lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN(C)C)cc(C(F)(F)F)c3)ccc21
InChIKey: TZIWJRRYZAJZHK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.51, ALogP 4.93, HBA 5, HBD 1, PSA 61.36, QED 0.57
Compound (SMILES): COCCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: YSVOFKGEINMGFO-TXEJJXNPSA-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 353.45, ALogP 0.88, HBA 6, HBD 2, PSA 100.21, QED 0.68
Compound (SMILES): C[N+]12CCCC1c1ccccc1CC2.[I-]
InChIKey: LOYQHWLBTCKUNI-UHFFFAOYSA-M
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 188.29, ALogP 2.52, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: IJTBFOMRKCFLIG-KTKRTIGZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 1325 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.43, ALogP 1.63, HBA 4, HBD 2, PSA 95.74, QED 0.77
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1
InChIKey: VNQNEQQYAIPCAQ-MRVPVSSYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.22, ALogP 1.3, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2(F)F.Cl
InChIKey: FQKULTHPCINDHU-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 = 162 nM (pChEMBL 6.789999961853027)
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(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 = 19 nM (pChEMBL 7.71999979019165)
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 291.35, ALogP 1.26, HBA 5, HBD 2, PSA 65.04, QED 0.82
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)nc2)C3)ccc2c1COC2=O
InChIKey: AJOOFYNEBGXCFI-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 485.61, ALogP 2.49, HBA 8, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): Cc1ccc(Sc2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)cc2)c(C)c1.[Na+]
InChIKey: VKKGSBFVNWDGQZ-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor expressed in CHO cells assessed as inhibition of 2-MeSADP-induced beta-arrestin translocation preincubated for 30 mins followed by 2-MeSADP addition measured after 90 mins by luminescence-based topcount method
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 530.63, ALogP 5.8, HBA 7, HBD 3, PSA 126.56, QED 0.19
Compound (SMILES): Nc1ccc(Cl)cc1-c1cnc2ccc(Cl)nn12
InChIKey: XDTSBZLQROEIPM-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 279.13, ALogP 3.29, HBA 4, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): NCc1cc(O[C@H]2CCCN(C(=O)Nc3ccccc3)C2)nc(C(F)(F)F)c1
InChIKey: NPNATZWDBSJWKE-HNNXBMFYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Amine Oxidase Activity Assay: LOXL2 amine oxidase activity is evaluated by measuring Amplex Red fluorescence using 10-20× concentrated conditioned media from CHO cells stably expressing human LOXL2. To assay for amine oxidase activity, 10 μL of the concentrated conditioned media is incubated with 2 μL of test compound in DMSO and 73 μL Assay Buffer (50 mM Borate Buffer, pH8) for 2 h at 37° C. After the 2 h incubation, 5 ul of 10 mM 1,5-Diaminopentane (DAP) diluted in Assay Buffer and 10 μl of Amplex Red Mix (8.5 μl Assay Buffer+0.5 μl of 10 mM Amplex Red+1 μl of 500 U/ml Horseradish Peroxidase) are added and the plate mixed and immediately placed on the FlexStaion for fluorescence measurements. Fluorescence is read in kinetic mode every 2 min for 1 hour at excitation=544 and emission=590.
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 394.4, ALogP 3.63, HBA 4, HBD 2, PSA 80.48, QED 0.83
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 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 = 16.6 nM (pChEMBL 7.78000020980835)
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: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of human BLK
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: FQOMMDNBEIZMGZ-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 496.62, ALogP 4.21, HBA 9, HBD 2, PSA 99.17, QED 0.52
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: JMQPNBTXRWLTHA-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.51, ALogP 5.26, HBA 3, HBD 1, PSA 50.69, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: OJKOOMVDGNMMPT-FQEVSTJZSA-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 450.54, ALogP 4.23, HBA 5, HBD 1, PSA 96.27, QED 0.48
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)[nH]c2C[C@@H]1C
InChIKey: PNXHDOWDWLRBSB-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 395.47, ALogP 2.29, HBA 7, HBD 2, PSA 100.96, QED 0.66
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: OLFIUQHGRNUZGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity to PARP14 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: JJORFRRMKVGMOJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of full-length recombinant human GST-tagged p38alpha expressed in Escherichia coli by Z'-LYTE assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 627.7, ALogP 5.76, HBA 10, HBD 5, PSA 164.83, QED 0.13
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Lantha Screen Eu Kinase Activity Assay: The effects of compounds on the kinases DDR1 and DDR2 were assessed by using a Lantha Screen Eu kinase activity assay technology (Invitrogen, USA). Kinase reactions are performed in a 10 uL volume in low-volume 384-well plates. The kinases in reaction buffer consist of 50 mM HEPES pH 7.5, 0.01% BRU-35, 10 mM MgCl2, and 1 mM EGTA, the concentration of Fluorescein-Poly GAT substrate (Invitrogen, USA) in the assay is 100 nM. Kinase reactions were initiated with the addition of 100 nM ATP in the presence of serials of dilutions of compounds. The reactions were allowed to proceed for 1 h at room temperature before a 10 uL preparation of EDTA (20 mM) and Eu-labeled antibody (4 nM) in TR-FRET dilution buffer are added. The final concentration of antibody in the assay well is 2 nM, and the final concentration of EDTA is 10 mM. The plate is allowed to incubate at room temperature for one more hour before the TR-FRET emission ratios of 665 nm/340 nm were acquired on a PerkinElmer EnVision multilabel reader (Perkin-Elmer, Inc.). Data analysis and curve fitting were performed using GraphPad Prism4 software, resulting in the half maximal inhibitory concentration (IC50) shown in table 1. The functional assays of compounds on the kinase activities of c-kit and Abl were determined using the FRET-based Z'-Lyte assay system according to the manufacturer's instructions (Invitrogen, USA). Tyrosine 2 peptide was used as Abl substrate, and Ser/Thr 6 peptide was used as the substrate for c-kit. The reactions were carried out in 384-well plates in a 10 uL of reaction volume with appropriate amount of kinases in 50 mM HEPES (pH 7.5), 10 Mm MgCl2, 1 mM EGTA, and 0.01% Brij-35. The reactions were incubated 1 h at room temperature in the presence of 2 uM of substrate with 10 uM of ATP (for Abl1 assays) or 300 uM of ATP (kit assay) and in the presence of various concentrations of the compounds.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): c1cnc(NC2=NCC3(CN4CCC3CC4)O2)cn1
