lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1
InChIKey: GXKQOTHJSMWLBJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.56, ALogP 4.39, HBA 5, HBD 2, PSA 74.49, QED 0.51
Compound (SMILES): O=C(O)CCCCN1C(=O)[C@H](Cc2cncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: IGSRKKHYKVMUCE-LHEWISCISA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 658.8, ALogP 7.77, HBA 5, HBD 1, PSA 87.79, QED 0.11
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)c2ccc(F)cc2)C1
InChIKey: OHVBNWWHXLNGRJ-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 375.43, ALogP 2.04, HBA 5, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1
InChIKey: JIWJVZHUIAJNOK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.34, ALogP 2.93, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: HKSFAGXGJFDWRL-KWGHVAAJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 390.23, ALogP 0.54, HBA 9, HBD 3, PSA 114.55, QED 0.51
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(Cl)cc1
InChIKey: ZUCSOBCLXFCURA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-imipramine from human serotonin transporter expressed in HEK-293 cell membranes after 30 mins by scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 464.42, ALogP 4.93, HBA 3, HBD 2, PSA 65.2, QED 0.49
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: JHSUHETWKPTXFJ-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 380.27, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: DDNCGNPWKAPRTO-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 573.55, ALogP 6.03, HBA 8, HBD 1, PSA 94.7, QED 0.16
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(N(C)C)c4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: UJZUDKOBJGPFMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 3472 nM (pChEMBL 5.460000038146973)
Descriptors: MW 527.67, ALogP 5.17, HBA 7, HBD 3, PSA 88.76, QED 0.23
Compound (SMILES): Cn1c(-c2ccnc(NC3CCOCC3)n2)cc2c1CCN(Cc1ccccc1)C2=O
InChIKey: UQFPBBSPMHMAFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 417.51, ALogP 3.27, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(C)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: FCCSDYKLOXTQPP-JXMROGBWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 654.6, ALogP 5.91, HBA 8, HBD 1, PSA 103.37, QED 0.28
Compound (SMILES): O=C(NO)c1ccc(NCc2csc3ccc(Br)cc23)cc1
InChIKey: WPCOIJFRGWCUHJ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.26, ALogP 4.39, HBA 4, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)(F)F)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc[nH]n1
InChIKey: AABPDGGGCNSJFP-QMMMGPOBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.82, ALogP 3.2, HBA 9, HBD 3, PSA 151.19, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)CC1
InChIKey: KSLDSZRNSNAHCP-OSLWOPQNSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 2028.48
Compound (SMILES): CCc1ccc(CCN(C)C2CCN(c3nc(N)n[nH]3)CC2)cc1
InChIKey: KCPPNISJBNUOCB-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7121 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.46, ALogP 2.09, HBA 5, HBD 2, PSA 74.07, QED 0.85
Compound (SMILES): Cc1cc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: FVKOYFLAKSGBBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.36, ALogP 2.33, HBA 8, HBD 1, PSA 104.88, QED 0.6
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3ccncn3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: XOLMGRAGEIGRIX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.56, ALogP 4.06, HBA 6, HBD 1, PSA 64.6, QED 0.56
Compound (SMILES): N#CC1=Cc2cn(S(=O)(=O)c3cccc4ccccc34)c3cccc(c23)O1
InChIKey: PSFIYMABNVWJEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from 5-HT7b receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.41, ALogP 4.29, HBA 5, HBD 0, PSA 72.09, QED 0.53
Compound (SMILES): C#CCO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: RETKEJUHMKGUFW-FFQJLOJNSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.47, ALogP 1.71, HBA 5, HBD 0, PSA 54.37, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: BCKIIDKDXZHTEW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 517.61, ALogP 4.65, HBA 8, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Oc3cc(CN)ccn3)c2)cc1.Cl
InChIKey: BGTKGPGTVXXSCS-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human LOXL2 expressed in human whole blood assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 349.39, ALogP 3.59, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: HJGDRSSZNLREKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 113.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 553.08, ALogP 3.32, HBA 4, HBD 1, PSA 97.54, QED 0.46
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3c(F)cccc3F)c2)nnc1-c1ccncn1
InChIKey: XSCKDAQIWACLGU-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isoproterenol stimulation measured after 20 mins by cAMP ALPHA-screen assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.44, ALogP 3.09, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: KMYGGZYNDYWFNT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 372.4, ALogP 5.18, HBA 3, HBD 3, PSA 77.59, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: RCORIQNPILXJRC-MYOMABOUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 914.87, ALogP 3.91, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC4)ccc3C)cc12
