lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc2ccccc2[nH]1
InChIKey: XAZAWFHPPSLIAB-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 422.49, ALogP 2.84, HBA 4, HBD 4, PSA 114.53, QED 0.36
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1c[nH]c2ccccc12)NCc1ccccc1
InChIKey: VLTFYYZMMQHBDN-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.5, ALogP 3.25, HBA 4, HBD 4, PSA 114.53, QED 0.24
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-NGQILDDCSA-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): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSKBXRHRSWWSNP-UAHYCAMUSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from N/C-terminal 6-his tagged human recombinant EphA1 (Lys26 to Glu547 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 782.97, ALogP 8.76, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ncn(-c3ccccc3)n2)c1
InChIKey: JQAUBUKTUAAFTO-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.47, ALogP 2.42, HBA 8, HBD 0, PSA 84.97, QED 0.5
Compound (SMILES): O=C1CN(c2c(O)cc3ccc(NCC4CC4)cc3c2F)S(=O)(=O)N1
InChIKey: OVVNHIFLGPWASE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 365.39, ALogP 1.69, HBA 5, HBD 3, PSA 98.74, QED 0.77
Compound (SMILES): c1ccc(-c2nc3c4ccccc4nc(-c4ccccc4)n3n2)cc1
InChIKey: BMFCZVCTHKBBLM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human recombinant Adenosine A3 receptor assessed as inhibition constant
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 322.37, ALogP 4.61, HBA 4, HBD 0, PSA 43.08, QED 0.48
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCCO[N+](=O)[O-])cc1
InChIKey: BEYSSIGOZDUFKL-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 = 5.27 nM (pChEMBL 8.279999732971191)
Descriptors: MW 480.52, ALogP 3.73, HBA 8, HBD 2, PSA 146.68, QED 0.16
Compound (SMILES): O=c1ccc2ccc(CCCCCN3CCN(c4cccc5sncc45)CC3)cc2[nH]1
InChIKey: NCRYSYHONVWYKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2R (unknown origin) by Ultra Lance assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 432.59, ALogP 4.67, HBA 5, HBD 1, PSA 52.23, QED 0.43
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2CCc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: ZTYVXYZQICUWOW-RPLLCQBOSA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 470.59, ALogP 5.73, HBA 4, HBD 0, PSA 49.33, QED 0.49
Compound (SMILES): Oc1ccc2cc(-c3ccc4c(c3)OCO4)ncc2c1
InChIKey: XZVFOYWLOGTJRN-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 265.27, ALogP 3.34, HBA 4, HBD 1, PSA 51.58, QED 0.73
Compound (SMILES): COc1ncc(-c2ccc3nccc(C(=O)NCCCCC(=O)NO)c3c2)cc1NS(=O)(=O)c1cc(F)cc(F)c1
InChIKey: UWTJOXOCUBXFIJ-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 585.59, ALogP 3.79, HBA 8, HBD 4, PSA 159.61, QED 0.12
Compound (SMILES): Cn1cc(CCCC(=O)Nc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: JCFJEAZEVAQWRL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 351.41, ALogP 3.26, HBA 4, HBD 3, PSA 83.36, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N)cc3)nn2C(N)=S)cc1OC
InChIKey: XPSGIGVRSABACH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 354.44, ALogP 2.91, HBA 6, HBD 2, PSA 88.32, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N1CCCN1Cc1cccc(-c2ncccn2)c1
InChIKey: XXPFPYLXMVXSBG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.41, HBA 4, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): Cn1cc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: VAOXQBUEUKVVLS-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 436.51, ALogP 2.85, HBA 5, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)ncc2c1O
InChIKey: JITFGFTVKLNPAO-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 388.4, ALogP 5.01, HBA 4, HBD 2, PSA 71.45, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)CN(Cc1ccc(C(=O)NO)cc1)C(=O)c1nccc2ccccc12
InChIKey: FUDKFYBGZNMIHI-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 434.5, ALogP 2.91, HBA 5, HBD 3, PSA 111.63, QED 0.41
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4cccc(O)c4)ccnc23)cc1F
