C(c1cc(F)cc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: CHAFCAFCZBTARK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.76, ALogP 3.87, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: ZVFFOXHNUDSYBD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 400.48, ALogP 4.82, HBA 6, HBD 1, PSA 61.2, QED 0.52
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: ZWNJXGBYRPSQML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat M4 receptor by calcium mobilization assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 442.56, ALogP 4.63, HBA 5, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.53, ALogP 2.6, HBA 10, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human muscarinic M5 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate upto 10 uM after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1)NO
InChIKey: PZZNYQXMSCXZEE-INIZCTEOSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC 10 in human HeLa nuclear extract measured after 60 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 2.04, HBA 5, HBD 4, PSA 101.9, QED 0.29
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to ferrous form of human recombinant IDO-1
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: UMYATHACFZUSIJ-BBDZFPCASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.62, ALogP 1.99, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of His-tagged BRPF1 (626 to 740 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: BDINUPBROUJUMH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-Bak-BH3 binding to Bcl-XL (unknown origin) after 1.5 hrs by fluorescence polarization assay
Measurement: Ki > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: AMUFSGPBIFOSNV-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 co-expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]Prazosin from human adrenergic alpha1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIKey: RVYKPIDWJIKYLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 431.49, ALogP 3.44, HBA 6, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): Cc1cnc(-c2cc3cc(Oc4ccc(S(C)(=O)=O)nc4)c(C4CCC(=O)N4C)cc3[nH]2)s1
InChIKey: FSFGCNSEUFOTBJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Activation of glucokinase in primary rat hepatocytes assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 482.59, ALogP 4.48, HBA 7, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C=O)cc3c2)CC1
InChIKey: XTFRBHHJAHSVNA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CCCN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: JNRGVRLFICIPND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by beta-Arrestin 2 recruitment assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 291.35, ALogP 1.26, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
InChIKey: XDTSBZLQROEIPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST tagged recombinant human DYRK1A expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC5CC5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: JHUFDJIJVKFFOF-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]NECA from recombinant rat adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 387.4, ALogP -0.35, HBA 12, HBD 3, PSA 148.92, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2
InChIKey: IOJLBZJSULGZLY-CHHVJCJISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human AURORA-A
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: OLFIUQHGRNUZGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.44, ALogP 2.14, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1
InChIKey: KDDGVZUMYJMSJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): O=C(c1cc(F)cc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: CHAFCAFCZBTARK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.76, ALogP 3.87, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: ZVFFOXHNUDSYBD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 400.48, ALogP 4.82, HBA 6, HBD 1, PSA 61.2, QED 0.52
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human N-terminal His-tagged HDAC11 (1 to 347 residues) expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate by fluorimeter
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.53, ALogP 2.6, HBA 10, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human recombinant alpha-1A adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate upto 10 uM after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1)NO
InChIKey: PZZNYQXMSCXZEE-INIZCTEOSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC 11 in human HeLa nuclear extract using fluorogenic HDAC class 2A substrate measured after 60 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.46, ALogP 2.04, HBA 5, HBD 4, PSA 101.9, QED 0.29
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: UMYATHACFZUSIJ-BBDZFPCASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.62, ALogP 1.99, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: BDINUPBROUJUMH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Bak-BH3 binding to Bcl2 (unknown origin) after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: AMUFSGPBIFOSNV-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 90 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]Prazosin from human adrenergic alpha1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIKey: RVYKPIDWJIKYLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.49, ALogP 3.44, HBA 6, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C=O)cc3c2)CC1
InChIKey: XTFRBHHJAHSVNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing Galphai2 incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CCCN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: JNRGVRLFICIPND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2SR expressed in HEK293 cell membranes co-expressing PTX insensitive variant of Galphao1 incubated for 30 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 291.35, ALogP 1.26, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
