lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)cc1OC
InChIKey: MPKFFZIONLBHKZ-IYBDJRMXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 744.67, ALogP 6.45, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C(=O)NC2CCNCC2)cc1)NO
InChIKey: JEKIGUMFKBKJDP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Tosyl-Gly-ProLys(Ac)-AMC as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 390.48, ALogP 1.95, HBA 5, HBD 5, PSA 119.56, QED 0.24
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: POOPWCAXWDEVRF-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 408.41, ALogP 3.73, HBA 7, HBD 1, PSA 85.59, QED 0.65
Compound (SMILES): Cn1cc(-c2cnc(N)nc2-c2ccco2)ccc1=O
InChIKey: KLQQNDZPIWTDSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H] DPCPX from human recombinant A2B adenosine receptor expressed in HEK293 cells incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 268.28, ALogP 1.68, HBA 6, HBD 1, PSA 86.94, QED 0.76
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2[nH]c(N)nc(=O)c2c1
InChIKey: RUTIMVOEBJJVFP-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 372.4, ALogP 2.37, HBA 6, HBD 5, PSA 124.26, QED 0.47
Compound (SMILES): CCn1c(-c2cccc(F)c2F)c(C#N)c2c(N)nc(C)nc21
InChIKey: KZKHIOSNPYLOFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 313.31, ALogP 3.16, HBA 5, HBD 1, PSA 80.52, QED 0.79
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1ccccc1C#N
InChIKey: BMTJDOUSNRGOFM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human HCT-116 cells expressing wild type MTAP assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 3165 nM (pChEMBL 5.5)
Descriptors: MW 356.39, ALogP 2.32, HBA 6, HBD 2, PSA 113.38, QED 0.58
Compound (SMILES): N[C@@H]1C[C@H](C(=O)O)[C@@H](c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)C1
InChIKey: JVFPXXORCCXQLQ-RNJDCESWSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of fluorescent antagonist binding to mouse P2Y14R expressed in HEK293 cells preincubated for 30 mins followed by addition of 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate incubated for 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 519.52, ALogP 6.8, HBA 3, HBD 3, PSA 100.62, QED 0.27
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2cccc(Cl)c2)o1)C(=O)O
InChIKey: IENUWFFMHHGDNH-SNVBAGLBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): CC(C)c1nc(SCC(=O)c2ccc(Br)cc2)nc(Nc2cccc(S(N)(=O)=O)c2)c1C#N
InChIKey: WPIHMGHHYBVGPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 546.47, ALogP 4.6, HBA 8, HBD 2, PSA 138.83, QED 0.24
Compound (SMILES): O=S1(=O)NCCN1CCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1
InChIKey: HYRGFBOPKUXCDZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 457.54, ALogP 1.79, HBA 9, HBD 3, PSA 124.75, QED 0.4
Compound (SMILES): O=C(NC1CC1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: RDCSFKPLLCCMQM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of N-terminal GST tagged human recombinant cKit (544 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by immunoblot analysis
Measurement: IC50 > 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 435.45, ALogP 2.94, HBA 7, HBD 4, PSA 103.86, QED 0.53
Compound (SMILES): COc1cc(C#Cc2cnc(NC(=O)N3CCCc4cc(CN5CCN(C)CC5=O)c(C=O)nc43)cc2OC(C)C)cc(OC)c1
InChIKey: COIQBHDDMAVQSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 626.71, ALogP 3.75, HBA 9, HBD 1, PSA 126.43, QED 0.29
Compound (SMILES): CCC(=O)N(CCN1CCN(Cc2ccccc2)CC1)c1ccccc1
InChIKey: KNCGTLKVTYQULV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 351.49, ALogP 3.25, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cnccn1
InChIKey: PQBCXGGOPHGSSS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.25, HBA 7, HBD 1, PSA 110.2, QED 0.49
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cc(Br)ccc3[nH]2)cc1
InChIKey: LFXDFXFTOFPLSX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 using Boc-Lys(acetyl)-AMC substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 429.32, ALogP 3.5, HBA 3, HBD 4, PSA 86.02, QED 0.34
Compound (SMILES): Cn1cc(Nc2nccc(N3CCC4(CCNC4=O)CC3)n2)cn1
InChIKey: JEFDPWLFTMLOIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 1.06, HBA 7, HBD 2, PSA 87.97, QED 0.88