InChIKey: BBIGPMDNCLTGTE-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 378.41, ALogP 4.17, HBA 6, HBD 2, PSA 71.68, QED 0.55
Compound (SMILES): Cn1c(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)cc2ccccc21
InChIKey: DEXLGAYXVXKSOB-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.51, ALogP 2.85, HBA 5, HBD 3, PSA 103.67, QED 0.41
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: JOZBHORUTQERIO-HNNXBMFYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ELISA
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 306.41, ALogP 2.44, HBA 3, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): CC(C)C[C@@H](CO)N1CCc2c(oc3c2C(=O)C(=O)c2ccccc2-3)C1
InChIKey: YKVUDUKZQAMEHP-ZDUSSCGKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of recombinant GST-tagged STAT3 (unknown origin) assessed as dissociation constant by Surface plasmon resonance (SPR) assay
Measurement: Kd = 8299 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.42, ALogP 3.09, HBA 5, HBD 1, PSA 70.75, QED 0.86
Compound (SMILES): CO[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-BYHUZDBLSA-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 = 184.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): Cn1cc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: SICQJFVWERAEQV-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 470.53, ALogP 3.26, HBA 5, HBD 3, PSA 103.67, QED 0.27
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23)cc1OC
InChIKey: ZWLMGVUDHASCAP-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 369.41, ALogP 2.12, HBA 8, HBD 3, PSA 150.27, QED 0.64
Compound (SMILES): O=C(c1cccnc1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: VYNNVKWZVHGHEF-PXDATVDWSA-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 467.5, ALogP 4.3, HBA 6, HBD 0, PSA 71.45, QED 0.45
Compound (SMILES): O=C1CCC(N2Cc3cccc([C@@H]4C[C@]4(C(=O)OCC(Cl)(Cl)Cl)c4ccc(Br)cc4)c3C2=O)C(=O)N1
InChIKey: YEKKEZIYLYXSAP-UAYVXKRGSA-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): NC(=O)c1cc2cccc(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)c2s1
InChIKey: QYUBFXDKQAWNEG-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 432.55, ALogP 3.21, HBA 5, HBD 2, PSA 82.43, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3ccc(Br)cc3)ncc2c1OC
InChIKey: TWHUSEJLNSNNRK-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 = 34280 nM (pChEMBL 4.460000038146973)
Descriptors: MW 344.21, ALogP 4.68, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccccc2)C(=O)CC1Sc1ccc(Cl)cc1
InChIKey: NJQQDCUAHXQACF-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 433.91, ALogP 3.48, HBA 6, HBD 1, PSA 81.7, QED 0.7
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccc(O)cc4)ccnc23)cc1F
InChIKey: HAOBGQZVIMREGU-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 378.41, ALogP 4.17, HBA 6, HBD 2, PSA 71.68, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)n1
InChIKey: YLCGFZJPUPHSLL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 64.64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 434.48, ALogP 2, HBA 6, HBD 2, PSA 85.74, QED 0.48
Compound (SMILES): O=C(CCCCCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(NC3CC3)nc21)NO
InChIKey: HKJCMFRABFUAJX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 233.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 476.36, ALogP 4.41, HBA 7, HBD 3, PSA 109.14, QED 0.24
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VXFQFYWLCSWPTG-RDTXWAMCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activation of human 5-HT2A receptor
Measurement: EC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 334.42, ALogP 2.41, HBA 3, HBD 1, PSA 63.13, QED 0.88
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCO[N+](=O)[O-])cc1
InChIKey: MNNMUAAPKOUDJG-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 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 466.49, ALogP 3.34, HBA 8, HBD 2, PSA 146.68, QED 0.18
Compound (SMILES): COc1ccc2cc(-c3ccc(C)cc3)ncc2c1O
