lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: YDCLPHIJMRWSCJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 352.4, ALogP 4.89, HBA 5, HBD 1, PSA 74.74, QED 0.55
Compound (SMILES): O=c1nc(NCc2ccccc2)[nH]c2c1CN(Cc1ccc(F)cc1)CC2
InChIKey: DVQNJPCITFTLPD-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 3.08, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): O=C(NCCCNCc1ccccc1)c1ccc(-c2ccccc2)s1
InChIKey: DGYWTCBJVYXQKO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.49, ALogP 4.32, HBA 3, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): NC(=O)CNC(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: NXDAWRSNPYCGDV-FQUZAXHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 666.74, ALogP -2.63, HBA 9, HBD 9, PSA 263.94, QED 0.14
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5cnn(C(F)F)c5)c4c3C2)C1
InChIKey: IXTKCSAOBPWHAH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 469.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.15, QED 0.6
Compound (SMILES): COc1ccc(C(C)ON(CCC(c2ccc(Cl)c(Cl)c2)P(=O)(O)O)C(C)=O)cc1.N.N
InChIKey: JRXYUICLMYGFBI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate in presence of NADPH by UV-visible spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 476.29, ALogP 5.15, HBA 4, HBD 2, PSA 96.3, QED 0.38
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(OC(F)(F)F)cc3)c2=O)c1
InChIKey: QWGXECVTLVNAIC-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 574.4, ALogP 5.78, HBA 9, HBD 0, PSA 67.51, QED 0.22
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2ccc(OCF)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: BVMSMZDCKPENIV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 451.47, ALogP 5.35, HBA 4, HBD 1, PSA 67.45, QED 0.39
Compound (SMILES): CO[C@]1(C)[C@@H](O)C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: KMXWTZIYEQGIFH-XYJFISCASA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.35, ALogP 1.55, HBA 7, HBD 2, PSA 102.29, QED 0.74
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc([N+](=O)[O-])cc3)c2=O)c1
InChIKey: GLQJDBLPBVEAJX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 535.4, ALogP 4.79, HBA 10, HBD 0, PSA 101.42, QED 0.15
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cncnc3)nc3ccccc23)cc1
InChIKey: OQMJLBCKYNHBKL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.41, ALogP 3.9, HBA 6, HBD 1, PSA 66.83, QED 0.61
Compound (SMILES): Cc1ccc2cc(-c3cc(S(=O)(=O)N(C)CC(=O)N4CCOC[C@@H]4C)ccc3N3CCCC3)[nH]c2c1
InChIKey: AHVQTRMXTXRCRC-FQEVSTJZSA-N
Target: Dolichyl-diphosphooligosaccharide--protein glycosyltransferase subunit STT3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46977
Assay: Binding affinity to STT3A in human HepG2 cells assessed as apparent dissociation constant incubated for 1 hr by competition binding assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 510.66, ALogP 3.61, HBA 5, HBD 1, PSA 85.95, QED 0.55
Compound (SMILES): O=C(Cc1csc(COc2ccccc2F)n1)N1CCc2ccccc21
InChIKey: IAGRKGOJHHKWCJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Binding affinity to recombinant human TLR7 assessed as dissociation constant by SPR analysis
Measurement: Kd = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.43, ALogP 3.99, HBA 4, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: ZAAOOIRCKFYPFT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 352.44, ALogP 2.98, HBA 5, HBD 2, PSA 74.27, QED 0.74
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3cccc(F)c3)c2)C2CC2)sc1-c1ccc[nH]1
InChIKey: MMHFRQOYOQGXSX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.46, ALogP 3.86, HBA 6, HBD 2, PSA 92.83, QED 0.51
Compound (SMILES): CC(=O)N(CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O)OC(C)c1ccc(F)cc1.N.N
InChIKey: RMINSUZTPDMYIW-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate in presence of NADPH by UV-visible spectrophotometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 464.26, ALogP 5.28, HBA 3, HBD 2, PSA 87.07, QED 0.41
Compound (SMILES): CCCCCCCOc1cc(O)cc(=O)[nH]1
InChIKey: IIMJUEVPPRBXSW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 225.29, ALogP 2.43, HBA 3, HBD 2, PSA 62.32, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: XZBMLQRNQRDYCJ-HJOGWXRNSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 511.43
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CNS(C)(=O)=O)C2)c(OC(F)F)n1
InChIKey: JWPGBTSVEOJNEX-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 510.56, ALogP 2.38, HBA 6, HBD 2, PSA 117.7, QED 0.54
Compound (SMILES): CCc1cccc(CC)c1C(=O)N(CC)C[C@@](O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F
