lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC(F)(F)F)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VAHPXTJQSWECIC-CXAGYDPISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activation of human 5-HT2A receptor
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 377.41, ALogP 3.45, HBA 2, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): C/C(=C\Cc1cccc2c1OC(c1ccc(Br)c3ccccc13)CC2=O)C(=O)O
InChIKey: XPTBYJKFISSLFG-NTEUORMPSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM0
Assay: Inhibition of GLUT9 (unknown origin) overexpressed in uric acid-induced HEK293 cells by patch clamp analysis
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 451.32, ALogP 5.88, HBA 3, HBD 1, PSA 63.6, QED 0.5
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: ITKMEHIIJSOLLY-VCUSLETLSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3cc4ccccc4o3)ncc2c1OC
InChIKey: XSIBQEROLURJHE-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.33, ALogP 4.67, HBA 4, HBD 0, PSA 44.49, QED 0.55
Compound (SMILES): CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)cn(CCCCCC(=O)NO)c1C
InChIKey: DJBVOGNWDOHTSC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cells incubated for 72 hrs by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.41, ALogP 3.64, HBA 6, HBD 2, PSA 114.47, QED 0.23
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)CC1SCc1ccco1
InChIKey: CSQJNWCGXIERDA-MBYSJIBESA-N
Target: Pachytene checkpoint protein 2 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q15645
Assay: Binding affinity to TRIP13 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 447.47, ALogP 2.29, HBA 9, HBD 1, PSA 113.3, QED 0.64
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccc(CO[N+](=O)[O-])cc2)cc1
InChIKey: PJEXCURTCZYDMC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 60 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 500.51, ALogP 3.98, HBA 8, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3ccc(C(=O)Nc4ccccc4)cc3)ncc2c1O
InChIKey: WVYVNBUVIYZVNA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.41, ALogP 4.87, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1C[C@H](F)C(=O)N1c1ccc(F)c(F)c1)n2[C@H]1CC[C@H](O)CC1
InChIKey: GHSPKSUJZGNCRJ-JNLMMFOCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 524.54, ALogP 5.88, HBA 6, HBD 1, PSA 84.39, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3ccccc3)ncc2c1OC
InChIKey: MNJCTXIKSFCWJW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1cccc(F)c1-c1nc(C(=O)Nc2cc(F)ccc2N2CCC(NS(N)(=O)=O)CC2)cn2ccnc12
InChIKey: RIAYACGATFTEMH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate incubated for 15 min by absorbance based analysis
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.58, ALogP 2.7, HBA 8, HBD 3, PSA 143.95, QED 0.32
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: OIYSQHUALQGVNP-ATIYNZHBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 472.56, ALogP 5.17, HBA 5, HBD 0, PSA 58.56, QED 0.52
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: UNLJYDQMMAMQCI-UOZFTJLZSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1)NC1CCCCC1
InChIKey: UMHLQZZYEINYED-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human HDAC6 (1 to 1215 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.52, ALogP 3.38, HBA 4, HBD 4, PSA 114.53, QED 0.33
Compound (SMILES): CN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21
InChIKey: ZOGVHAJBIUZCJV-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 437.81, ALogP 4.33, HBA 3, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): O=C(CCCCCCNc1nccc(-c2sc(-c3ccccc3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1)NO
InChIKey: ZBUVKZFJRCJJKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 15.59 nM (pChEMBL 7.809999942779541)
Descriptors: MW 682.75, ALogP 7.02, HBA 9, HBD 4, PSA 146.2, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1ccc2ccccc2n1
InChIKey: SCRWACFWFJCVQP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full-length recombinant human HDAC6 (1 to 1215 residues) extracted from Sf9 cells using ZMAL (ZLys(Ac)-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.5, ALogP 2.91, HBA 5, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): COc1ccc2nc(-c3ccccc3)ccc2c1O
InChIKey: KLQIYHFJNSWJMU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): C#CCN(C)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: NTIBYWGZNANJNM-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activation of human 5-HT2A receptor
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 319.41, ALogP 2.13, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): COc1cc(Nc2nc(N3CCN(c4ncc(C(=O)NO)cn4)CC3)ncc2Cl)cc(OC)c1