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc(Br)c4ccccc34)c3c(N)ncnc32)CC1
InChIKey: UGPVHLGNDBDCEC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 548.49, ALogP 4.49, HBA 7, HBD 1, PSA 93.17, QED 0.26
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO
InChIKey: PVNSNCSGKMVGSM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 60 mins using microplate reader analysis
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IYBZZHCSUTUENN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 515.08, ALogP 4.24, HBA 3, HBD 1, PSA 103.72, QED 0.49
Compound (SMILES): O/N=C(\Nc1cccc(Br)c1)c1ccc(Cl)s1
InChIKey: DKWLMOJOAGADJF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 1 hr by methylene blue reagent based assay
Measurement: IC50 = 2311 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.62, ALogP 4.41, HBA 3, HBD 2, PSA 44.62, QED 0.37
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(N)(=O)=O)c3ccccc3C2(C)C)c2cc(S(=O)(=O)[O-])ccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GGTZZVOWEZGCKD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in Sf9 cell membranes co-exprssing GsalphaS assessed as stimulation of [35S]GTPgammaS binding incubated for 90 mins by scintillation counting analysis
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1021.39
Compound (SMILES): Cc1nc(C)c(C(=O)Nc2ccc(C(=O)O)cc2)nc1C
InChIKey: CLRMEXVRQHFWCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 17326.7 nM (pChEMBL 4.760000228881836)
Descriptors: MW 285.3, ALogP 2.35, HBA 4, HBD 2, PSA 92.18, QED 0.9
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C(=O)OC(C)(C)C)S3(=O)=O)n2)c1
InChIKey: ZWRBBJOOCODFQA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 11.21 nM (pChEMBL 7.949999809265137)
Descriptors: MW 585.71, ALogP 4.13, HBA 11, HBD 1, PSA 131.26, QED 0.34
Compound (SMILES): Cn1ncc(-c2ccc3c(=O)[nH]nc(CN)c3c2)c1-c1c(F)ccc(OC2CC2)c1C#N
InChIKey: NPDLTEJUJAIWHQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5- mediated SDMA modification level incubated for 96 hrs by Western blot analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.44, ALogP 3, HBA 7, HBD 2, PSA 122.61, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CN(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: HHJIVXLBOQLAPG-LFYBBSHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in COS-7 cells assessed luciferase activity measured after 24 hrs by cell based luciferase transactivation assay
Measurement: EC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 432.47, ALogP 5.87, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
InChIKey: XZQSPHYHBYGJPB-MRXNPFEDSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human CREBBP by alpha screen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.53, ALogP 3.41, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): CC(C)(C)/C(N)=N/C(=N/S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RRYVYJBYWHJEKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R expressed in CHO-K1 cell membranes assessed as stimulation of [35S]-GTPgammaS binding by liquid scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 597.11, ALogP 5.42, HBA 3, HBD 1, PSA 103.72, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1ccc(C(=O)NO)cc1
InChIKey: BLSYXNAYVNGVFA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.43, ALogP 2.5, HBA 5, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3cc(Cl)ccc3nc2c2ccccc12)NO
InChIKey: JYQTYKUWPAENQB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.9, ALogP 3.92, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccncc4)cc3F)n2)cc1
InChIKey: CIIVXOPXIKFBCK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC/MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.39, ALogP 5.18, HBA 6, HBD 2, PSA 86.52, QED 0.48
Compound (SMILES): COc1cc2c(c3c1OCOC3)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.O=C([O-])C(F)(F)F
InChIKey: WOKLQUJIDOKIQH-NTISSMGPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 396.42, ALogP 2.58, HBA 6, HBD 0, PSA 58.39, QED 0.73
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1
InChIKey: LJSVDEOHWCABIZ-OAQYLSRUSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 486.58, ALogP 4.5, HBA 9, HBD 2, PSA 123.65, QED 0.4
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(-c5ccc(C)o5)c5c(N)ncnc54)c3)cc2n1