InChIKey: LUIDEMBRIXHMJX-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of microsomal CYP2C8 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 520.56, ALogP 5.78, HBA 5, HBD 2, PSA 97.12, QED 0.3
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VQKRYESCJYNAOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in F1pIn CHO cells assessed as increase in forskolin-mediated cAMP accumulation incubated for 30 mins by AlphaScreen assay
Measurement: EC50 = 0.0955 nM (pChEMBL 10.020000457763672)
Descriptors: MW 408.46, ALogP 2.06, HBA 6, HBD 1, PSA 82.02, QED 0.7
Compound (SMILES): Cc1nc(-c2cccc(OCc3ccc(CN4CCC[C@@H]4CO)cc3)c2)no1
InChIKey: LQDSPOUZGCEGTF-HXUWFJFHSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 379.46, ALogP 3.58, HBA 6, HBD 1, PSA 71.62, QED 0.68
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(=O)C(F)F)c2c1
InChIKey: XZEYGNFLOALHLU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 309.31, ALogP 2.31, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CC(C)(CCN)CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: NRNCSKFZIIWUCS-PKTZIBPZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.59, ALogP 3.85, HBA 4, HBD 2, PSA 54.18, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: FEFWDDKHEOVPCG-VOOUCTBASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1569.82
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCCOc2ccc3ccc(=O)oc3c2)cc1
InChIKey: XPVSTWDEGVQKPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 393.48, ALogP 4.29, HBA 4, HBD 1, PSA 68.54, QED 0.46
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)N2CCCC2)C1
InChIKey: JMQCMAJMXFBXRL-BETUJISGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in CD34+ human whole blood assessed as reduction in EOP induced STAT5 phosphorylation preincubated for 45 mins followed by EOP addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.46, ALogP 1.6, HBA 5, HBD 1, PSA 82.19, QED 0.89
Compound (SMILES): COc1ccc(S(N)(=O)=O)c(-c2cc(NC(C)=O)on2)c1
InChIKey: ZNCSPDKMCZPEEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.32, ALogP 0.96, HBA 6, HBD 2, PSA 124.52, QED 0.87
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4ccccc4C)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: GJBBBRFPZKSWPQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD9 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.59, ALogP 4.02, HBA 6, HBD 1, PSA 87.12, QED 0.42
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccnc(F)c4)cc23)CC[C@]1(C)N
InChIKey: RRBRODSAIBXSRR-IERDGZPVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.59
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)ccc12
InChIKey: ZBVSYQIELBIGLQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 491.81, ALogP 4.71, HBA 5, HBD 0, PSA 45.92, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: CMRCRTCJZXAUCX-JZVAPZSISA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Agonist activity at GLP1R in rat INS-1 cells assessed as increase in glucose-stimulated insulin secretion after 1 hr by HTRF assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 3348.73
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C(C)(C)C)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: XPKONFJMLMUKJB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 (unknown origin)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 544.67, ALogP 2.6, HBA 7, HBD 2, PSA 129.14, QED 0.42
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: QXJYYBNFOZOHFW-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.99, ALogP 4.73, HBA 6, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(OC(F)F)cc2)n1
InChIKey: KLPJBSUBJNVPFZ-YGRLFVJLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in IL6-stimulated human ME180 cells expressing stably integrated beta-lactamase reporter gene under control of sis-inducible element by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 377.35, ALogP 2.43, HBA 7, HBD 2, PSA 115.19, QED 0.8
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1F
InChIKey: HWZREYUQBINYFF-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells preincubated for 1 hr followed by addition of [3H]-E1S/E1S as substrate measured after 24 hrs by HPLC based radio-detection method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: GNTAXZMHSFRNIX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.32, ALogP 3.21, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: LDDKAYGLGQWILO-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 369.34, ALogP 1.74, HBA 3, HBD 3, PSA 87.3, QED 0.67
Compound (SMILES): CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: HODOOWOVFQSXBB-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of PKCeta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 429.91, ALogP 4.6, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCCCC3)cc2N1
InChIKey: OPRPOGCTZWDVTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 330.47, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#Cc1c(N[C@H](c2nc3c(Cl)cc(F)cc3c(=O)n2-c2cc[nH]n2)C2CC2)nc(N)nc1C(F)F
InChIKey: FUUNPGDGABPGLU-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta in PTEN-deficient human PC3 cells assessed as decrease in AKT phosphorylation at ser473 after 2 hrs by TR-FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 501.86, ALogP 3.65, HBA 9, HBD 3, PSA 151.19, QED 0.36