InChIKey: UWNMQSXTDFGZFL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) measured after 30 mins by fluorescence based assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 486.92, ALogP 2.13, HBA 11, HBD 3, PSA 137.86, QED 0.33
Compound (SMILES): COc1cc(-c2cc(-c3ccc(N)cc3)nn2C(N)=S)cc(OC)c1OC
InChIKey: MPUIHRHHZYQFGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.46, ALogP 2.92, HBA 7, HBD 2, PSA 97.55, QED 0.52
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)Nc1ccccc1F
InChIKey: PJTNASISQMTWJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.68, ALogP 4.67, HBA 9, HBD 2, PSA 131.76, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)cn1
InChIKey: DPEDZHZCLRBPSO-QFQXNSOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 497.53, ALogP 4.31, HBA 7, HBD 0, PSA 80.68, QED 0.41
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)CC(=O)N5)CC3)ccc2o1
InChIKey: KADXEGVFWOSNCE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 6757 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.47, ALogP 2.39, HBA 5, HBD 2, PSA 91.81, QED 0.68
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccc(C#N)cc4)ccnc23)cc1F
InChIKey: GHMGPHBXNMMXOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 4.34, HBA 6, HBD 1, PSA 75.24, QED 0.55
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2Cc3ccccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: NUSPCNSRGWNZOD-AZGAKELHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 438.58, ALogP 5.2, HBA 4, HBD 0, PSA 49.33, QED 0.56
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(Cl)cccc4Cl)c3c2)[nH]n1)NO
InChIKey: QDZSPZAGUMSAMI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescent based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 529.43, ALogP 5.57, HBA 6, HBD 4, PSA 124.93, QED 0.11
Compound (SMILES): COc1ccc2cc(-c3ccc(C(F)(F)F)cc3)ncc2c1O
InChIKey: WRQGAWDLFWGMGT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.28, ALogP 4.63, HBA 3, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: MFIRTWGENGZXDW-JKSFWZLDSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): Cc1cnc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)s1
InChIKey: LFWCEAVXBWZYKA-AUSIDOKSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.56, ALogP 4.67, HBA 7, HBD 0, PSA 71.45, QED 0.42
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3CCc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: IQBQPKYTEMWHQG-BKMJKUGQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 482.56, ALogP 4.5, HBA 6, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3ccccc3)n2)c1
InChIKey: AHSULABMWQXHMG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.49, ALogP 3.02, HBA 7, HBD 0, PSA 72.08, QED 0.5
Compound (SMILES): O=C1CCC(N2Cc3cc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: MFIRTWGENGZXDW-WIIYFNMSSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3CCc4ccccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: JKZNWYLSCFXDCS-WIOPSUGQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 450.55, ALogP 4.05, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4cc5c(cc4F)NC(=O)C5)CC3)ccc2o1
InChIKey: SUIGBMXFUXYLGX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 422.46, ALogP 2.53, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccc(CO[N+](=O)[O-])c2)cc1
InChIKey: KNYKIGOPJVZUBD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 60 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 500.51, ALogP 3.98, HBA 8, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)Nc1ccccc1
InChIKey: IYLOIWOVEQVPDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 4.53, HBA 9, HBD 2, PSA 131.76, QED 0.26
Compound (SMILES): C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)COC[C@@H]1O
InChIKey: LVPXBXFMUREXPT-WJTHNFPRSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 in human PBMCs assessed as Ser935 dephosphorylation incubated for 90 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.99, ALogP 2.66, HBA 8, HBD 1, PSA 71.58, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3ccnc4ccccc34)cc(C(F)(F)F)c2)nn1C
InChIKey: CNEQKRIGZKMAPX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Binding affinity to human TLX LBD assessed as dissociation constant by ITC analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 453.42, ALogP 4.8, HBA 5, HBD 2, PSA 88.91, QED 0.46
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)C(F)(F)F)cc3)ncc2c1O
