lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: VMBSCFPYXBSHSU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 639.2, ALogP 7.68, HBA 6, HBD 1, PSA 89.59, QED 0.17
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: GVCHBMCBPBRORW-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1cccnc1OC
InChIKey: QQFUVLZEXDSLAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B 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 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 316.38, ALogP 3.13, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: QOLNTYLPEHVBQY-OCAOPBLFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 350.22, ALogP 0.07, HBA 8, HBD 6, PSA 204.45, QED 0.17
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: LKEGXJXRNBALBV-PMCHYTPCSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to NanoLuc-fused CRBN (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 528.5 nM (pChEMBL 6.28000020980835)
Descriptors: MW 785.28, ALogP 3.68, HBA 12, HBD 3, PSA 194.05, QED 0.14
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CO)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3
InChIKey: SABLEOBBNNRHAD-WNJMFGOSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of GAL4 DNA binding domain fused BCL6 BTB domain (unknown origin) expressed in HEK 293T/17 cells after 24 hrs by Bright-Glo luciferase cell reporter assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.52, ALogP 2.13, HBA 10, HBD 3, PSA 137.04, QED 0.44
Compound (SMILES): CC(C)(NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F)C(F)(F)F
InChIKey: JMOHXAUCSPMQGB-HNNXBMFYSA-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.41, ALogP 4.06, HBA 4, HBD 2, PSA 50.41, QED 0.77
Compound (SMILES): CN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: AHNQNSXUUYLQKR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.38, ALogP 2.8, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCC(F)(F)CC1
InChIKey: BCTNZAWHTKKRHH-IZLXSDGUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 510.72, ALogP 6.06, HBA 4, HBD 2, PSA 40.19, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: NWSILYZBKZBZOH-SOPRAFLKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using fluorogenic peptide as substrate by fluorescence based assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1684.99
Compound (SMILES): CN1CCN(c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: UYCJWHABGCDKEQ-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 259.31, ALogP 0.99, HBA 4, HBD 2, PSA 59.57, QED 0.8
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccnc(F)c4)cc3)c(N)c2c1C
InChIKey: MDRVWIWCHFAHMR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: XGKULQQVQWCASY-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of purified protein kinase with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 30 μl of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The ATP was used at a final concentration equivalent to the Km and the peptide substrate concentration was 1.5 μM. Dose response curves were generated to determine the concentration required to inhibit 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.54, ALogP 4.01, HBA 7, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: NPTUUUXCZCQNQS-BTDLBPIBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.37, ALogP 1.99, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): CCCCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: CIKXYXJJBOWGQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by HPLC-MS/MS method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.3, HBA 4, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2ncn3C(C)C)c1
InChIKey: ZYFRJAWGLQYBTJ-ZWKOTPCHSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using substrate ERMRPRKRQGSVRRRV in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.98, ALogP 4.44, HBA 8, HBD 4, PSA 122.78, QED 0.43
Compound (SMILES): CN(CCN)Cc1ccccc1Sc1ccccc1Cl
InChIKey: XCZUYGFLWBJNCB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) incubated for 15 mins followed by substrate addition measured after 60 mins by AlphaLisa method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 306.86, ALogP 3.88, HBA 3, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCc4ccccc4C3)cc2N1
InChIKey: MANGBYSAGCIUHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 364.49, ALogP 4.18, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): C#Cc1nc(Nc2ccccc2)nc2[nH]cnc12
InChIKey: PRKFJWMFXNJCLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human ChK1 by kinase-profiling analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 235.25, ALogP 2.08, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(C#N)c1)c1ccc(C(=O)O)cc1
InChIKey: QEJPFCHVBBYBQL-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.84, ALogP 4.59, HBA 5, HBD 2, PSA 112.31, QED 0.6
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(C(=O)C2CC2(F)F)CC4)cc1
InChIKey: PRDXEDQLSDAYKR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 471.49, ALogP 2.7, HBA 8, HBD 0, PSA 81.73, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DBJGVYJTQHCOAH-BAIHPJFXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1667
Compound (SMILES): CS(=O)(=O)c1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: OEKGPRKVGMSCTI-NUHJPDEHSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.32, ALogP 0.15, HBA 6, HBD 4, PSA 154.99, QED 0.51
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCc4ccccc4C3)cc2N1
InChIKey: WKRADRDLWGKBQG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.46, ALogP 3.79, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Cc1cc(N)nc(CCc2cc(F)cc(CCCN(C)C)c2)c1
