lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C3CC3)c[nH]c2c1
InChIKey: RFJJKEJHAHCZPA-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.44, ALogP 3.67, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): COc1ccc2ncc(F)c(CC[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: CJDDAEHLNIKVCF-VVONHTQRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.47, ALogP 2.41, HBA 9, HBD 1, PSA 96.85, QED 0.57
Compound (SMILES): NC(=O)N1N=C(c2ccc(C(F)(F)F)cc2)CC1c1cn(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(Br)cc12
InChIKey: ZTVCCTBSOVIZBK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by SPR assay
Measurement: Kd = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 682.58, ALogP 7.96, HBA 5, HBD 1, PSA 76.09, QED 0.21
Compound (SMILES): O=C(Nc1ccc(N2CCNCC2)nc1)c1n[nH]cc1/C=C/c1cccnc1
InChIKey: UMXZKAHSIXMHDO-ONEGZZNKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 375.44, ALogP 2.03, HBA 6, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(Nc3ncccn3)o2)cc1OC
InChIKey: IATWWELQJAHECW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 299.29, ALogP 2.29, HBA 8, HBD 1, PSA 95.19, QED 0.77
Compound (SMILES): O=C(c1ccco1)N1CCN2CCC1CC2
InChIKey: QAQZGYOOSFWULK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes at -60 mV holding potential by two electrode voltage-clamp assay
Measurement: EC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 220.27, ALogP 1.2, HBA 3, HBD 0, PSA 36.69, QED 0.71
Compound (SMILES): O=C(CCl)NCC(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: DFFCOBJKWSIZNO-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 437.89, ALogP 1.94, HBA 6, HBD 2, PSA 108.28, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)C(CO)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: UHDDHOAMFYMNLN-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 468.69, ALogP 5.17, HBA 5, HBD 2, PSA 52.57, QED 0.43
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(-c4ccccc4Cl)nc4ccccc34)CC1)O2
InChIKey: KMMCVLSOZWRYOH-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 529.04, ALogP 6.15, HBA 6, HBD 0, PSA 77.32, QED 0.31
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)c1)c1cccc(Cl)c1
InChIKey: ZYPHJFINPPUYCR-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.84, ALogP 4.27, HBA 6, HBD 1, PSA 115.61, QED 0.35
Compound (SMILES): CC(C)COC(=O)N1CCC(Oc2cc(Oc3ccc(/C=C4\SC(=O)NC4=O)cc3)ncn2)CC1
InChIKey: QXDRVTFQPDXNRQ-ODLFYWEKSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 498.56, ALogP 4.23, HBA 9, HBD 1, PSA 119.95, QED 0.56
Compound (SMILES): Cc1nc2cc(F)c(-c3cnc(C(C)(C)O)nc3)nc2c(N[C@H](C)c2cc(C#N)ccc2F)c1Cl
InChIKey: UDLNDXDUOBMZIQ-GFCCVEGCSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.93, ALogP 5.6, HBA 7, HBD 2, PSA 107.61, QED 0.37
Compound (SMILES): CCCCCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: NEXCFOASGDIKKO-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 425.58, ALogP 3.3, HBA 6, HBD 1, PSA 70.59, QED 0.56
Compound (SMILES): Cl.N[C@@H](Cc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
InChIKey: WURSOFLTBJIGQD-UQKRIMTDSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.32, ALogP 2.5, HBA 5, HBD 2, PSA 102.24, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(=O)n(C(C)C)c4n3)C2)cc1
InChIKey: BYNXYHOKVMMMKC-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 446.51, ALogP 2.82, HBA 7, HBD 2, PSA 109.22, QED 0.56
Compound (SMILES): CC(C)(CO)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: VGIMHDLDSFPUKN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.44, ALogP 2.05, HBA 7, HBD 3, PSA 129.28, QED 0.6
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2cc(Nc3cnn(CCOC)c3)ncn2)cc1
InChIKey: BPDRQAZOXJOIAF-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 378.44, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.58
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: IZDUIVZZOXJQKT-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.54, ALogP 4.44, HBA 7, HBD 4, PSA 103.68, QED 0.31
Compound (SMILES): O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1S(=O)(=O)c1ccccc1
InChIKey: IOKMWEQZOAUPMW-DEOSSOPVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.6, ALogP 2.78, HBA 7, HBD 2, PSA 125.35, QED 0.34
Compound (SMILES): O=c1[nH]c(=O)n(CCCCN2CCN(c3cccc4sccc34)CC2)c2ccccc12
InChIKey: WDOHIMSNJWQAGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 434.57, ALogP 3.51, HBA 6, HBD 1, PSA 61.34, QED 0.47
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)c2ccc(Cl)cc2)cc1C(C)(C)C
InChIKey: QROCBBAHLUQNCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 389.97, ALogP 5.69, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: VZYCPKLOYXSKAB-FGZHOGPDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells preincubated for 1 hr followed by IFN-gamma stimulation and measured after 20 hrs by Ehrlich colorimetric reagent based assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 437.58, ALogP 5.95, HBA 3, HBD 3, PSA 81.67, QED 0.45
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(N)=O)c21
InChIKey: XEWOCORPFIZSQN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.49, ALogP 4.1, HBA 3, HBD 3, PSA 67.15, QED 0.73
Compound (SMILES): O=C(c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1)N1C[C@H](O)C(F)(F)C1
InChIKey: GHAFKKQQSFQCDP-UGSOOPFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 510.47, ALogP 3.26, HBA 6, HBD 4, PSA 106.17, QED 0.4
Compound (SMILES): CC(C)(O)c1cc2nn(C3CNC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: YKEGZYHAHRSWIR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 419.41, ALogP 3.07, HBA 6, HBD 3, PSA 92.07, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc3c2CCN3Cc2cccc(Cl)c2)c(C)c1
InChIKey: UZDYFLQXMVJDFO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.03, ALogP 5.11, HBA 4, HBD 1, PSA 77.92, QED 0.49
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3c(C)cc(C)cc3c2=O)cc1
InChIKey: XXTTXUGTXWCPFU-HNNXBMFYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 350.42, ALogP 2.59, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)NCc2ccccc2O)CC1.Cl
InChIKey: MHVDECRJJTXJHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 397.52, ALogP 3.01, HBA 5, HBD 2, PSA 65.04, QED 0.64
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3nnc(SC(=O)c4ccccc4)o3)ccc12
InChIKey: ZHTSSHOIDHSRLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.41, ALogP 4, HBA 8, HBD 0, PSA 95.43, QED 0.37
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1cc(C)c(NC(=O)c3occc3C)cc1F)C2=O
InChIKey: LGXWAHSPYKIIOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 392.39, ALogP 4.4, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CCC(=O)O)C(=O)O)[C@@H](C)CC
InChIKey: RVDUIYTVURYINE-JUGSKPSRSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PDL1 assessed as inhibition of human PD1 interaction with human PDL1 by ELISA
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1353.58
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4ccnc(OC5CNC5)c4)cc3c2)cn1
InChIKey: QVYOZVFBZHIOKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.44, ALogP 2.63, HBA 7, HBD 2, PSA 93.96, QED 0.53
Compound (SMILES): CC1(C)CN(c2ccc(F)c(C(F)(F)F)c2)C(=O)N1
InChIKey: NXFVSMJEMRBEQY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 276.23, ALogP 3.15, HBA 1, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncc(F)cc23)cs1
InChIKey: NCFYJTHIULMJSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.61, ALogP 5.17, HBA 6, HBD 3, PSA 91.93, QED 0.28
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cn[nH]c3CCCCO)c(Cl)cn2)C1
InChIKey: FZFPAKGNEMHQAH-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 433.94, ALogP 3.07, HBA 5, HBD 4, PSA 120, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NC3CCCCC3)cc2-c2ccccc2)cc1
InChIKey: ITPGDCGHAGCMHS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 424.53, ALogP 3.25, HBA 5, HBD 2, PSA 107.08, QED 0.66
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccco2)NC(=O)N1
InChIKey: NJHDZNAYRMFATH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 290.32, ALogP 2.39, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): O=C(CNC1CCCCC1)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: NMOUGHFTTTUNNP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 365.5, ALogP 4.82, HBA 4, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): Cl.NCCCNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: IEYDHHFHEKZAMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 440.48, ALogP 4.06, HBA 5, HBD 3, PSA 109.58, QED 0.35
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1cn(-c2ccccc2)c2ccccc12
InChIKey: IXDAWHJFDAMKNI-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.92, ALogP 4.9, HBA 5, HBD 2, PSA 54.77, QED 0.51