InChIKey: PAIIADUHWREBDV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.36, ALogP 3.88, HBA 5, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CNC(=O)C7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: SVWOOMVGOAGCBC-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 736.27, ALogP 5.12, HBA 10, HBD 3, PSA 131.87, QED 0.16
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN[C@H]6C[C@@H](O)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CN1CC2(CNC(=O)C2)C1
InChIKey: PSDIPKDFTQEQSH-OGLKEZPNSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 709.25, ALogP 5.37, HBA 10, HBD 3, PSA 123, QED 0.17
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccccc4)ccnc23)cc1F
InChIKey: VTMLVWBRMCZLKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 4.46, HBA 5, HBD 1, PSA 51.45, QED 0.57
Compound (SMILES): CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3cc(/C=C/C(=O)NO)ccc32)CC1
InChIKey: ARQFPBSDTGWBHK-LDSPGUCXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs by [gamma-33P]ATP assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.58, ALogP 3.49, HBA 5, HBD 4, PSA 128.58, QED 0.24
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)CCC(=O)N5)CC3)ccc2o1
InChIKey: ZYMOAEMDLBCCAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)c4ccc(C)cc4)cc3)ncc2c1O
InChIKey: STPLLJNCSJLWDQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 384.44, ALogP 5.18, HBA 4, HBD 2, PSA 71.45, QED 0.51
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: DGCYMZXGGJWTPE-CJFMBICVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 484.54, ALogP 3.95, HBA 7, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): COc1cc(-c2ccc(OC(F)F)c3nn(C4CC4)cc23)cc(OC)c1OC
InChIKey: WPXVEZVGSSYCAR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using FAM-cyclic-3'5'-AMP as substrate incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 390.39, ALogP 4.67, HBA 6, HBD 0, PSA 54.74, QED 0.59
Compound (SMILES): CCCc1ccc(-c2cc(C(=O)NCc3ccncc3)c3ccccc3n2)cc1
InChIKey: AOURGSGRNPMZHA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) expressed in CHO cells
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 381.48, ALogP 5.18, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3C3=C[C@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: QJPRNMFEJIIKQS-WIIYFNMSSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): COc1ccc(-c2ncc3c(O)c(OC)ccc3n2)cc1
InChIKey: JSQWXLNHQZEUPW-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.02, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): COc1ccc2cc(-c3ccccc3)ncc2c1O
InChIKey: VMIGWJDSMGUMSC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 251.28, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cccc(-c3ncccn3)c2)c1
InChIKey: OAFQCEGEQYCFCR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.5, ALogP 3.3, HBA 7, HBD 0, PSA 80.04, QED 0.49
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCC(F)F)N3)S(=O)(=O)N1
InChIKey: VTRFCUCEJIBDSE-SNVBAGLBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 380.35, ALogP 0.25, HBA 6, HBD 4, PSA 110.77, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])O[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: JLOJBSFFOSCKTK-BXCJWUFQSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac-biotinylated peptide as substrate incubated for 120 mins by AlphaLISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CS3)S(=O)(=O)N1
InChIKey: WTMBXPFOFSWPOP-QMMMGPOBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 425.45, ALogP 1.36, HBA 6, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): COc1ccc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)C[C@@H](C)c5ccccc5)CC4)cnc32)cc1OC
InChIKey: STHPTTXXRDEGMA-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Binding affinity to USP7 (unknown origin) assessed as dissociation constant by fluorescence based thermal shift assay
Measurement: Kd = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 530.63, ALogP 3.75, HBA 8, HBD 1, PSA 98.82, QED 0.37
Compound (SMILES): O=C(CCCCCCC(=O)N1CCC(C(=O)Nc2ccc([C@@H]3[C@H]4CSCN4[C@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3C(=O)c3ccccc3)cc2)CC1)NO
InChIKey: QTKZIXCRPIHNTI-FONUCKEVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using biotinylated P53 peptide as substrate by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 758.34, ALogP 6.18, HBA 8, HBD 4, PSA 148.15, QED 0.07
Compound (SMILES): COc1ncc(-c2ccc3nccc(C(=O)NCCCCCC(=O)NO)c3c2)cc1NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: AXPPNBSZEZBBTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 599.62, ALogP 4.18, HBA 8, HBD 4, PSA 159.61, QED 0.11
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)ccc1O