InChIKey: HEVUUPWBNYDXMU-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 265.31, ALogP 3.92, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(-c3cc4ccc(OC)c(O)c4cn3)cc2)c1
InChIKey: PYLRKNHFUVYLOO-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 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.43, ALogP 4.88, HBA 5, HBD 2, PSA 80.68, QED 0.5
Compound (SMILES): CN1C[C@H](C(=O)N(CCF)CC(F)F)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: VMXZWHNKHPFUCH-CXAGYDPISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activation of human 5-HT2A receptor
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 377.41, ALogP 3.1, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5[nH]c(=O)ccc5c4)CC3)ccc2o1
InChIKey: ATTRDTQSDUNOQU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.48, ALogP 2.74, HBA 5, HBD 2, PSA 95.57, QED 0.52
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)C4CC4)cc3)ncc2c1O
InChIKey: UWXLUMROKUGTDD-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 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 370.43, ALogP 3.52, HBA 5, HBD 2, PSA 88.52, QED 0.72
Compound (SMILES): O=C(C1CCCCC1)N1C[C@@H]2COc3cccnc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: AKMFDRZEDLKDEL-RCZVLFRGSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.56, ALogP 4.43, HBA 6, HBD 0, PSA 71.45, QED 0.58
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-KHZPMNTOSA-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 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 500.51, ALogP 3.98, HBA 8, HBD 2, PSA 146.68, QED 0.19
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(C)(=O)=O)cc3)ncc2c1O
InChIKey: AUDKZTURAILODR-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.39, ALogP 2.99, HBA 5, HBD 2, PSA 88.52, QED 0.76
Compound (SMILES): CO[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-SNMOHMLRSA-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 = 246.1 nM (pChEMBL 6.610000133514404)
Descriptors: MW 538.57, ALogP 6.53, HBA 6, HBD 0, PSA 73.39, QED 0.29
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3Cc4ccccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)nn1C
InChIKey: FZDDFRNAUZJYNB-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 450.55, ALogP 3.97, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1
InChIKey: CRJLZKUONIFOEQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at N-terminal HA-tagged TSHR (unknown origin) stably expressed in CHO cells assessed as change in intracellular calcium level incubated for 60 mins by CRE-driven luciferase reporter based microplate reader
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 390.36, ALogP 4.08, HBA 3, HBD 2, PSA 67.43, QED 0.77
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-GZODMWGESA-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): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cnn(-c3ccccc3)n2)c1
InChIKey: KQBPICDNFNTNHQ-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 414.47, ALogP 2.42, HBA 8, HBD 0, PSA 84.97, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCC4CCCO4)cc(C)nc23)cc1OC
InChIKey: QYRCYISMXLCFTE-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 382.46, ALogP 3.62, HBA 7, HBD 1, PSA 69.91, QED 0.7
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2cc(-c3ccccc3)no2)c1
InChIKey: VRUBYJLGIKYBAN-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.47, ALogP 3.49, HBA 7, HBD 0, PSA 80.29, QED 0.5
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-FZYLFJGDSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 626.67, ALogP 4.1, HBA 6, HBD 1, PSA 109.85, QED 0.3
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
InChIKey: GQQBUTCPDHQVTA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 540.02, ALogP 4.76, HBA 8, HBD 6, PSA 157.37, QED 0.1
Compound (SMILES): Cc1cn(-c2cc(NC(=O)Cc3ccccc3Cl)cc(C(F)(F)F)c2)cn1
InChIKey: LKTRQPBMQHSQCD-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 393.8, ALogP 5.03, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): Cc1nn2c(NCc3cccc(S(C)(=O)=O)c3)ccnc2c1-c1ccc(O)c(F)c1
