lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCN3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: QYAZNTGNUDRPNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.49, ALogP 2.07, HBA 6, HBD 5, PSA 145.18, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1
InChIKey: ZDYHHMHXNVBIAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.43, ALogP 2.13, HBA 5, HBD 5, PSA 145.18, QED 0.41
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-NBGIEHNGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: UZISGDYRMAXEPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 668.62, ALogP 7.03, HBA 9, HBD 1, PSA 103.63, QED 0.12
Compound (SMILES): Cc1cc(/C=N/NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sccc4n3)cc2)cc(C)c1O
InChIKey: RSMAHTSDYGXRPV-JFLMPSFJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of purified PDGFRbeta (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 502.6, ALogP 4.67, HBA 8, HBD 3, PSA 111.97, QED 0.27
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
InChIKey: YXALICSPLRPVAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using (Ac)RHKK(Ac)-AMC substrate by fluorescence assay based Morrison's equation based enzyme kinetic analysis
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 383.41, ALogP 4.38, HBA 4, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2
InChIKey: VZIRLMPZNVYXDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to muscarinic M5 receptor (unknown origin)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): c1ccc2c(NCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: FGYOUZJTBKNABF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 314.39, ALogP 4.31, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): Cc1ccc2nccc(NCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: YKNISNOKAVDJNX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2c(NCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: ZEJCAUGJSXGWIE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): COc1ccc2c(NCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: YUGFJKZNDFXBRF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1cccc2c(NCCNc3ccnc4c(C)cccc34)ccnc12
InChIKey: DZTKYUPHGYMDEB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: WBBAPMUEBOCQHN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(OC)cc34)c2c1
InChIKey: PXQYFYKYPSFRJV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): Cc1ccc2c(NCCCCCCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: LTACTAZJIYCENM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2c(NCCCCCCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: UZQGZSISQVAYCO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): COc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12
InChIKey: XGRRECSBDVKHCC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D adrenergic receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIKey: GOEYECACIBFJGZ-NPAGUKBMSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R4G1
Assay: Agonist activity at rat MrgX1 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 1971.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 20 degC by surface plasmon resonance assay
Measurement: Kd = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
InChIKey: AUSCDMYCFSINPV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Time-resolved fluorescence energy transfer (TR-FRET) with MCL1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 674.77, ALogP 6.02, HBA 12, HBD 2, PSA 148.25, QED 0.19
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: VZRIHFZJVIOJBE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Antagonist activity at platelet-activating factor receptor in human PMNs assessed as inhibition of PAF-induced intracellular Ca2+ release by fluorescence based calcium flux assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.23
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Time-resolved fluorescence energy transfer (TR-FRET) with BCL2
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
InChIKey: DRSZMILOMUPIBJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human neurotensin 1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.91, ALogP 3.22, HBA 7, HBD 3, PSA 108.9, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: BXGDHYRLQOHUCE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/Anhui/1/2005 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 450.58, ALogP 4.31, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: LLHTUGRWLRRIHA-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 143.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 485.02, ALogP 4.96, HBA 4, HBD 3, PSA 87.66, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2)[C@H]1NC(C)=O
InChIKey: YDCPBCKJEDRRRN-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Jiangsu/1306/2014(H5N8)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 17.87 nM (pChEMBL 7.75)
Descriptors: MW 456.61, ALogP 4.37, HBA 5, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): Cc1nc(NC(=O)c2cc(CNC(=O)C(C)C)cnc2C(F)F)[nH]c1-c1ccc(C(F)(F)F)cc1
InChIKey: BZYSILFNUIGABU-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human whole blood assessed as inhibition of LPS-induced PGE2 production incubated for 30 mins prior to LPS challenge measured after 20 to 24 hrs by LC/MS/MS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 495.45, ALogP 5.26, HBA 4, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(Cl)cc1