InChIKey: VNSNXSBINKRROS-KZHHGSSRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using 6-carboxyfluorescein peptide as substrate incubated for 18 hrs by fluorescence based assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 407.42, ALogP 3.17, HBA 6, HBD 3, PSA 112.93, QED 0.25
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCC(=O)NO)CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIKey: VCDHRHHWIBNNBN-GWLPDBOPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.69, ALogP 6.41, HBA 5, HBD 2, PSA 88.52, QED 0.14
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5c(c4)NC(=O)CC5)CC3)ccc2o1
InChIKey: PNWDDBIQRUDOOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.5, ALogP 2.78, HBA 5, HBD 2, PSA 91.81, QED 0.66
Compound (SMILES): CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: TWJZFXHSPBBPNI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 507.58, ALogP 2.18, HBA 12, HBD 3, PSA 141.52, QED 0.25
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cnc(-c3ccccc3)s2)c1
InChIKey: NHRZLARRAZSSNB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 430.54, ALogP 3.96, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): Cc1cc(-c2cc(NC(=O)Cc3ccccc3Cl)cc(C(F)(F)F)c2)ccn1
InChIKey: NSNIVOZSZYSVSU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Binding affinity to human TLX LBD assessed as dissociation constant by ITC analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.82, ALogP 5.91, HBA 2, HBD 1, PSA 41.99, QED 0.59
Compound (SMILES): CNCCOc1ccc(-c2cc(=O)c3cc(OCCCCCC(=O)NO)cc(O)c3o2)cc1
InChIKey: SARXQRPLWDIZLZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.5, ALogP 3.21, HBA 8, HBD 4, PSA 130.26, QED 0.19
Compound (SMILES): CC(=O)Nc1nc2ccc(CCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)cc2s1
InChIKey: SYQBETOPBCDPRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.56, ALogP 3.46, HBA 7, HBD 2, PSA 104.7, QED 0.45
Compound (SMILES): Cc1cc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)nc(C)n1
InChIKey: AKVBERHBEIATDF-LJQANCHMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP extracted from HEK293 cells membrane assessed as reduction in [3H]-rosuvastatin uptake preincubated for 5 mins followed by ATP addition and incubated for 1 min under shaking condition in presence of ATP regenerating system by liquid scintillation counting method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 315.38, ALogP 3.38, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): CC(=O)[Se]c1ccccc1C(=O)O
InChIKey: DPMXBHNNOATSAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 243.12
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3CCc4ccccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: HMLZGOXPNQUWLR-JYFHCDHNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.57, ALogP 4.36, HBA 6, HBD 0, PSA 67.15, QED 0.45
Compound (SMILES): O=C1CCC(N2Cc3ccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: NUDMYJFNODNYCD-WIIYFNMSSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ncc2c1OC
InChIKey: HKBGJKVFLIXXAV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C4=C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: GVMYAADQINSFHD-UCSBTNPJSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COc1cc(-c2ccnc(Nc3cccc(N(C)C)c3)n2)ccc1O
InChIKey: JNJHIAHNEWZTRK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 (unknown origin) using poly(Glu,Tyr) as substrate incubated for 2 hrs in presence of ATP by luminescence method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.4, ALogP 3.67, HBA 6, HBD 2, PSA 70.51, QED 0.74
Compound (SMILES): COc1cc(-n2ccc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cncc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: FPBBADMFZZARGT-DQEYMECFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in human Jurkat T cells co-expressing Luc/human PD-L1 expressed in CHO-K1 cells assessed as activation of NFAT-mediated luciferase activity pretreated compound with CHO-K1 cells for 2 hrs followed by co-treatment with human Jurkat T cells for 6 hrs by Bio-Glo Luciferase assay
Measurement: EC50 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CCc3cccnc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: BOYWOUSWWTXOFQ-AZGAKELHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.59, ALogP 4.98, HBA 5, HBD 0, PSA 62.22, QED 0.56
Compound (SMILES): NC(=O)c1cc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CC5)CC3)cccc2s1
InChIKey: QCRDLOSMZWUPLM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.57, ALogP 3.25, HBA 5, HBD 2, PSA 78.67, QED 0.65
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccc3c(c2)OCO3)C(=O)CC1Sc1ccc(C)cc1