InChIKey: XDTSBZLQROEIPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2
InChIKey: IOJLBZJSULGZLY-CHHVJCJISA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1
InChIKey: KDDGVZUMYJMSJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of His-tagged TNKS1 (1091 to 1325 residues) (unknown origin) assessed as reduction in PARsylation of GST-tev-Axin2 preincubated for 30 mins followed by GST-tev-Axin2 addition measured after 2 hrs in presence of NAD
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): O=C(c1cc(F)cc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: CHAFCAFCZBTARK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 375.76, ALogP 3.87, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human HDAC10 expressed in baculovirus-infected insect cells using fluorogenic peptide RHKKAc as substrate by fluorimeter
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 467.53, ALogP 2.6, HBA 10, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human recombinant alpha-1B adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate upto 10 uM after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: UMYATHACFZUSIJ-BBDZFPCASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PPCE (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.62, ALogP 1.99, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: BDINUPBROUJUMH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: AMUFSGPBIFOSNV-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 60 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 259.9 nM (pChEMBL 6.579999923706055)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]Prazosin from human adrenergic alpha1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C(C(=O)OCc1ccccc1)=C(C)N2
InChIKey: RVYKPIDWJIKYLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 431.49, ALogP 3.44, HBA 6, HBD 2, PSA 93.19, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C=O)cc3c2)CC1
InChIKey: XTFRBHHJAHSVNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing Galphai2 incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
InChIKey: XDTSBZLQROEIPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2
InChIKey: IOJLBZJSULGZLY-CHHVJCJISA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: OLFIUQHGRNUZGL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 > 53000 nM (pChEMBL 4.276000022888184)
Descriptors: MW 395.44, ALogP 2.14, HBA 7, HBD 1, PSA 72.28, QED 0.73
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(c2ncccn2)CC1
InChIKey: KDDGVZUMYJMSJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC7 (518 to 991 residues) expressed in baculovirus-infected insect cells after 60 mins by fluorimeter
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.53, ALogP 2.6, HBA 10, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human recombinant alpha-1D adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate upto 10 uM after 45 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: UMYATHACFZUSIJ-BBDZFPCASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.62, ALogP 1.99, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: Inhibition of human GST-tagged TAF1L BD2 (1517 to 1649 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: AMUFSGPBIFOSNV-ZDUSSCGKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 366.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]Rauwolscine from human adrenergic alpha2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C=O)cc3c2)CC1
InChIKey: XTFRBHHJAHSVNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human Dopamine D2S receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
InChIKey: XDTSBZLQROEIPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(O)c1)O2
InChIKey: IOJLBZJSULGZLY-CHHVJCJISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residues) expressed in baculovirus-infected insect cells using Boc-Lys(TFA)-AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]CGP12177 from human recombinant beta1 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by beta counting method
Measurement: Ki = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate upto 10 uM after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: UMYATHACFZUSIJ-BBDZFPCASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 592.62, ALogP 1.99, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 BD1 (67 to 152 residues) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 15650 nM (pChEMBL 4.804999828338623)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: LYUHXLDJCYYUNT-MHZLTWQESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 423.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 527.63, ALogP 3.48, HBA 5, HBD 5, PSA 124.35, QED 0.14
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: VVAIUXGEZUTKDN-KSVNGYGVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [3H]WIN35,428 binding to recombinant human DAT expressed in HEK293 cell membranes pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.95, ALogP 1.13, HBA 10, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nc(C=O)cc3c2)CC1
InChIKey: XTFRBHHJAHSVNA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human Dopamine D3 receptor expressed in HEK293T cell membranes coexpressing GalphaoA incubated for 30 mins measured after 75 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human C-terminal GST-tagged HDAC4 expressed in baculovirus-infected insect cells using Boc-Lys(TFA)-AMC as substrate by fluorimeter
Measurement: Ki = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell membranes1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 467.53, ALogP 2.6, HBA 10, HBD 2, PSA 104.29, QED 0.23
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1
InChIKey: ABOBMBIQQPJTMJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human recombinant beta2 adrenergic receptor expressed in HEK293 cell membranes after 90 mins by beta counting method
Measurement: Ki = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate upto 10 uM after 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73