InChIKey: QAFLXFWRGFNYKW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 3501 nM (pChEMBL 5.460000038146973)
Descriptors: MW 315.44, ALogP 3.39, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: OUZJAEBUIMKQNH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3cccc(C(N)=O)c3)cc2)CC1
InChIKey: PEBYJPFREGHAND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 486.62, ALogP 4.45, HBA 5, HBD 2, PSA 87.9, QED 0.44
Compound (SMILES): C[C@@H]1c2nnn(-c3cc(F)ccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ZBNSIPDAEHDWPC-SNVBAGLBSA-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 15 mins by LC-MS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.8, ALogP 4.23, HBA 5, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UOXWVJAPLQMAAN-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 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 404.54, ALogP 3.58, HBA 6, HBD 0, PSA 40.85, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1c1cnccn1)C2
InChIKey: BGPUMDXLINMSER-FTBJKECHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes
Measurement: Ki = 0.813 nM (pChEMBL 9.09000015258789)
Descriptors: MW 428.58, ALogP 3.77, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: SUBMPIYHZWMMCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 442.47, ALogP 3.51, HBA 6, HBD 1, PSA 90.54, QED 0.27
Compound (SMILES): CCCN(CCCCOc1ccn2nccc2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: IWAHIMCMPBOXKG-HXUWFJFHSA-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): CCCN1CCN(c2ccc(O)c3c2OCCO3)CC1
InChIKey: AIANRSPJEBRESY-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.35, ALogP 1.7, HBA 5, HBD 1, PSA 45.17, QED 0.91
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(C)c4ccccc34)c3c(N)ncnc32)C1
InChIKey: KFYRXHYWURCCBT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR cytoplasmic domain T790M/C797S mutant expressed in baculovirus expression system using TK-substrate after 20 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 401.47, ALogP 2.92, HBA 7, HBD 1, PSA 94.86, QED 0.53
Compound (SMILES): Cc1ccccc1CN1CCC(Nc2nc(Oc3c(C)cc(/C=C/C#N)cc3C)c3sccc3n2)CC1
InChIKey: YUZDXZRUOMKNCS-SOFGYWHQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 509.68, ALogP 7.02, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1
InChIKey: MYNRZMIPPXBMLY-WKILWMFISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 468.91, ALogP 4.01, HBA 8, HBD 1, PSA 118.07, QED 0.43
Compound (SMILES): CC[C@@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
InChIKey: IFSDAJWBUCMOAH-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of full length His-tagged human recombinant PI3Kgamma expressed in baculovirus by select screen kinase profiling assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.43, ALogP 3.75, HBA 7, HBD 2, PSA 101.38, QED 0.45
Compound (SMILES): CC(C)c1ccnc(NC2=NC[C@@]3(CN4CCC3CC4)O2)n1
InChIKey: WARZIEDGZWSWFA-INIZCTEOSA-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 301.39, ALogP 1.86, HBA 6, HBD 1, PSA 62.64, QED 0.9
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccc3F)cc2)nc1C
InChIKey: LMMQXRPOQVNCHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase 9 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 433.53, ALogP 3.37, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CCOCC2)CC4(F)F)cc1
InChIKey: LYJSPCIIWWKSML-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: PDE1B Inhibitory Assay: PDE1B inhibition was determined by an IMAP TR-FRET assay. The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1B enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/ml Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nl compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters. Ratios of acceptor and donor were then calculated.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 501.56, ALogP 3.5, HBA 9, HBD 0, PSA 73.89, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se][Se]C[C@H](CC(C)C)NS(=O)(=O)c2ccc(C)cc2)CC(C)C)cc1
InChIKey: SQEXWKCCTMLOMX-ZEQRLZLVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 666.67
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4)cc(C(F)(F)F)c2)CC1
InChIKey: HDTCSYZQKDPDHW-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human recombinant GST-tagged DDR1 (440 to 876 residues) expressed in baculovirus infected Sf9 insect cells using fluorescein-poly GAT as substrate preincubated for 1 hr measured after 1 hr in presence of ATP by TR-FRET LanthaScreen assay
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 510.56, ALogP 4.06, HBA 6, HBD 1, PSA 64.6, QED 0.56
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H]1Cn1cc(-c2ccc3c(c2)OCO3)c2c(N)ncnc21
InChIKey: OSAWFUCUZJNEID-CQSZACIVSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus Sf21 insect cells preincubated for 5 mins followed by Ulight-TK peptide substrate addition after 30 to 60 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 5655 nM (pChEMBL 5.25)
Descriptors: MW 427.49, ALogP 2.35, HBA 8, HBD 1, PSA 112.57, QED 0.66
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ncccc2O1
InChIKey: ZRQYLGIDTXZHEU-ONGXEEELSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 220.27, ALogP 1.32, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): COc1ccc2cccc(C(CO)CNC(=O)CF)c2c1
InChIKey: UABQHOOBSITMAZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 291.32, ALogP 2.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CCN(CC)C1CCC(C)(C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)CC1