InChIKey: YKSCVNZMDCSLTN-UHFFFAOYSA-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): O=C(c1cc(F)cc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: CHAFCAFCZBTARK-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 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescently labeled tracer binding method
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): COc1ccc2cccc([C@@H](CO)CNC(=O)CF)c2c1
InChIKey: UABQHOOBSITMAZ-GFCCVEGCSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Partial agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 291.32, ALogP 2.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl
InChIKey: YTOHMGKVIJYDIR-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): Cc1cccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)c1
InChIKey: BBCRZUZTNSERNN-XXBNENTESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2 induced IFN-gamma production after 18 hrs by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCCC(c3ccccc3)C2)c1
InChIKey: DUVLGZHVLHPLOD-QXMHVHEDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 1325 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 377.44, ALogP 2.69, HBA 3, HBD 2, PSA 92.5, QED 0.78
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: UNVBFURIHRAGGO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 444.57, ALogP 4.2, HBA 9, HBD 3, PSA 90.89, QED 0.41
Compound (SMILES): CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: ZWNJXGBYRPSQML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at recombinant human M5 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 < 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 442.56, ALogP 4.63, HBA 5, HBD 0, PSA 58.56, QED 0.58
Compound (SMILES): N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1Cl
InChIKey: ZFEDARIKGLHKFD-ABAIWWIYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in EPO-stimulated human TF1 cells expressing stably integrated beta-lactamase reporter gene under control of STAT5 response elements in interferon regulatory factor 1 gene promoter by fluorescence assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.8, ALogP 2.35, HBA 7, HBD 2, PSA 129.75, QED 0.85
Compound (SMILES): O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: NROVFAZNNKPZNQ-YZSQISJMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
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 M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C)Cc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1
InChIKey: VDBJPTBJJMQNOW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 429.91, ALogP 4.6, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cn2ncnc12
InChIKey: CBMXXEDRQZKTGZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of full-length recombinant human DAT expressed in CHOK1 cells assessed as reduction in [3H]dopamine uptake pretreated for 20 mins followed by [3H]dopamine addition measured after 10 mins by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.3, ALogP 2.1, HBA 8, HBD 1, PSA 107.19, QED 0.6
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccn4n3)CC2)cc(C(F)(F)F)n1
InChIKey: UXRJVZYJCCSIAH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human D4 receptor expressed in CHO cell membranes
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21 (DE3)/pET28a::CrtN assessed as reduction in staphyloxanthin levels using diapophytoene as substrate after overnight incubation by spectrophotometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): CC(=O)c1ccc(CN2CCC3(CCNCC3)C2)cc1
InChIKey: LPJNTVSJHIVUNB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB incubated for 15 mins measured after 30 mins by luminescence-Glo assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 272.39, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1)NO
InChIKey: PZZNYQXMSCXZEE-INIZCTEOSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC 5 in human HeLa nuclear extract using fluorogenic HDAC class 2A substrate measured after 60 mins by fluorometric analysis
Measurement: IC50 = 5391 nM (pChEMBL 5.269999980926514)
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 ferric form of human recombinant IDO-1 in absence of oxygen
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as inhibition of ACh-induced calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human plasma ACE
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
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 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1OCCF.Cl
InChIKey: WJBXLZWYTOSQRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 347.41, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: RSWOHMDZHKBLBZ-MEQWQQMJSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 447.84, ALogP 0.68, HBA 13, HBD 3, PSA 162.06, QED 0.36
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Br)CC2)nc2ccsc12
InChIKey: DPXYCURQGLYILK-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 F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(-c3ccnn3CC(F)(F)F)c12
InChIKey: IMDGJJWMDCENIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.42, ALogP 2.77, HBA 8, HBD 1, PSA 103.57, 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: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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 protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
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 60 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
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-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]Rauwolscine from human adrenergic alpha2A 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): C[C@@]1(c2cc(CNCC(F)(F)F)c(F)cc2F)CCSC(N)=N1
InChIKey: OAANHBKIQRWYQJ-ZDUSSCGKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 353.36, ALogP 3.28, HBA 4, HBD 2, PSA 50.41, QED 0.82
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 BD1 (unknown origin) assessed as dissociation constant by BROMOscan analysis
Measurement: Kd = 380 nM (pChEMBL 6.420000076293945)