InChIKey: HSPXITSMPCVNQU-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 426.47, ALogP 3.57, HBA 7, HBD 2, PSA 96.59, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)ncc2c1O
InChIKey: FXOTXCFPRAWKEK-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 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 438.41, ALogP 5.89, HBA 4, HBD 2, PSA 71.45, QED 0.42
Compound (SMILES): O=C(c1ccccn1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: DUNPFBVKEJBJDW-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 467.5, ALogP 4.3, HBA 6, HBD 0, PSA 71.45, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3c(O)c(OC)ccc3n2)cc1
InChIKey: BHSSNBYNNVPIPT-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 281.31, ALogP 3.62, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2c1
InChIKey: PKOCJUBUNIOWOL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 446.51, ALogP 3.33, HBA 8, HBD 2, PSA 105.4, QED 0.36
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(C6)CN(C(C)=O)C7)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: BAOMVDDVMUNSDR-MHZLTWQESA-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 750.3, ALogP 5.47, HBA 10, HBD 2, PSA 123.08, QED 0.17
Compound (SMILES): O=C(CSc1nnc(CCn2c3ccccc3c3ccccc32)o1)Nc1ccc(F)cc1
InChIKey: DMCFIMDIRGNKKK-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of hog pancreatic alpha-amylase using soluble starch as substrate assessed as inhibition constant of free alpha-amylase preincubated for 10 mins followed by substrate addition and measured after 15 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 45050 nM (pChEMBL 4.349999904632568)
Descriptors: MW 446.51, ALogP 5.29, HBA 6, HBD 1, PSA 72.95, QED 0.34
Compound (SMILES): Nc1nc2c3cc(Br)ccc3nc(-c3ccccc3)n2n1
InChIKey: DAEVVVNWLHLTCV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human recombinant Adenosine A3 receptor assessed as inhibition constant
Measurement: Ki = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 340.18, ALogP 3.29, HBA 5, HBD 1, PSA 69.1, QED 0.58
Compound (SMILES): CCOC(=O)c1c(O)cc(O)c(Cl)c1CC(=O)Nc1cc(O)c(OC)cc1O
InChIKey: RULSXWFZXUOCOD-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.79, ALogP 2.53, HBA 8, HBD 5, PSA 145.55, QED 0.28
Compound (SMILES): Cn1cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c2ccccc21
InChIKey: BGCVJLTVNZYKAR-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.55, ALogP 3.39, HBA 5, HBD 3, PSA 103.67, QED 0.37
Compound (SMILES): Cn1ccc(C(=O)N2C[C@@H]3Cc4ccccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n1
InChIKey: YGACWIDYYAHGDD-XUZZJYLKSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 436.52, ALogP 3.66, HBA 6, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): CS(=O)(=O)O.CS(=O)(=O)O.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCC(=O)O[C@@H]2CO[C@@H]3[C@H]2OC[C@@H]3O[N+](=O)[O-])cc1
InChIKey: SGINWBUQDFZRHT-CUSZROAZSA-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 = 8.56 nM (pChEMBL 8.069999694824219)
Descriptors: MW 594.58, ALogP 2.03, HBA 12, HBD 2, PSA 191.44, QED 0.18
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccnc4ccccc34)cc(C(F)(F)F)c2)cn1
InChIKey: WENRTIDTDJOGFC-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.37, ALogP 5, HBA 4, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(Cl)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: QTUWXSUSUUUUPP-BYHUZDBLSA-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 = 389.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 555.03, ALogP 7.05, HBA 6, HBD 0, PSA 73.39, QED 0.26
Compound (SMILES): COc1ccc2cc(-c3cccs3)ncc2c1OC
InChIKey: XCOOXYBDYNSJRV-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): O=C(c1cncc(F)c1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: LBOOMLHSTGFZSQ-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 485.49, ALogP 4.44, HBA 6, HBD 0, PSA 71.45, QED 0.43
Compound (SMILES): NC(=O)c1cc2cc(N3CCN(CCc4ccc5ccc(=O)[nH]c5c4)CC3)ccc2o1