InChIKey: ICQXQZUVCBUGLO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in HEK293 cell membranes assessed as decrease in NECA/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 15 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 460.64, ALogP 4.37, HBA 7, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): Cc1nnc(-c2cccc(CN3CCN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)CC3)n2)o1
InChIKey: KXGAQPJJCHWIRY-CVXIRMMQSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.68, ALogP 3.79, HBA 8, HBD 2, PSA 107.62, QED 0.34
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CCC(=O)NO)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: SOTWTSGQNFCYMB-SFHVURJKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 14970 nM (pChEMBL 4.829999923706055)
Descriptors: MW 438.48, ALogP 2.2, HBA 6, HBD 4, PSA 131.33, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1
InChIKey: WAJKANXMXJLTKT-MRXNPFEDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R/T790M/C797S mutant using TK-substrate after 10 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.47, ALogP 3.58, HBA 6, HBD 1, PSA 89.93, QED 0.53
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCOCCOCCOCCOc2ccc3c(c2)NC(=O)CC3)C1
InChIKey: YALCLPZHBNPXEN-JOCHJYFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at renilla luciferase-tagged human dopamine D2 receptor expressed in HEK293 cells coexpressing mVenus-fused beta-arrestin 2 assessed as induction of beta-arrestin 2 recruitment by BRET assay
Measurement: EC50 = 1870.7 nM (pChEMBL 5.730000019073486)
Descriptors: MW 524.62, ALogP 1.96, HBA 9, HBD 2, PSA 104.98, QED 0.31
Compound (SMILES): NC(=O)[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C1CCCCC1
InChIKey: CAYJNBJPGBBDAS-WMZOPIPTSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at PAR2 in human EA.hy926 cells assessed as stimulation of calcium mobilization by Fluo-4-AM dye-based FLIPR assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.51, ALogP 2.29, HBA 5, HBD 3, PSA 127.32, QED 0.61
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(Br)cc3)CC2)nc2ccsc12
InChIKey: WLNYBCNYRIJPAW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 562.54, ALogP 7.25, HBA 7, HBD 2, PSA 82.86, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: FSWRFYJQOQFQCK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.23, ALogP 3.95, HBA 4, HBD 3, PSA 87.66, QED 0.27
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1
InChIKey: GCJWCPYQXHZURA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from human D2 receptor expressed in CHO-K1 cells after 60 mins by scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433.94, ALogP 4.03, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): CNC(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: MSYSXAOSMCNJKL-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of recombinant human full length GST-tagged GRK3 expressed in baculovirus using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 308.35, ALogP 1.84, HBA 5, HBD 3, PSA 95.59, QED 0.67
Compound (SMILES): CC(CCCCCC(=O)NO)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIKey: RTLKDFQWSQARBW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in Baculovirus infected insect cells in presence of ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 342.4, ALogP 2.84, HBA 6, HBD 3, PSA 108.72, QED 0.33
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCCC3)cc2N1
InChIKey: CHNHVYIPLUZXRO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 302.42, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): C/C=C/C(=O)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: KWJJKUUEALLLPG-JRBALWBOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.94, HBA 4, HBD 2, PSA 73.91, QED 0.85
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3ncccc23)cc1
InChIKey: FBAMZGIGIXSVJK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged/N-terminal Strep2-tagged HDAC8 (1 to 377 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): Cc1cc(Oc2cncnc2)cc(C(=O)Nc2cccc(F)n2)n1
InChIKey: TWJCQHMUHQCNGD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by NADPH addition measured after 8 mins by LC/MS/MS analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 325.3, ALogP 2.76, HBA 6, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)N2)c1
InChIKey: CAUAFWWOMUGIMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 518.8, ALogP 4.38, HBA 6, HBD 2, PSA 88.48, QED 0.5
Compound (SMILES): Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1
InChIKey: NNUKCIPJCGVOKK-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.83, ALogP 3.8, HBA 6, HBD 0, PSA 76.8, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cnn(C)c2)c1
InChIKey: WLQMBDLMYOJZCC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus expression system using fluorescent-polyGT as substrate preincubated for 10 mins followed by substrate measured after 1 hr in presence of 500 uM ATP by LanthaScreen TR-FRET assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 590.65, ALogP 5.67, HBA 6, HBD 2, PSA 82.5, QED 0.29
Compound (SMILES): O=Cc1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
InChIKey: LGUYPNXAMCYIHX-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 452.51, ALogP 2.6, HBA 9, HBD 1, PSA 88.77, QED 0.41
Compound (SMILES): Cc1nc(NC(C)C)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: QRNHMYCAPGHBKI-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.55, ALogP 3.28, HBA 9, HBD 3, PSA 90.89, QED 0.57
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: WBEWCMPWKAJVJV-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 F1pIn CHO cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 420.34, ALogP 3.93, HBA 4, HBD 0, PSA 36.02, QED 0.73