InChIKey: KLWGKPZJWJJFIW-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor (unknown origin) incubated for 24 hrs by cell based microplate analysis
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 549.57, ALogP 3.9, HBA 6, HBD 3, PSA 113.48, QED 0.33
Compound (SMILES): NC1=NN=C(/N=C/c2cccc(Br)c2)C1c1ccc(Cl)nn1
InChIKey: SYUJPVIDABKJNR-CNHKJKLMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 42910 nM (pChEMBL 4.369999885559082)
Descriptors: MW 377.63, ALogP 2.78, HBA 6, HBD 1, PSA 88.88, QED 0.82
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3cccc(NS(C)(=O)=O)c3)c2o1
InChIKey: ZVMQEAYMQRXCPP-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.62, ALogP 1.64, HBA 8, HBD 1, PSA 121.93, QED 0.54
Compound (SMILES): CCOC(=O)/C=C/C(=O)NCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: KAMYYAITYKKUJP-BUHFOSPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Estrogen receptor (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 531.59, ALogP 4.82, HBA 8, HBD 3, PSA 122.16, QED 0.12
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(CN4CCOCC4)c(C=O)nc23)ncc1C#N
InChIKey: IBODQOFOJONMBA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 505.58, ALogP 2.84, HBA 10, HBD 2, PSA 134.4, QED 0.31
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2Cl)cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1O
InChIKey: BIQJCRVAKMGXKP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST-tagged human recombinant c-MET (956 to 1390 residues) expressed in Baculovirus infected Sf9 cell expression system by ELISA analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 475.34, ALogP 6.94, HBA 4, HBD 3, PSA 98.04, QED 0.3
Compound (SMILES): COc1ccc(C#CC2CCN(Cc3cnc(NC(C)=O)s3)CC2)nn1
InChIKey: ACBCRVQIGWGDMS-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 33.76 nM (pChEMBL 7.46999979019165)
Descriptors: MW 371.47, ALogP 2.16, HBA 7, HBD 1, PSA 80.24, QED 0.83
Compound (SMILES): CN(CCCNC(=O)CSc1ccccc1)Cc1ccccc1
InChIKey: BCDJRPQDUGVCFH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 328.48, ALogP 3.42, HBA 3, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(=O)(=O)CC)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: JISVDJCUNCWBBG-PUSKMYQZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.46, ALogP 1.68, HBA 5, HBD 1, PSA 85, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
InChIKey: ZKXCQMUDYYHNDD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 326.44, ALogP 5.59, HBA 2, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): O=C(NCC1CCCN(Cc2ccccc2)C1)c1ccc(-c2ccccc2)s1
InChIKey: GYXXODGSVMIEBQ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 390.55, ALogP 5.06, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2cc(C)c(CN3CCCC3)s2)c1
InChIKey: BDUHQKFZODJWHC-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 488.7, ALogP 5.5, HBA 5, HBD 3, PSA 56.4, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: USXYKBGDCBASAS-FOYVPSEESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 4183.51
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1C1CC1
InChIKey: REIGIIMXLHRURG-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 418.85 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.59, ALogP 3.96, HBA 7, HBD 3, PSA 110, QED 0.61
Compound (SMILES): CC#CCn1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: ZXIVFJVLTSWNKV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.45, ALogP 2.76, HBA 6, HBD 2, PSA 92.83, QED 0.66
Compound (SMILES): CC(=O)Nc1nnc(N2CCN([C@@H](C)c3ccc4c(c3)OCO4)CC2)s1
InChIKey: PLUUAFJXXNCXSD-NSHDSACASA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human OGA
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 375.45, ALogP 2.11, HBA 8, HBD 1, PSA 79.82, QED 0.88
Compound (SMILES): Cc1c(COc2ccc(CNCCCO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNCCCO)cc3Cl)nsc12
InChIKey: UGQMJOUJXFFAIM-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 21.45 nM (pChEMBL 7.670000076293945)
Descriptors: MW 665.69, ALogP 7.85, HBA 8, HBD 5, PSA 98.67, QED 0.07
Compound (SMILES): CC(C)CC1C(=O)N(C)C(=O)c2nc[nH]c21
InChIKey: DCBDGAPCMHHMAS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 221.26, ALogP 1.15, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): Cl.O=C(CCc1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CZRQNXCEEHOHJB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 25.99 nM (pChEMBL 7.579999923706055)
Descriptors: MW 418.61, ALogP 5.42, HBA 3, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): C=CCN(CCc1ccccc1)Cc1cccc(OCc2ccccc2)c1