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(Cc1ccccc1)C3
InChIKey: VXDFTBUHLLVVCZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: PDE1B Inhibitory Assay: PDE1B inhibition was determined by an IMAP TR-FRET assay. The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1B enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/ml Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nl compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters. Ratios of acceptor and donor were then calculated.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.98, ALogP 4.37, HBA 7, HBD 0, PSA 55.43, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XZYFGXZTMWAXRL-QKVZEHDSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1743.06
Compound (SMILES): Cc1cc2c(cc1C)-c1occ(C)c1C(=O)C2=O
InChIKey: VCBCAXHKNPCVCB-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Substrate activity at NQO1 in human HCT116 cells assessed as NQO1-mediated two-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 240.26, ALogP 3.25, HBA 3, HBD 0, PSA 47.28, QED 0.66
Compound (SMILES): CN(C)C(=O)c1cc([C@H]2CCCN2c2ccc(F)cc2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: JJISBRLBXMGCRF-JOCHJYFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 465.53, ALogP 3.81, HBA 6, HBD 0, PSA 66.23, QED 0.58
Compound (SMILES): Cl.Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccc(C(F)(F)F)cc2)CC3)c1
InChIKey: AKBZSAUQISOIGO-AFYLVLOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat delta opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.46, ALogP 4.51, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): c1ccc(-c2cc(NC3=NC[C@@]4(CN5CCC4CC5)O3)ncn2)cc1
InChIKey: WVNOFRZQUMORMI-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): COc1ccc2c(c1)C1CCCN1CC2
InChIKey: XRXHNMAIEJGUEL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.28, ALogP 2.39, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CN1CCC(NC(=O)c2cn(C)c(=O)c3[nH]ccc23)CC1
InChIKey: ZSADJWPNTYFYBX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD4 bromodomain 2 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.35, ALogP 0.69, HBA 4, HBD 2, PSA 70.13, QED 0.85
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: QOKVJCWRNJMDNT-AYXCPNKJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 888.83, ALogP 3.39, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human Dopamine D4 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3ccccc3OC)CC2)ccc1-c1cccc(C(N)=O)c1
InChIKey: LDYKPEZBHFCCGD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.64, ALogP 4.16, HBA 7, HBD 2, PSA 106.36, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: RWMHVMBWEZTTSB-UHFFFAOYSA-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 by radioligand binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 476.58, ALogP 3.49, HBA 6, HBD 3, PSA 97.9, QED 0.45
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCN(C)Cc4ccc(Cl)cc4)c3)c(=O)n12
InChIKey: BDMPOJQCLLWBKA-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human JeKo1 cells assessed as reduction in Akt phosphorylation at Ser473 residue preincubated for 60 mins followed by Anti-IgM stimulation for 10 mins by TR-FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 641.25, ALogP 6.36, HBA 10, HBD 2, PSA 115.58, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: MZFAZCYLMYZDDU-UHFFFAOYSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 263.3, ALogP 0.47, HBA 5, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): CO/N=C1/C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
InChIKey: JIEFHNBYMOMHOJ-IBESPKCESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50 mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.44, ALogP 1.7, HBA 5, HBD 0, PSA 54.37, QED 0.55
Compound (SMILES): Cc1cnc(-c2cc(F)ccc2F)cc1Nc1ccnc2cn[nH]c12
InChIKey: XGYKDWXVWCPZML-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.33, ALogP 4.35, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)NC2CCCCC2)CC4)cn1
InChIKey: ZZVZJSLTQPSCKR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 477.57, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.59
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Cl)CC2)nc2ccsc12
InChIKey: SEILGWCXQYFGGK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccc(Cl)cc5F)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OQGPQUZUXZJICZ-QCUYGVNKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at recombinant human adenosine A2A receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.87, ALogP 1.23, HBA 12, HBD 3, PSA 148.92, QED 0.37
Compound (SMILES): COc1cc2c(ccc(=O)n2C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: NCCGOWLXEQZIMX-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.4, ALogP 2.22, HBA 6, HBD 1, PSA 101.19, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NVDGFOWDLBIVFD-ASDGIDEWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 791.7, ALogP -0.95, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): c1cnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cn1
InChIKey: YKSCVNZMDCSLTN-ZDUSSCGKSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: Q04844