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnc(C(=O)N(C)C)cn2)c1OC
InChIKey: NRRHFYJBAOEEEP-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain (unknown origin) by HTRF assay
Measurement: IC50 < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 490.52, ALogP 2.1, HBA 9, HBD 3, PSA 151.33, QED 0.43
Compound (SMILES): O=C1Nc2ccccc2N/C1=C\C(=O)c1cccc(Cl)c1
InChIKey: YSEBPFBXVWYGRO-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 298.73, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4nn[nH]n4)nc23)cc1
InChIKey: ODCXYSYHXJMMPY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 319.37, ALogP 3.97, HBA 5, HBD 1, PSA 80.49, QED 0.6
Compound (SMILES): Cc1cc(NC(=N)N)nc2ccccc12
InChIKey: PBIUQBDINOYEEJ-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Binding affinity to human NPFFR1 by radioligand binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 200.25, ALogP 1.85, HBA 2, HBD 3, PSA 74.79, QED 0.49
Compound (SMILES): CCOCCNC(=O)/C(C)=C/CC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c5OC431)C2=O
InChIKey: HJJVIXXMFVHPER-PIZOZCJOSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin)
Measurement: Kd = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 701.9, ALogP 7.34, HBA 8, HBD 3, PSA 131.39, QED 0.1
Compound (SMILES): c1n[nH]cc1-c1ccc2occ(-c3ccc(C4CCCCC4)cc3)c2n1
InChIKey: PXEZKQRPUIYVRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 343.43, ALogP 5.93, HBA 3, HBD 1, PSA 54.71, QED 0.5
Compound (SMILES): O=C(CN1CCCc2ccccc21)N1CCCC1
InChIKey: MGGBIADPEWMXGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 244.34, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1cccc2c1c1c(n2Cc2ccc(Cl)cc2)C(C)=NCC1
InChIKey: KETUJLZELRHHIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using [1-14C]AA as substrate preincubated for 20 mins followed by substrate addition and measured for 30 sec by thin layer chromatography analysis
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 338.84, ALogP 4.72, HBA 3, HBD 0, PSA 26.52, QED 0.68
Compound (SMILES): O=C(O)C(=O)Nc1nc(Oc2ccccc2F)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: VHYABEIRVRAENZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.44, ALogP 4.5, HBA 6, HBD 3, PSA 117.62, QED 0.38
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cnc2c(N3CCNCC3)nccc21
InChIKey: MMZBVOVVPMVDQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes incubated for 1 hr by micro-beta plate reader based analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.86, ALogP 1.73, HBA 7, HBD 1, PSA 80.12, QED 0.75
Compound (SMILES): O=c1ccc(CN2CCN([C@H]3CC[C@@](O)(c4cccc(C(F)(F)F)c4)CC3)CC2)c[nH]1
InChIKey: HGNRFWCPFKHVCH-AQYVVDRMSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 435.49, ALogP 3.34, HBA 4, HBD 2, PSA 59.57, QED 0.77
Compound (SMILES): CCCCn1cc(O)c(=O)cc1C
InChIKey: USDFBHJRCBEADH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L- DOPA as substrate by MBTH based assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 181.24, ALogP 1.66, HBA 3, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(OCC4CC4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: LGZXSNHHPHHMRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 651.1, ALogP 6.22, HBA 10, HBD 2, PSA 140.98, QED 0.1
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)cc1
InChIKey: XGJMAGUPJCMKQV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 by SPR assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 321.42, ALogP 4.3, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): O=S(=O)(/C=C/c1cccnc1)c1cccc(Cl)c1
InChIKey: QLMPHRFAIWDWBZ-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 3522 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.75, ALogP 3.18, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): COc1cc(N2CCN(C(=O)CCCc3cccc4ncccc34)CC2)ccn1
InChIKey: BVLMFBXHZIMJQC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 390.49, ALogP 3.31, HBA 5, HBD 0, PSA 58.56, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCC(Nc2ncnc3[nH]ncc23)CC1
InChIKey: CUUMPFNISYDAAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) using lipid substrate measured after 40 mins by ADP-glo kinase assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.83, ALogP 3.11, HBA 5, HBD 3, PSA 98.83, QED 0.66