InChIKey: OWUNWARHOZCCFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 357.5, ALogP 5.5, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): CC(C)(CCOCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: JDDFCFQZZFAEEN-MHOKZKRYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 892.06, ALogP 2.62, HBA 11, HBD 5, PSA 238.72, QED 0.07
Compound (SMILES): CCOC(=O)/C=C/C(=O)OCc1cn(CCC2CCN(CCOc3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)nn1
InChIKey: RJGWNQYQRRQVLA-BUHFOSPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Estrogen receptor (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 724.84, ALogP 6.15, HBA 13, HBD 2, PSA 153.31, QED 0.07
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc4c(cc3F)NCCC4)CC2)s1
InChIKey: WTYLQNGKABAHPT-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 412.53, ALogP 3.86, HBA 5, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCCN
InChIKey: BJPRXMQSJACGCS-LJAQVGFWSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 576.89, ALogP 6.92, HBA 5, HBD 4, PSA 105.48, QED 0.07
Compound (SMILES): C[C@](O)(CN1CCN(c2ccc(S(C)(=O)=O)cc2)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: KDKWSTBIWILUBT-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 510.54, ALogP 2.49, HBA 7, HBD 2, PSA 113.74, QED 0.61
Compound (SMILES): CCN1CCN(CCNc2nccc(-c3c(-c4cccc(O)c4)nc4occn34)n2)S1(=O)=O
InChIKey: NRUJDQAGOKDQBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Enzymatic Activity Assay: Reaction biology kinase hotspot service (http://www.reactionbiology.com) was used to measure IC50. In a final reaction volume of 25 μL, kinase (5 mU to 10 mU) was incubated with 25 mM Tris (pH 7.5), 0.02 mM EGTA, 0.66 mg/ml of myelin basic protein, 10 mM magnesium acetate, and [33P-ATP] (specific activity of about 500 CPM/pmol, concentration as required). The reaction was initiated by addition of Mg-ATP mix. After incubation for 40 min at room temperature, the reaction was stopped by addition of 5 μl of a 3% phosphoric acid solution. 10 μL of the reaction was then spotted onto a P30 filtermat and washed three times for 5 minutes in 75 mM phosphoric acid and once in methanol prior to drying and scintillation counting.
Measurement: IC50 < 0.04 nM (pChEMBL 10.39799976348877)
Descriptors: MW 469.53, ALogP 2.05, HBA 9, HBD 2, PSA 129.1, QED 0.42
Compound (SMILES): CCCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: GALDNASEAMOSET-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 427.59, ALogP 5.8, HBA 4, HBD 1, PSA 42.94, QED 0.34
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3cccc(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: ZMXJLIBVJJOKQL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of human EphA2 by FRET assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 593.68, ALogP 6.47, HBA 6, HBD 2, PSA 77.57, QED 0.24
Compound (SMILES): CCOc1cc(CN2CCC(C)(COc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: QEICEGLMIFIISK-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 3414 nM (pChEMBL 5.46999979019165)
Descriptors: MW 521.63, ALogP 6.67, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: GNTJTZKWXHVTME-VEVVMTGTSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 5065.78
Compound (SMILES): CC(C)C1(O)c2ccccc2-c2ncccc21
InChIKey: VQGAKSMYTWYVAJ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 assessed as residual PDH activity in presence of ATP using sodium pyruvate/Coenzyme A/thiamine pyrophosphate as substrates incubated for 90 mins by UV-transparent microplate analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 225.29, ALogP 2.95, HBA 2, HBD 1, PSA 33.12, QED 0.81
Compound (SMILES): N=C(N)Nc1nnc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: HDKQIJLECDOGGW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 439.48, ALogP 2, HBA 6, HBD 4, PSA 137.09, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccsc4)cc3F)ncnc2cc1OC
InChIKey: MFIHMOPJSDWXAR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.56, ALogP 5.72, HBA 7, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): Cc1cc(Nc2ncc(F)c(-c3ccc4nn(C)c(C(C)C)c4c3)n2)ncc1N1CCNCC1
InChIKey: GOPDWIWLPUUQTK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 460.56, ALogP 4.15, HBA 8, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCN(C(=O)C2CC2)C1
InChIKey: AKTPNGKZOWPQBV-WBVHZDCISA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.53, ALogP 5.88, HBA 5, HBD 1, PSA 63.69, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CSCC(=O)NCCCC[C@@H](NC(=O)CC[C@@H](NC(=O)CC[C@H](NC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: RGRRKADIVYBCFO-DSVYHAMZSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 5072.72