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 0.74, HBA 6, HBD 1, PSA 62.64, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1sc(N(CCN(C)C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C
InChIKey: VAURUZXRHVVODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472.64, ALogP 3.16, HBA 6, HBD 1, PSA 82.61, QED 0.52
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: RUZXXRYUPQCFAF-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.39, ALogP 3.69, HBA 8, HBD 1, PSA 94.7, QED 0.42
Compound (SMILES): O=C(CCCC(CCC(=O)Nc1ccccc1)Cc1ccccc1)NO
InChIKey: QANFVEVZXYUNSY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by ELISA-based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 354.45, ALogP 3.94, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc(Cl)nc2ccccc12
InChIKey: MUCGSGOMAYJYJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal GST-tagged human Axl (464 to 885 end residues) cytoplasmic domain expressed in baculovirus expression system using HS1 peptide as substrate after 40 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.93, ALogP 3.66, HBA 9, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Binding affinity to human PI4KCbeta (M1 to M828 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4)cc1
InChIKey: BQOIGGMSKKKZRK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 465.58, ALogP 2.95, HBA 9, HBD 0, PSA 73.89, QED 0.45
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1nc(Nc2ccc(N3CCOCC3)cn2)ncc1F
InChIKey: ULIMVSSEPMLVHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.56, ALogP 4.38, HBA 9, HBD 2, PSA 88.09, QED 0.57
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of GST tagged recombinant mouse CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): Cc1nc(N(C)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VSTBDMYJXAWENH-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 450.62, ALogP 3.84, HBA 9, HBD 2, PSA 82.1, QED 0.59
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2ccc(F)cc2N)cc1
InChIKey: CTRDRSAJXJQHFW-NDEPHWFRSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc-Lys (triflouroacetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.64, ALogP 4.55, HBA 5, HBD 5, PSA 138.34, QED 0.12
Compound (SMILES): O=C(c1ccoc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: LVZCCIOSHNXKHJ-FHRHOYQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant DOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 444.58, ALogP 4.2, HBA 4, HBD 1, PSA 56.92, QED 0.77
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)cc1
InChIKey: MKVAIHBXTDOGGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.34, ALogP 3.78, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1OC)cc(C)c(=O)n2C
InChIKey: LQDXWIYREJVTTB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.46, ALogP 2.54, HBA 7, HBD 1, PSA 110.42, QED 0.69
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)F)n2)CC1
InChIKey: YDJMKEIHCDSIFC-PPJWLVRDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.6, ALogP 2.29, HBA 8, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: MAYQUXWUTAAHEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 483.35, ALogP 5.58, HBA 5, HBD 2, PSA 80.57, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1
InChIKey: GGRVRRFOVWKWMD-HDICACEKSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human CDK6/CyclinD3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.93, ALogP 3.93, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCCCC3)cc2N1
InChIKey: CKHSPSSFBYYIBO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.45, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: ANCQWHLMXBDLTA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 484.43, ALogP 5.96, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UDNJJABYGHGSGZ-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant human PDK1 in presence of E1 protein and PDC core E2/E3BP incubated for 10 mins by titration assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 503.58, ALogP 0.41, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: VJFMIBISXQANRG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 478.67, ALogP 4.54, HBA 9, HBD 2, PSA 82.1, QED 0.49
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCC(F)(F)F)C1
InChIKey: VUOSLPBNXHPSJG-AOOOYVTPSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 377.39, ALogP 1.8, HBA 5, HBD 2, PSA 90.98, QED 0.8
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)cc1
InChIKey: HTCPNTMZIFPYSY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 573.14, ALogP 6.01, HBA 7, HBD 2, PSA 92.15, QED 0.14
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)C1
InChIKey: JNOPCQSOHNYICW-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Caliper Enzyme Assay: Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK3 or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.45, ALogP 2.65, HBA 5, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: GIODDBAYPWNJIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 357.42, ALogP 4.89, HBA 3, HBD 3, PSA 82.7, QED 0.49
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc12
InChIKey: NHLHTGDNMWUOMW-UHFFFAOYSA-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 461.52, ALogP 2.68, HBA 8, HBD 2, PSA 103.17, QED 0.31