InChIKey: JRZHXPWLIFIBOK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cell membranes assessed as inhibition of AVP-induced increase in Ca2+ flux preincubated for 5 mins followed by AVP addition measured after 5 mins for every 2 secs by Ca5 dye based FLIPR assay
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 334.79, ALogP 2.72, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIKey: BELMOVXJXHEYJT-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cell membranes assessed as inhibition of AVP-induced increase in Ca2+ flux preincubated for 5 mins followed by AVP addition measured after 5 mins for every 2 secs by Ca5 dye based FLIPR assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 368.34, ALogP 3.09, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
InChIKey: FRAOYGZBTRQIIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.41, ALogP 4.34, HBA 6, HBD 3, PSA 96.37, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(C)nc2cc1O
InChIKey: FTPRXFGKAYDBGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.44, ALogP 4.65, HBA 6, HBD 3, PSA 96.37, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCO
InChIKey: YBJZSILFXVVNBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.46, ALogP 4.01, HBA 7, HBD 3, PSA 105.6, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)O
InChIKey: VAJKCEBFUQHYLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.45, ALogP 4.1, HBA 7, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(N)=O
InChIKey: BWBXMAUREFHJBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.46, ALogP 3.5, HBA 7, HBD 3, PSA 128.46, QED 0.38
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N)nc2cc1O
InChIKey: PHIBSMYTSFICFG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.43, ALogP 3.92, HBA 7, HBD 4, PSA 122.39, QED 0.4
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
InChIKey: LCHQFTFHRSXLRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.57, ALogP 5.39, HBA 8, HBD 4, PSA 121.29, QED 0.21
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)ccc1O
InChIKey: NTSFJJIHHGTJMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.37, ALogP 3.3, HBA 5, HBD 3, PSA 100.55, QED 0.65
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: QFXQBOSIGGGQEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.34, ALogP 3.2, HBA 6, HBD 3, PSA 134.46, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1O
InChIKey: UYFFSIZTHSXSLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.39, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(N)cc1O
InChIKey: CKGRPOQFYXSXGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.4, ALogP 3.49, HBA 5, HBD 4, PSA 113.68, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: QSRVAEUKHQBJSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.42, ALogP 3.66, HBA 5, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: IDGYBMGDEPAAQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: UKKCHLWQDVEFEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.42, ALogP 2.63, HBA 5, HBD 4, PSA 136.81, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1c[nH]c(=O)[nH]c1=O
InChIKey: VSFRKGLZMYMIBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1
InChIKey: QWNVJARHHLZSNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.46, ALogP 3.04, HBA 6, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCN3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: QYAZNTGNUDRPNF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.49, ALogP 2.07, HBA 6, HBD 5, PSA 145.18, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1
InChIKey: ZDYHHMHXNVBIAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.43, ALogP 2.13, HBA 5, HBD 5, PSA 145.18, QED 0.41
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-NBGIEHNGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as susbtrate incubated for 30 mins prior to substrate addition for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): Cc1cc(/C=N/NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sccc4n3)cc2)cc(C)c1O
InChIKey: RSMAHTSDYGXRPV-JFLMPSFJSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of purified FLT3 (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 502.6, ALogP 4.67, HBA 8, HBD 3, PSA 111.97, QED 0.27
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
InChIKey: YXALICSPLRPVAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of catalytically active human SIRT3 (102 to 399 amino acids) expressed in Escherichia coli BL21 (DE3) cells using (Ac)RHKK(Ac)-AMC substrate by fluorescence assay based enzyme kinetic analysis
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 383.41, ALogP 4.38, HBA 4, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2
InChIKey: VZIRLMPZNVYXDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as [3H]PI metabolism
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): c1ccc2c(NCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: FGYOUZJTBKNABF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 314.39, ALogP 4.31, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): Cc1ccc2nccc(NCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: YKNISNOKAVDJNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2c(NCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: ZEJCAUGJSXGWIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): COc1ccc2c(NCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: YUGFJKZNDFXBRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1cccc2c(NCCNc3ccnc4c(C)cccc34)ccnc12
InChIKey: DZTKYUPHGYMDEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: WBBAPMUEBOCQHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(OC)cc34)c2c1
InChIKey: PXQYFYKYPSFRJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): Cc1ccc2c(NCCCCCCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: LTACTAZJIYCENM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2c(NCCCCCCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: UZQGZSISQVAYCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): COc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12
InChIKey: XGRRECSBDVKHCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor transfected in COS1 cells
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)O
InChIKey: GOEYECACIBFJGZ-NPAGUKBMSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIP3
Assay: Agonist activity at mouse MrgC11 transfected in HEK293 cells by FLIPR assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1971.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: VZRIHFZJVIOJBE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2 (unknown origin) expressed in PathHunter celline by beta-arrestin assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 382.23
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Time-resolved fluorescence energy transfer (TR-FRET) with MCL1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
InChIKey: DRSZMILOMUPIBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 receptor expressed in CHO cells assessed as increase in ca2+ flux
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.91, ALogP 3.22, HBA 7, HBD 3, PSA 108.9, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: BXGDHYRLQOHUCE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus A/California/04/2009 (H5N1) neuraminidase H274Y mutant using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 450.58, ALogP 4.31, HBA 4, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2)[C@H]1NC(C)=O
InChIKey: YDCPBCKJEDRRRN-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/china/415/2013(H9N2)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 163.57 nM (pChEMBL 6.789999961853027)
Descriptors: MW 456.61, ALogP 4.37, HBA 5, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(Cl)cc1
InChIKey: JRZHXPWLIFIBOK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.79, ALogP 2.72, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): O=S(=O)(Nc1ccnn1-c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIKey: BELMOVXJXHEYJT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.34, ALogP 3.09, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1O
InChIKey: FRAOYGZBTRQIIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.41, ALogP 4.34, HBA 6, HBD 3, PSA 96.37, QED 0.47
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(C)nc2cc1O
InChIKey: FTPRXFGKAYDBGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.44, ALogP 4.65, HBA 6, HBD 3, PSA 96.37, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCO
InChIKey: YBJZSILFXVVNBY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.46, ALogP 4.01, HBA 7, HBD 3, PSA 105.6, QED 0.39
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(=O)O
InChIKey: VAJKCEBFUQHYLC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.45, ALogP 4.1, HBA 7, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(N)=O
InChIKey: BWBXMAUREFHJBK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.46, ALogP 3.5, HBA 7, HBD 3, PSA 128.46, QED 0.38
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(N)nc2cc1O
InChIKey: PHIBSMYTSFICFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.43, ALogP 3.92, HBA 7, HBD 4, PSA 122.39, QED 0.4
Compound (SMILES): COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)nc(NCCc3ccccn3)nc2cc1O
InChIKey: LCHQFTFHRSXLRC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.57, ALogP 5.39, HBA 8, HBD 4, PSA 121.29, QED 0.21
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)ccc1O
InChIKey: NTSFJJIHHGTJMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.37, ALogP 3.3, HBA 5, HBD 3, PSA 100.55, QED 0.65
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: QFXQBOSIGGGQEW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.34, ALogP 3.2, HBA 6, HBD 3, PSA 134.46, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1O
InChIKey: UYFFSIZTHSXSLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.39, ALogP 3.91, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(N)cc1O
InChIKey: CKGRPOQFYXSXGV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.4, ALogP 3.49, HBA 5, HBD 4, PSA 113.68, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: QSRVAEUKHQBJSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.42, ALogP 3.66, HBA 5, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: IDGYBMGDEPAAQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccn2)cc1)c1cccc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: UKKCHLWQDVEFEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.42, ALogP 2.63, HBA 5, HBD 4, PSA 136.81, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc1-c1c[nH]c(=O)[nH]c1=O
InChIKey: VSFRKGLZMYMIBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.45, ALogP 2.64, HBA 6, HBD 4, PSA 146.04, QED 0.35
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)c3ccccn3)cc2)cc(N2CCC(=O)NC2=O)c1