Compound (SMILES): Cc1c(Cc2ccc(OC(F)(F)F)cc2)c(=O)oc2cc(OCC(O)CNCCc3ccncc3)ccc12
InChIKey: LIMOEMNYRGCZRZ-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 528.53, ALogP 4.56, HBA 7, HBD 2, PSA 93.82, QED 0.22
Compound (SMILES): CC(C)(NC(=O)c1cnc(-c2cscn2)nc1O)c1ccccc1
InChIKey: FHQSFIUCUOLNKE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 340.41, ALogP 2.97, HBA 6, HBD 2, PSA 88, QED 0.76
Compound (SMILES): NS(=O)(=O)CCCC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: PWGLZWTVFBLIDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.5, ALogP 0.42, HBA 8, HBD 3, PSA 144.35, QED 0.34
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccc(Cl)cc4C3=O)[C@H]3C(=O)N(c4ccccc4Cl)C(=O)[C@@H]23)cc1
InChIKey: FVTRZPUEHVPEIL-LPOKKUQKSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.34, ALogP 5, HBA 5, HBD 0, PSA 80.75, QED 0.36
Compound (SMILES): Cc1c(/N=C/c2cn(C(=O)c3ccccc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: XURGLESUGRETAB-OGLMXYFKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 434.5, ALogP 4.88, HBA 6, HBD 0, PSA 61.29, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C(N)=O)cc4n3)C2)cc1
InChIKey: OBHIERMOPIJJOL-LJQANCHMSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.5, ALogP 2.57, HBA 6, HBD 3, PSA 130.31, QED 0.5
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: UBWIBAPMMSCILA-BGYRXZFFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 incubated for 60 mins
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.98, ALogP 5.87, HBA 5, HBD 1, PSA 70.84, QED 0.38
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)[C@@H](C)C1
InChIKey: ZAVSMABHFLBCSH-WMLDXEAASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN(CCN(C)C)S(C)(=O)=O)c(C=O)nc32)ncc1C#N
InChIKey: ITNZAPINLBLEPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in presence of dofetilide by competition binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 559.65, ALogP 1.49, HBA 10, HBD 1, PSA 158.06, QED 0.3
Compound (SMILES): NC(=O)c1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: OODAUUFBIANTSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.02951 nM (pChEMBL 10.529999732971191)
Descriptors: MW 451.9, ALogP 3.19, HBA 4, HBD 2, PSA 84.66, QED 0.6
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIKey: SMIDTBQDRSQNBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.28, ALogP 3.85, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): CNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIKey: KVZAGGFCRGCYNF-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.75, ALogP 3.85, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): COc1cc(OC)c2c(N3CCOC[C@@H]3C)nc(-c3cc(C)c(OCC(=O)NO)c(C)c3)nc2c1
InChIKey: YNKCKMSTJFFZQT-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482.54, ALogP 3.04, HBA 9, HBD 2, PSA 115.27, QED 0.39
Compound (SMILES): CCC(=O)NCCC1CCCN(c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)C1
InChIKey: LPNSYLWUGJRUTJ-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.59, ALogP 4.08, HBA 7, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(C(=O)N4CCOCC4)cc3)CC2)cc1
InChIKey: NALIOKLWLFSTCV-IZLXSDGUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 520.67, ALogP 3.07, HBA 6, HBD 3, PSA 94.14, QED 0.33
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(Cc2ccccc2)CC1
InChIKey: BCUVXNBDAPTXPR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.49, ALogP 3.81, HBA 3, HBD 2, PSA 40.29, QED 0.75
Compound (SMILES): Cc1nc(N2CCCC(F)(F)CC2)c(C(=O)Nc2ccnc(S(N)(=O)=O)c2)cc1C(F)(F)F
InChIKey: IFWUDQJJPUXEKC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 493.46, ALogP 3.33, HBA 6, HBD 2, PSA 118.28, QED 0.63
Compound (SMILES): C[C@@H]1CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: YGVSSBPHNLLAHU-BDJLRTHQSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.4, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): COc1ccc(Nc2cc(-c3ccco3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIKey: HSRZYXKJFZIDIO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.42, ALogP 5.69, HBA 4, HBD 2, PSA 67.26, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc([C@H]3C[C@@H]3NCC3CCN(CCCc4ccc(C(=O)NO)cc4)CC3)cc2)cn1
InChIKey: RHYDLZPXYPVUIP-IZLXSDGUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.65, ALogP 4, HBA 6, HBD 3, PSA 82.42, QED 0.3
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccncc3)ccn2)ccn1