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(-c3cnc4ccccn34)cs2)cc1
InChIKey: JKELFNOVIVDBLP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.36, ALogP 4.11, HBA 7, HBD 1, PSA 85.36, QED 0.45
Compound (SMILES): Cc1nc2sc3c(NCc4ccc(C(C)(C)O)cc4)ncnc3c2c(C)c1Cl
InChIKey: JADMTCROWXWLPT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 412.95, ALogP 5.35, HBA 6, HBD 2, PSA 70.93, QED 0.47
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1ccc(OCCOCCOCCOCCN2C(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)c3cc(I)ccc32)cc1
InChIKey: KMQJXGANIHXQOS-XICOUIIWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to CM5 chip-immobilized NLRP3 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1051.59
Compound (SMILES): Cc1csc(-c2cn(C)c(=O)c3cn(CC4CC(C(=O)NC5CCCCC5)CCN(C)C4)nc23)n1
InChIKey: RTOPGNBTORKABO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 496.68, ALogP 3.57, HBA 8, HBD 1, PSA 85.05, QED 0.58
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: ZTQORBCMPHRQSU-DEOSSOPVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 678.19, ALogP 5.93, HBA 10, HBD 2, PSA 131.28, QED 0.15
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](C(C)(C)O)[C@H]2C(=O)N(C)c2ccc(F)c(Cl)c2)n1
InChIKey: SMGKTRHKTGUZDX-QAPCUYQASA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 484.88, ALogP 4.31, HBA 5, HBD 1, PSA 80.46, QED 0.65
Compound (SMILES): Cc1ccc(C[C@@H](COCCC#N)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: UEJRZAHCBBDPIN-TUXUZCGSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 453.59, ALogP 5.26, HBA 6, HBD 1, PSA 79.62, QED 0.35
Compound (SMILES): O=C1CNC(=O)/C(=C/c2ccc(C(=O)NO)cc2)N1
InChIKey: AHTUTRXICDVMDB-UITAMQMPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 261.24, ALogP -0.61, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): CCc1nn(C(C)c2nn(-c3cccnc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: HXGILKWVAKZSJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 418.89, ALogP 3.97, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): O=c1n(Cc2ccccc2C(F)(F)F)c2ccccc2n1C1CCN(c2c(F)cccc2F)CC1
InChIKey: HCHXWXYPRPTKOO-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 487.47, ALogP 5.99, HBA 4, HBD 0, PSA 30.17, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](C)C(N)=O
InChIKey: ZZSFRIFFCSPDIB-KXVXADKUSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 4227.71
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cccc(-n3cc(CN4C(=O)C(=O)c5ccccc54)nn3)c2)cc1
InChIKey: ZWVSYSXUDJDCDL-NTCAYCPXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 477.52, ALogP 3.96, HBA 7, HBD 0, PSA 88.4, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(CCC(C)(C)C(=O)O)C2)c(OC(F)F)n1
InChIKey: AHMHQDZHVSRILS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 489.56, ALogP 4.81, HBA 5, HBD 2, PSA 91.76, QED 0.5
Compound (SMILES): COc1cc(SSC(C)(C)C)c(OC)cc1CCN.Cl
InChIKey: XUXDYWCYEZKJGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 301.48, ALogP 3.74, HBA 5, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BEGPLMOMCBMKCT-LJAQVGFWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 555.72, ALogP 6.04, HBA 5, HBD 4, PSA 108.14, QED 0.18
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: OIJXWLXNEXPASL-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of human EphA2 by FRET assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 628.12, ALogP 7.12, HBA 6, HBD 2, PSA 77.57, QED 0.22
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3C(F)(F)F)CC2)c1Cl
InChIKey: YDYRWNFZVSTZQT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 448.86, ALogP 2.7, HBA 7, HBD 0, PSA 85.39, QED 0.61
Compound (SMILES): FC(F)(F)Oc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: BZSVROCPWUFCSS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 411.38, ALogP 5.91, HBA 5, HBD 1, PSA 60.18, QED 0.43
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)N2CC(C#N)C2)n2c(=N)n(C(C)c3ccc(C)cc3)c3cccnc32)cc1
InChIKey: WYTRELALXGTYAT-UQTORGHUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 478.6, ALogP 4.31, HBA 6, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): COc1cc2c(C3=CCCCC3)nc(N)nc2cc1OCCCN1CCCC1
InChIKey: AVBQMCJQNFJMRX-UHFFFAOYSA-N
Target: Spindlin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y657
Assay: Displacement of FL-H3K4me3 peptide from human N-terminal His10 tagged SPIN1 (G21 to S262 residues) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 84300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 382.51, ALogP 4.04, HBA 6, HBD 1, PSA 73.5, QED 0.73