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1C(N)=O.Cl
InChIKey: LNVGCSONTIIPNA-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 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 328.39, ALogP 2.83, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(Br)cc3)CC2)nc2ccsc12
InChIKey: VIULUNHNQXRPLD-ONEGZZNKSA-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): O=C(/C=C(\CO)c1ccccc1)c1ccccc1
InChIKey: YSDMFFBPTVKIEB-RVDMUPIBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) measured after 1 hrs by fluorescence based assay
Measurement: IC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.29, ALogP 2.95, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: AHBFBRPGNOVEBK-LJQANCHMSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of human ERBB4
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 579.58, ALogP 4.39, HBA 8, HBD 2, PSA 127.74, QED 0.36
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: GVCHBMCBPBRORW-ONEGZZNKSA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 574.73, ALogP 5.36, HBA 9, HBD 2, PSA 134.23, QED 0.27
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1cccnc1OC
InChIKey: QQFUVLZEXDSLAL-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.38, ALogP 3.13, HBA 4, HBD 1, PSA 43.38, QED 0.85
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O
InChIKey: QOLNTYLPEHVBQY-OCAOPBLFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 350.22, ALogP 0.07, HBA 8, HBD 6, PSA 204.45, QED 0.17
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: LKEGXJXRNBALBV-PMCHYTPCSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to NanoLuc-fused CRBN (unknown origin) transfected in permeabilized HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 785.28, ALogP 3.68, HBA 12, HBD 3, PSA 194.05, QED 0.14
Compound (SMILES): CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCC(F)(F)CC1
InChIKey: BCTNZAWHTKKRHH-IZLXSDGUSA-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 510.72, ALogP 6.06, HBA 4, HBD 2, PSA 40.19, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: NWSILYZBKZBZOH-SOPRAFLKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of recombinant human plasmin using fluorogenic D-AFK-ANSNH-iC4H9.2HBr peptide as substrate by fluorescence based assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1684.99
Compound (SMILES): CN1CCN(c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: UYCJWHABGCDKEQ-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 259.31, ALogP 0.99, HBA 4, HBD 2, PSA 59.57, QED 0.8
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccnc(F)c4)cc3)c(N)c2c1C
InChIKey: MDRVWIWCHFAHMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: XGKULQQVQWCASY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of purified protein kinase with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 30 μl of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The ATP was used at a final concentration equivalent to the Km and the peptide substrate concentration was 1.5 μM. Dose response curves were generated to determine the concentration required to inhibit 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.54, ALogP 4.01, HBA 7, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: NPTUUUXCZCQNQS-BTDLBPIBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP12 using Mca-PQGL-(3-[2, 4-dinitrophenyl]-L-2, 3-diaminopropionyl)-AR-OH as substrate after 2 to 4 hrs by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 383.37, ALogP 1.99, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): CCCCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: CIKXYXJJBOWGQD-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate by HPLC-MS/MS method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.3, HBA 4, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): CN(CCN)Cc1ccccc1Sc1ccccc1Cl
InChIKey: XCZUYGFLWBJNCB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) incubated for 15 mins followed by substrate addition measured after 60 mins by AlphaLisa method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 306.86, ALogP 3.88, HBA 3, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): C#Cc1nc(Nc2ccccc2)nc2[nH]cnc12
InChIKey: PRKFJWMFXNJCLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of human CDK7 by kinase-profiling analysis
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 235.25, ALogP 2.08, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DBJGVYJTQHCOAH-BAIHPJFXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1667
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIKey: OUZJAEBUIMKQNH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 673.64, ALogP 8.34, HBA 6, HBD 1, PSA 89.59, QED 0.16
Compound (SMILES): C[C@@H]1c2nnn(-c3cc(F)ccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: ZBNSIPDAEHDWPC-SNVBAGLBSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.8, ALogP 4.23, HBA 5, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): Cc1nc2ccccn2c(=O)c1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UOXWVJAPLQMAAN-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 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 404.54, ALogP 3.58, HBA 6, HBD 0, PSA 40.85, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: SUBMPIYHZWMMCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 442.47, ALogP 3.51, HBA 6, HBD 1, PSA 90.54, QED 0.27
Compound (SMILES): CCCN(CCCCOc1ccn2nccc2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: IWAHIMCMPBOXKG-HXUWFJFHSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55