InChIKey: QWNVJARHHLZSNV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.46, ALogP 3.04, HBA 6, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc(NC(=O)C3CCCCN3)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)c1
InChIKey: QYAZNTGNUDRPNF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.49, ALogP 2.07, HBA 6, HBD 5, PSA 145.18, QED 0.38
Compound (SMILES): CCNC(=O)Nc1ccc(NC(=O)c2cc(OC)cc(-c3c[nH]c(=O)[nH]c3=O)c2)cc1
InChIKey: ZDYHHMHXNVBIAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 incubated for 20 mins prior to MgCl2 addition measured after 90 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.43, ALogP 2.13, HBA 5, HBD 5, PSA 145.18, QED 0.41
Compound (SMILES): COc1ccc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(C#N)cn2)cc1OC
InChIKey: KNGMAZMILYCGQO-NBGIEHNGSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-Orexin A from human OX2R expressed in CHO cells after 30 mins by topcount analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 429.48, ALogP 3.95, HBA 6, HBD 1, PSA 93.47, QED 0.58
Compound (SMILES): Cc1cc(/C=N/NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4sccc4n3)cc2)cc(C)c1O
InChIKey: RSMAHTSDYGXRPV-JFLMPSFJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of purified KIT (unknown origin) after 30 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 502.6, ALogP 4.67, HBA 8, HBD 3, PSA 111.97, QED 0.27
Compound (SMILES): NC(=O)c1cncc(Oc2cccc3c(NC(=O)c4ccccc4)cccc23)c1
InChIKey: YXALICSPLRPVAX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of full length human SIRT1 expressed in Escherichia coli BL21 (DE3) cells using (Ac)RHKK(Ac)-AMC substrate by fluorescence assay based enzyme kinetic analysis
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 383.41, ALogP 4.38, HBA 4, HBD 2, PSA 94.31, QED 0.53
Compound (SMILES): Cl.NC(N)=NC(=O)c1ccc2c(c1)C1(CCCO1)c1ccccc1-2
InChIKey: VZIRLMPZNVYXDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in CHO cells assessed as cAMP production by EIA system
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 307.35, ALogP 2.13, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): c1ccc2c(NCCNc3ccnc4ccccc34)ccnc2c1
InChIKey: FGYOUZJTBKNABF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 2291 nM (pChEMBL 5.639999866485596)
Descriptors: MW 314.39, ALogP 4.31, HBA 4, HBD 2, PSA 49.84, QED 0.54
Compound (SMILES): Cc1ccc2nccc(NCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: YKNISNOKAVDJNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2c(NCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: ZEJCAUGJSXGWIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 3467 nM (pChEMBL 5.460000038146973)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): COc1ccc2c(NCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: YUGFJKZNDFXBRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.44, ALogP 4.32, HBA 6, HBD 2, PSA 68.3, QED 0.47
Compound (SMILES): Cc1cccc2c(NCCNc3ccnc4c(C)cccc34)ccnc12
InChIKey: DZTKYUPHGYMDEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 342.45, ALogP 4.92, HBA 4, HBD 2, PSA 49.84, QED 0.51
Compound (SMILES): Cc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(C)cc34)c2c1
InChIKey: WBBAPMUEBOCQHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2nccc(NCCCCCCCNc3ccnc4ccc(OC)cc34)c2c1
InChIKey: PXQYFYKYPSFRJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): Cc1ccc2c(NCCCCCCCNc3ccnc4cc(C)ccc34)ccnc2c1
InChIKey: LTACTAZJIYCENM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.58, ALogP 6.87, HBA 4, HBD 2, PSA 49.84, QED 0.28
Compound (SMILES): COc1ccc2c(NCCCCCCCNc3ccnc4cc(OC)ccc34)ccnc2c1
InChIKey: UZQGZSISQVAYCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 2818 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): COc1cccc2c(NCCCCCCCNc3ccnc4c(OC)cccc34)ccnc12
InChIKey: XGRRECSBDVKHCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor transfected in COS1 cells assessed as compound required to occupy 50% of receptor
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.58, ALogP 6.27, HBA 6, HBD 2, PSA 68.3, QED 0.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: GFVIEZBZIUKYOG-SVFBPWRDSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by fluorescence polarization assay
Measurement: Kd = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 472.61, ALogP 2.25, HBA 6, HBD 3, PSA 111.63, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2ccccc2B(O)O)nc1
InChIKey: VZRIHFZJVIOJBE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2 (unknown origin) transfected with RBL cells
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 382.23
Compound (SMILES): CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
InChIKey: SOYCFODXNRVBTI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 806.12 nM (pChEMBL 6.090000152587891)
Descriptors: MW 669.8, ALogP 6.33, HBA 9, HBD 2, PSA 107.89, QED 0.13
Compound (SMILES): CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1
InChIKey: DRSZMILOMUPIBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 > 27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 418.91, ALogP 3.22, HBA 7, HBD 3, PSA 108.9, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccccc3)cc2)[C@H]1NC(C)=O
InChIKey: BXGDHYRLQOHUCE-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/chicken/china/1220/2012(H5N1) Neuraminidase N1
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 450.58, ALogP 4.31, HBA 4, HBD 3, PSA 87.66, QED 0.5