Compound (SMILES): CCC(c1ccc(C)cc1)n1c(=N)n([C@H](COC)Cc2ccc(C)cc2)c2ccccc21
InChIKey: APKDRFBCTSGBNK-SKCDSABHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 427.59, ALogP 5.97, HBA 4, HBD 1, PSA 42.94, QED 0.37
Compound (SMILES): [O-][S+](CCN1CCN(c2ccncc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: OHQVIQCYPAMHKS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 441.55, ALogP 4.02, HBA 4, HBD 0, PSA 42.43, QED 0.52
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H]3CCC[C@H]3O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(O)CC3)cn2)c1C
InChIKey: ZYVSDZYUKVQUIR-YYFXGUOYSA-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 Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 648.81, ALogP 5.22, HBA 8, HBD 5, PSA 139.71, QED 0.16
Compound (SMILES): CCc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)s1
InChIKey: FWKFTKPZPYRQTP-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 64030 nM (pChEMBL 4.190000057220459)
Descriptors: MW 402.56, ALogP 5.8, HBA 5, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): COc1ccc(Cn2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3cc(C)ccc32)cc1
InChIKey: CJPOAGZXUPAERB-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 413.47, ALogP 1.52, HBA 7, HBD 4, PSA 104.31, QED 0.51
Compound (SMILES): NC(=O)c1nc(N(c2cn[nH]c2)C2CC2)sc1-c1cc(C(=O)c2ccccc2)c[nH]1
InChIKey: JLSCWCMKYHZEOP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 418.48, ALogP 3.49, HBA 6, HBD 3, PSA 120.76, QED 0.4
Compound (SMILES): NCC(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: LTKKXXPHDDUZEE-OIBJUYFYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.1
Compound (SMILES): COc1ccc(/C=C/C(=O)CC2(O)C(=O)Nc3cc(Br)ccc32)cc1
InChIKey: BCDOZORFKMSIFP-QHHAFSJGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 402.24, ALogP 3.27, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): C[C@H]1CNCC[C@@H]1NC(=O)C1(Cc2cccc(Cl)c2)CC1
InChIKey: UAXCUWULJAVSKD-WFASDCNBSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at SSTR4 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cellular cAMP level incubated for 30 mins by HTRF analysis
Measurement: EC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 306.84, ALogP 2.78, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): O=S(=O)(c1ccc(-c2nsnc2-c2cc3c(-c4cccc(O)c4)nnc-3co2)cc1Br)C(F)(F)F
InChIKey: WQYHRMNJTLKHHT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 583.37, ALogP 5.79, HBA 9, HBD 1, PSA 119.07, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)N2CCC(C(=O)N[C@H](CCCCN)C(=O)N3CC[C@H](N)C3)CC2)cc1
InChIKey: YQYRZEZDMHAWCC-AQCFQUHCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 1134.68
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1c2cccc[n+]2CC(=O)N1C
InChIKey: UKLKMYRQKOWEEN-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 310.38, ALogP 1.74, HBA 2, HBD 1, PSA 53.29, QED 0.86
Compound (SMILES): COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: RDIKQPPCBLVPNF-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 560.74, ALogP 5.92, HBA 7, HBD 3, PSA 101.58, QED 0.15
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2ncccc2[nH]1
InChIKey: LBACAWHGMXZBGY-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): COc1ccc(CN2[C@H](C)c3[nH]c4ccccc4c3C[C@H]2C(=O)NCc2ccc(C(=O)NO)cc2)cc1
InChIKey: QVOLRHFIVLLKJX-DWXRJYCRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.58, ALogP 4.1, HBA 5, HBD 4, PSA 106.69, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: DXVRKGXRZQNFPI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 454.53, ALogP 4.08, HBA 4, HBD 3, PSA 86.6, QED 0.31
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)CO)n2c(=N)n(C(C)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: VPHZDMLRKNMGQK-FHZUCYEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 456.59, ALogP 4.04, HBA 5, HBD 3, PSA 83.04, QED 0.37
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(N[C@H]2CC[C@H](N)CC2)ncc1-c1ccccc1
InChIKey: MGAVNJSRYLPSDA-MXVIHJGJSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.62, ALogP 4.75, HBA 7, HBD 3, PSA 110, QED 0.46
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2cccc(-c3ncccn3)c2)c1
InChIKey: JOFVCMFATFJQCO-QHCPKHFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHO cells preincubated for 120 mins followed by orexin-A addition by FLIPR assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 454.6, ALogP 5.73, HBA 5, HBD 0, PSA 58.98, QED 0.39