InChIKey: AXUPGAHWWSPDRD-RAMXQINQSA-N
Target: Pachytene checkpoint protein 2 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q15645
Assay: Binding affinity to TRIP13 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.5, ALogP 2.86, HBA 8, HBD 1, PSA 100.16, QED 0.66
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5nc(N)sc5c4)CC3)ccc2o1
InChIKey: SRLOZBIANMLHLV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 421.53, ALogP 3.09, HBA 7, HBD 2, PSA 101.62, QED 0.51
Compound (SMILES): CCO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: ZLEMLLJTYHFBLY-PTPZFQRBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 203.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 552.6, ALogP 6.92, HBA 6, HBD 0, PSA 73.39, QED 0.26
Compound (SMILES): CC(=O)Sc1ccccc1C(=O)O
InChIKey: HIHUAMSKWMGUNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 196.23, ALogP 2.02, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C1CCC(N2Cc3ccc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)cc3C2=O)C(=O)N1
InChIKey: HEHYLGHDIMBWTB-WEYXIGNSSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NC[C@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)c2cccc(CO[N+](=O)[O-])c2)cc1
InChIKey: KNYKIGOPJVZUBD-WLOLSGMKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 60 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 25.34 nM (pChEMBL 7.599999904632568)
Descriptors: MW 500.51, ALogP 3.98, HBA 8, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cc(-c3ccccc3)[nH]n2)c1
InChIKey: QJIOQYNIYMMLJX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 413.49, ALogP 3.23, HBA 6, HBD 1, PSA 82.94, QED 0.54
Compound (SMILES): CN1C[C@H](C(=O)N(CC(F)F)CC(F)F)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: SZPWECUJEHPMTM-MLGOLLRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activation of human 5-HT2A receptor
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 395.4, ALogP 3.4, HBA 2, HBD 1, PSA 39.34, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(OCCN3CCOCC3)nn12
InChIKey: AAQXIFQQTLXRNG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase-V804M mutant using RRRRRRRRRRRVYSTDYYRLFNPS as substrate in presence of [gamma33P]-ATP and 10 uM ATP by radiometric HotSpot assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 661.73, ALogP 4.17, HBA 9, HBD 1, PSA 87.47, QED 0.28
Compound (SMILES): O=C1CCC(N2Cc3cccc(C4=C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: STQBVRVNAOULKH-VCUSLETLSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 612.69, ALogP 4.46, HBA 5, HBD 1, PSA 92.78, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(-c3ccc4cc(C(=O)NC)n(C(C)C)c4c3)n2)c(OC)cc1N1CCN(C(C)C)CC1
InChIKey: MJNCPIASDFCLDO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin)
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 628.75, ALogP 5.59, HBA 9, HBD 3, PSA 116.65, QED 0.19
Compound (SMILES): CN(CC(F)(F)F)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: GCWFVDGZHZBCCE-MLGOLLRUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activation of human 5-HT2A receptor
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 363.38, ALogP 3.06, HBA 2, HBD 1, PSA 39.34, QED 0.89
Compound (SMILES): CNC(=O)c1cc2c(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)cccc2s1
InChIKey: ATMRHVKTLJMUTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells incubated for 30 mins
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.58, ALogP 3.47, HBA 5, HBD 2, PSA 68.44, QED 0.49
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3Cc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: XYJXHSMRSNKPCL-GBXCKJPGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 454.51, ALogP 3.8, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCCc4ccccc4)ccnc23)cc1F
InChIKey: LHYFQAJUNFPFHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of Phosphatidylinositol 4-Kinase III alpha (unknown origin) preincubated for 10 min followed by incubated with ATP for 1 hr by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.44, ALogP 4.51, HBA 5, HBD 1, PSA 51.45, QED 0.54