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 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (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): CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: SXSUHWZPZOJQGS-LVXPXGLXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 976.19, ALogP 1.09, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc[nH]2)cc(OC)c1
InChIKey: JRNKIQJLCLVLOY-AATRIKPKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 bound to yeast microsomal membrane using 3-cyano-7-ethoxycoumarin 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 rat INS-1 cells assessed as increase in D-2-deoxyglucose-6-phosphate level in presence of D-2-deoxyglucose by HILIC LC-MS method
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
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 varying levels of 3-phosphoglycerate substrate addition in presence of constant NAD+ concentration by resorufin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.31, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): C[N+]12CCCC1c1ccccc1CC2.[I-]
InChIKey: LOYQHWLBTCKUNI-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 188.29, ALogP 2.52, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: IJTBFOMRKCFLIG-KTKRTIGZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 1325 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.43, ALogP 1.63, HBA 4, HBD 2, PSA 95.74, QED 0.77
Compound (SMILES): O=C1C[C@H](c2c[nH]c3ccccc23)C(=O)N1
InChIKey: VNQNEQQYAIPCAQ-MRVPVSSYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 214.22, ALogP 1.3, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2(F)F.Cl
InChIKey: FQKULTHPCINDHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at 5-HT2C receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
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(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 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 CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as stimulation of adenylyl cyclase activity by [alpha-32P]ATP assay
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
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: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 284.27, ALogP 2.72, HBA 5, HBD 2, PSA 75.99, QED 0.65
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: FQOMMDNBEIZMGZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 496.62, ALogP 4.21, HBA 9, HBD 2, PSA 99.17, QED 0.52
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1.Cl
InChIKey: OLFIUQHGRNUZGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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: Protein mono-ADP-ribosyltransferase PARP16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Y8
Assay: Binding affinity to PARP16 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.48, ALogP 2.17, HBA 10, HBD 1, PSA 117.33, QED 0.44
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: JJORFRRMKVGMOJ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system by LanthaScreen assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 627.7, ALogP 5.76, HBA 10, HBD 5, PSA 164.83, QED 0.13
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human GST-tagged DDR1 (440 to 876 residues) expressed in baculovirus expression system using fluorescein-Poly GAT as substrate incubated for 1 to 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): O=C(c1cc(F)cc(Cl)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: CHAFCAFCZBTARK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin 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 recombinant human ALK G1202R mutant (1093 to 1411 residues) expressed in baculovirus expression system using 5'FAM-KKSRGDYMTMQIG-CONH as substrate preincubated for 15 mins followed by addition of ATP measured after 1 hr by microfluidic mobility shift assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cn(C)c4cc(C(=O)O)ccc24)C3=O)cc(C)c1Cl
InChIKey: YTOHMGKVIJYDIR-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): Cc1cccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)c1
InChIKey: BBCRZUZTNSERNN-XXBNENTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux-based assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 391.52, ALogP 3.73, HBA 5, HBD 3, PSA 98.44, QED 0.63
Compound (SMILES): CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1
InChIKey: ZWNJXGBYRPSQML-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
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 = 30 nM (pChEMBL 7.519999980926514)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CN(C)Cc1ccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c(Cl)ccc2c1
InChIKey: VDBJPTBJJMQNOW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta in human Jurkat T cells assessed as reduction in anti-CD3/CD28 antibody-induced T-cell activation by measuring decrease in IL-2 secretion after 5 hrs by luciferase reporter gene assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.91, ALogP 4.6, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cn2ncnc12
InChIKey: CBMXXEDRQZKTGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 351.3, ALogP 2.1, HBA 8, HBD 1, PSA 107.19, QED 0.6
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccn4n3)CC2)cc(C(F)(F)F)n1
InChIKey: UXRJVZYJCCSIAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate upto 10 uM after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC 9 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: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to ferric form of human recombinant IDO-1
Measurement: Kd = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as induction of calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
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 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: RSWOHMDZHKBLBZ-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 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 447.84, ALogP 0.68, HBA 13, HBD 3, PSA 162.06, QED 0.36
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Br)CC2)nc2ccsc12
InChIKey: DPXYCURQGLYILK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RES056 reverse transcriptase K103N/Y181C double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
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: Inhibition of FITC-Bak-BH3 binding to MBP-fused MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 3 hrs in presence of 1% FBS by TR-FRET assay
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
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 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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74