InChIKey: KIMNGVBWAHSQCA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.48, ALogP 2.74, HBA 5, HBD 2, PSA 95.57, QED 0.52
Compound (SMILES): O=C(c1cscn1)N1C[C@@H]2COc3cc(F)ccc3[C@@H]2N1Cc1cccc(-c2ncccn2)c1
InChIKey: AGUKCTFKQWNLSC-WZONZLPQSA-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 473.53, ALogP 4.36, HBA 7, HBD 0, PSA 71.45, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccc(N3CCOCC3)nn12
InChIKey: IWRYPZJFNFQTHP-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 617.68, ALogP 4.29, HBA 8, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H]3C[C@H](F)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)nnn4C)ccc32)CC1
InChIKey: LRZCYVBEUGFNBN-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 = 149.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 538.57, ALogP 5.36, HBA 7, HBD 0, PSA 78.07, QED 0.34
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C
InChIKey: BFTSWGYWHRJVNI-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Agonist activity at FSHR (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.61, ALogP 6.21, HBA 6, HBD 2, PSA 93.04, QED 0.28
Compound (SMILES): CC(C)c1cc(=O)oc2ccc(OC(=O)c3ccc(NC(=N)N)cc3)cc12
InChIKey: KQASAMHEMLKUIM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant RdRp preincubated with enzyme for 15 mins followed by single stranded polyribonucleotide template and NTPs addition and measured after 2 hrs by fluorescence spectrometric analysis
Measurement: IC50 = 4.42 nM (pChEMBL 8.359999656677246)
Descriptors: MW 365.39, ALogP 3.44, HBA 5, HBD 3, PSA 118.41, QED 0.21
Compound (SMILES): O=C1CCC(N2Cc3c(cccc3[C@H]3C[C@@]3(C(=O)OCC(Cl)(Cl)Cl)c3ccc(Br)cc3)C2=O)C(=O)N1
InChIKey: BCRNBNKOOHGSPY-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): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: GWAPVSGLXYYHBK-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 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 724.26, ALogP 5.17, HBA 10, HBD 4, PSA 140.66, QED 0.12
Compound (SMILES): C#CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: VVFYJNPJWLRFGM-DNVCBOLYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Activation of human 5-HT2A receptor
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 333.44, ALogP 2.52, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): Cc1cc(C(=O)N2C[C@@H]3COc4cc(F)ccc4[C@@H]3N2Cc2cccc(-c3ncccn3)c2)n(C)n1
InChIKey: TUAKDXOHUHYBRM-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 484.54, ALogP 3.95, HBA 7, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): COc1cc(-n2ncc3c(-c4cccc(-c5ccc(CN6CC7(CCC(=O)N7)C6)c(OC)n5)c4Cl)cccc32)cc(OC)c1CNC[C@@H]1CCC(=O)N1
InChIKey: WPFQEAYQWWLOPT-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 736.27, ALogP 5.27, HBA 10, HBD 3, PSA 131.87, QED 0.16
Compound (SMILES): COc1ccc2cc(-c3ccc(NS(=O)(=O)N4CCCCC4)cc3)ncc2c1O
InChIKey: BHJDDOKHHJECJL-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 = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.5, ALogP 3.76, HBA 5, HBD 2, PSA 91.76, QED 0.66
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2ccoc12
InChIKey: GYECOAWIYAVMFN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 321.38, ALogP 4.42, HBA 3, HBD 1, PSA 53.68, QED 0.76
Compound (SMILES): C[C@@H]1CN(Cc2ccc(C(=O)NO)cc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: BWAOKFFQWLQKFA-AUUYWEPGSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 452.52, ALogP 1.83, HBA 8, HBD 3, PSA 125.37, QED 0.4
Compound (SMILES): COc1ccc(-c2c(C)nn3c(NCc4ccc5c(c4)OCO5)ccnc23)cc1F
InChIKey: SWZZYAPUZKKSNF-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 406.42, ALogP 4.19, HBA 7, HBD 1, PSA 69.91, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc(F)c4c(c3)[nH]c(=O)n3cccc43)CC2)c(F)n1
InChIKey: QNJVMKQCYBBEMX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 64.64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 452.47, ALogP 2.14, HBA 6, HBD 2, PSA 85.74, QED 0.46
Compound (SMILES): O=C1NC(c2ccc(OCc3ccc(Cl)cc3)cc2)Nc2ccccc21