InChIKey: KHEIUPOYODWFKT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) measured after 120 mins of incubation by ADP-Glo kinase assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 428.5, ALogP 4.83, HBA 8, HBD 2, PSA 97.98, QED 0.43
Compound (SMILES): COc1cccc(-c2nc([C@@H]3CC(=O)N(Cc4ccccc4)C3)no2)c1
InChIKey: QUPLLCVPRZAHMD-MRXNPFEDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.39, ALogP 3.26, HBA 5, HBD 0, PSA 68.46, QED 0.71
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN=C2
InChIKey: TVABXPHWPOLVTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 486, ALogP 4.78, HBA 8, HBD 2, PSA 105.57, QED 0.5
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
InChIKey: ZQDOELMUWDIGTJ-FBWMHHRESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 528.7, ALogP 0.92, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: OGKZAMJVQHIOJQ-QNBIHUHRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 3985.53
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4ccccc4[N+](=O)[O-])n3)cc2oc1=O
InChIKey: RVGBAWZNWQFUGI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 2335 nM (pChEMBL 5.630000114440918)
Descriptors: MW 487.47, ALogP 3.94, HBA 10, HBD 1, PSA 140.7, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC1=O
InChIKey: SKIUHMVUPOKDQC-BXVVFHCESA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 2304.69
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)c4ccccc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: XTYBEUIDYVWHET-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 532.57, ALogP 6.39, HBA 7, HBD 1, PSA 95.98, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)c1
InChIKey: OOGLJRVRAKONHK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant human His-tagged KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and measured after 15 mins by ADP-Glo kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.59, ALogP 3.85, HBA 6, HBD 2, PSA 94.64, QED 0.62
Compound (SMILES): CCCCCCNC(=O)n1cc(Cl)c(=O)n(C(=O)OCC(C)C)c1=O
InChIKey: PBVLSEVDIRSYGE-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.84, ALogP 2.44, HBA 7, HBD 1, PSA 99.4, QED 0.74
Compound (SMILES): Cc1occc(=O)c1OCCN1CCN(C(=O)c2ccccc2)CC1
InChIKey: CLMBQXIZKJAQAQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 342.39, ALogP 1.79, HBA 5, HBD 0, PSA 62.99, QED 0.83
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(F)cc3c2=O)cc1
InChIKey: JQVQDOAWGVPICK-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.36, ALogP 2.12, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): Cc1cn(-c2ccc(F)c(Cl)c2)nc(C(=O)Nc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)c(F)c2)c1=O
InChIKey: IPVKZWOFSNVWCQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using peptide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 551.94, ALogP 5.26, HBA 7, HBD 2, PSA 115.21, QED 0.32
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)ccc1CC(=O)O
InChIKey: VDGDKXGGTMPHEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibitory Activity Assay: 1. Preparation of RORgamma Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORgamma LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 527.33, ALogP 6.82, HBA 3, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): O=c1ccn(CCCOc2ccc(-c3nnn[nH]3)cc2)c(=O)[nH]1
InChIKey: XSOWPJRTBPCDBY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A expressed in Sf9 cells using cAMP as substrate after 3 hrs by IMAP TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 314.31, ALogP 0.19, HBA 7, HBD 2, PSA 118.55, QED 0.63
Compound (SMILES): Cc1c(F)cc(F)cc1[C@@H](C)N(C(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1
InChIKey: YSERDLPZFXTFNG-OPAMFIHVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.45, ALogP 4.7, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): Cc1n[nH]cc1C(=O)NCCN1CCOCC1
InChIKey: FWDZCAYVYJZMCG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP -0.22, HBA 4, HBD 2, PSA 70.25, QED 0.76
Compound (SMILES): N#Cc1ccc(NC2=NC(=O)C(c3ccccc3)N2)c(O)c1
InChIKey: ULOZITGKQPTPQD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 292.3, ALogP 1.9, HBA 5, HBD 3, PSA 97.51, QED 0.73
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4Cl)cc3)ccc2c1.[Cl-]
InChIKey: JXOWVLWEBWUEGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 431.94, ALogP 4.81, HBA 2, HBD 1, PSA 42.21, QED 0.43