Compound (SMILES): COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIKey: PIFXSVGCYBHXHR-PXDATVDWSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: LC-MS/MS-Based NSD2 Enzymatic Assay: This assay employed LC-MS/MS technology to monitor the SAH production from the NSD2 enzymatic reaction. The enzymatic reaction was performed in white proxiplate plus 384-well microplate (Perkin Elmer). The reaction mixture (10 μL) were composed of 8 nM NSD2 [1-1365], 1 M SAM (USB, 10601) and 400 nM nucleosome (purified from mouse liver) in reaction buffer (20 mM Tris-HCl, pH at 8.0, 0.01% Tween 20, 10 mM MgCl2, 50 mM NaCl, 1 mM DTT, 1 mM TCEP (pH7.5)). After 90 min incubation at room temperature, 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH was added to stop the reaction.For the inhibition assay, compound solutions were transferred into the wells by Mosquito (TTP LabTech). The inhibition assays were carried out by preincubating various concentrations of the inhibitor with 5 uL reaction mixture containing 16 nM NSD2 [1-1365] and 2 uM SAM (USB, 10601) in reaction buffer. After 20 min preincubation, 5 uL solution containing 800 nM nucleosome (purified from mouse liver) in reaction buffer was added to initiate the reaction. The reaction was stopped by 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH after 90 min.The SAH production from the enzymatic assays were monitored by LC-MS/MS on an API 4000 triple quadrupole mass spec with Turbolon Spray (Applied Biosystem) coupled with Prominenece UFLC(Shimazu). Liquid chromatography was performed on a Chromolith FastGradient HPLC column (RP-18e, 25-2 mm, from Merck) at a flow rate of 0.8 ml/min. The column was connected directly to the turbo ion electrospray operating in the positive-ion mode. Mobile phase A is 0.1% FA and 2% methanol in water and mobile phase B is 0.1% FA in ACN. Injection volume was 3 μl and the autosampler was kept at 4 degree. SAH and d4-SAH were simultaneously monitored. Data were acquired and processed by Analyst software.To quantify the formed SAH, d4-SAH was added as internal standard (IS). A series of SAH (Sigma, A9384) solution at varying concentration (1-500 nM in reaction buffer) was mixed with quenching solution mentioned above. Then LC-MS/MS was carried out on API 4000 LC/MS/MS system to detect both SAH and d4-SAH. The plot of SAH peak area/IS peak area vs SAH concentration was used to generate the normalization factor of SAH. The SAH production from real enzymatic reaction was derived from the standard curve of SAH. The down-limit of our system for the detection of SAH is around 1-2 nM, and the linear range can reach up to 500 nM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 546.53, ALogP 2.73, HBA 10, HBD 3, PSA 141.23, QED 0.3
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: HIWCSAGDCGSEPU-DZNFTPFFSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 628.69, ALogP 4.19, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)C(F)(F)F)cc3)ncc2c1O
InChIKey: AXSBDDMLDGKLKO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 362.31, ALogP 4.12, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): COc1ccc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl
InChIKey: LIOAZZFAKLKJFV-HBNGBVNPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) using H4K5Ac/K8Ac/K12Ac/K16Ac biotinylated peptide as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 413.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 567.06, ALogP 6.92, HBA 7, HBD 0, PSA 82.62, QED 0.25
Compound (SMILES): N#Cc1c(N)nc2sc(C(N)=O)c(N)c2c1-c1ccc(Cl)cc1
InChIKey: DHJPTCOCQOYLAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.8, ALogP 2.75, HBA 6, HBD 3, PSA 131.81, QED 0.66
Compound (SMILES): O=C1CCC(N2Cc3cc([C@H]4C[C@@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)ccc3C2=O)C(=O)N1
InChIKey: PFPPFUYFOLLWSU-WEYXIGNSSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Induction of ePL tagged CK1alpha degradation in human MDS-L cells incubated for 60 mins by luminescence reader assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 614.71, ALogP 4.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCO[N+](=O)[O-])cc1
InChIKey: NZCWSADQVGLNQD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 60 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.51 nM (pChEMBL 8.600000381469727)
Descriptors: MW 452.47, ALogP 2.95, HBA 8, HBD 2, PSA 146.68, QED 0.2
Compound (SMILES): COc1ccc2cc(-c3ccc4ncsc4c3)ncc2c1OC
InChIKey: NMWWCIXGJQFUFM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal His-tagged recombinant human TDO extracted from Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hrs by absorbance based microplate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.39, ALogP 4.53, HBA 5, HBD 0, PSA 44.24, QED 0.56
Compound (SMILES): O=C(c1cccc(-c2ccccc2)c1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: QMYRYDFEWLATQI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R overexpressing CHO cells by FLIPR assay
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 420.52, ALogP 5.07, HBA 4, HBD 0, PSA 49.33, QED 0.45