InChIKey: PXAALIHNUZBZTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.83, ALogP 4.77, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): Cc1cc(NCc2ccccc2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: KGWCTROONONUPE-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 328.42, ALogP 4.63, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Cn1ccc(-n2ncc3ccc([C@]4(C#N)CC45CC5)cc32)n1
InChIKey: WULMJLYTTAOWST-QGZVFWFLSA-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 289.34, ALogP 2.7, HBA 5, HBD 0, PSA 59.43, QED 0.73
Compound (SMILES): Nc1ccn(Cc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)c(=O)n1
InChIKey: KNJMDTIFDRHCQT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 411.47, ALogP 1.59, HBA 9, HBD 3, PSA 140.95, QED 0.26
Compound (SMILES): COc1ccc2cc(-c3ccc(C)cc3)ncc2c1OC
InChIKey: OFJKMUAMIAUQBH-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 279.34, ALogP 4.23, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Cn1cc(-n2ncc3cc(Cl)c(C4CCN(C5COC5)CC4)cc32)cn1
InChIKey: QNTMOHJVKJNXDF-UHFFFAOYSA-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 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 371.87, ALogP 2.99, HBA 6, HBD 0, PSA 48.11, QED 0.71
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SEWUWQJLDLQQSM-IPVIXKRZSA-N
Target: Ephrin type-A receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21709
Assay: Displacement of biotinylated Fc-tagged ephrin-A1 from N/C-terminal 6-his tagged human recombinant EphA1 (Lys26 to Glu547 residues) preincubated for 1 hr followed by ephrin-A1-Fc addition and measured after 4 to 5 hrs by ELISA assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 714.97, ALogP 7.74, HBA 6, HBD 3, PSA 125.7, QED 0.17
Compound (SMILES): CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: KJYRSQLWJMEJNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 398.41, ALogP 1.41, HBA 6, HBD 3, PSA 116.17, QED 0.7
Compound (SMILES): O=C(O)c1cc(NCc2ccc(-c3ccc(F)cc3)cc2)ccc1O
InChIKey: PEWZEZWZGJQFKN-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Lucia ISG cells assessed as reduction in luciferase activity preincubated for 1.5 hrs followed by 2,3-cGAMP addition and measured after 20 hrs by luminescence based analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 337.35, ALogP 4.51, HBA 3, HBD 3, PSA 69.56, QED 0.6
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12C
InChIKey: OFPJLMJVJSEKIP-NGXZDTIWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of progesterone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 374.53, ALogP 5.59, HBA 3, HBD 2, PSA 45.15, QED 0.67
Compound (SMILES): CSc1nc2cc3c(cc2n1C(=O)c1ccc(C)cc1)OCO3
InChIKey: XPCPWVBFYFKQTO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 326.38, ALogP 3.48, HBA 6, HBD 0, PSA 53.35, QED 0.67
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccco3)(C2)C1=O.Cl
InChIKey: HBWVNCMTPOWRKL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of purified recombinant human HDAC3 assessed as inhibition constant using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence microplate reader
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 599.64, ALogP 2.81, HBA 9, HBD 2, PSA 129.72, QED 0.23
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4NS(C)(=O)=O)cc3)C2=O)cc1
InChIKey: IAXJUOFHCLKDII-XMMPIXPASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.6, ALogP 4.05, HBA 5, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2ccc(CC(=O)O)cc2)cc1C(F)(F)F
InChIKey: XLJNXRHUWISSJS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXR beta transfected in HEK293T cells assessed as transfection efficiency incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.25, ALogP 3.87, HBA 2, HBD 1, PSA 61.09, QED 0.94
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: ZEXINQBGHOBKRC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) using MCH peptide as substrate assessed as decrease in Ca2+ influx incubated for 140 mins by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.51, ALogP 2.94, HBA 6, HBD 1, PSA 71.47, QED 0.65