InChIKey: QRYMNZJRRZDRGE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.53, ALogP 5.14, HBA 9, HBD 2, PSA 116.91, QED 0.34
Compound (SMILES): O=c1[nH]c2sccc2c2cc(OCc3ccccc3)ccc12
InChIKey: DQIYFADDZCXPMK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (809 to 1017 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 13 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.37, ALogP 4.32, HBA 3, HBD 1, PSA 42.09, QED 0.61
Compound (SMILES): O=S(=O)(NCCNc1nccc(-c2c(-c3ccc(O)cc3)nc3sccn23)n1)c1ccc(O)cc1
InChIKey: WKTMBOPITJTLSW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 19360 nM (pChEMBL 4.710000038146973)
Descriptors: MW 508.59, ALogP 3.32, HBA 10, HBD 4, PSA 141.74, QED 0.23
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cc3ccc(F)cc3s2)CN1CCCc1noc2cc(F)ccc12
InChIKey: UHSHPGFICACACL-KSSFIOAISA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 491.59, ALogP 4.69, HBA 6, HBD 1, PSA 75.44, QED 0.41
Compound (SMILES): O=C(O)c1ccc2cc(CNC(=O)c3cnn4cccnc34)oc2c1
InChIKey: XDPIWMFZKJYEJL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of fluorescein-labelled probe from human cytoplasmic domain of STING G230A/R293Q double mutant (155 to 341 residues) by time-resolved FRET-based competition binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.31, ALogP 2.1, HBA 6, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccccn5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: KIXGVMKUHVKGID-XQZLXVFMSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 501.52, ALogP 3.34, HBA 10, HBD 3, PSA 133.23, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)C#CC
InChIKey: BNQAIVUQKMMBDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.67, ALogP 4.51, HBA 9, HBD 3, PSA 116.65, QED 0.18
Compound (SMILES): C[C@H]1C[C@H](NS(=O)(=O)c2cccc(Cl)c2)CN1CCCc1noc2cc(F)ccc12
InChIKey: OXHUEWKMPMINSU-YOEHRIQHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 451.95, ALogP 3.99, HBA 5, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC3C[C@H]4CC[C@H](C3)N4C)c3ccccc3)s2)cc1OC
InChIKey: WWLARDYNKWZLHG-QIHGRTJTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incubated for 2 hrs by LANCE Ultra cAMP TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 740.71, ALogP 6.85, HBA 10, HBD 1, PSA 113.27, QED 0.09
Compound (SMILES): Cc1cc(NC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)ccc1Nc1ncnc2c1OC(C)(C)C(=O)N2
InChIKey: ZYEIOSXTPZLYKG-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.59, ALogP 5.35, HBA 8, HBD 4, PSA 135.09, QED 0.27
Compound (SMILES): Cl.O=C(CCc1cccs1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: TWVYEYVFQIXGKT-NCFDXLCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1CCN(c2ccccc2)C1=O
InChIKey: KCNQCLLNZNTDNL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK293-A cells assessed as ERK phosphorylation level incubated for 5 mins by ELISA assay
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 374.24, ALogP 3.38, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1.Cl
InChIKey: GIUFQWFJHXXXEQ-SWJTYIIKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 308.67 nM (pChEMBL 6.510000228881836)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccccn1
InChIKey: FQGVEPGQQNEMLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to ePL-tagged wild type PI5P4Kgamma (unknown origin) expressed in HEK293 cells incubated for 60 mins by InCell pulse thermal stabilization assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.42, ALogP 4.58, HBA 4, HBD 1, PSA 50.7, QED 0.75
Compound (SMILES): Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1
InChIKey: KTOAMCQQWXLGKV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 412.88, ALogP 4.66, HBA 6, HBD 0, PSA 52.3, QED 0.49
Compound (SMILES): COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1NCC(C)C(=O)N3)CCC2
InChIKey: ITTYEDHGQJPMFI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 assessed as dissociation constant by ITC assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.53, ALogP 3.27, HBA 5, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccncc2)cc1
InChIKey: BPQZRZMRZIBNIC-OWOJBTEDSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 2.37, HBA 3, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
InChIKey: LQSBLCJRMGSWBZ-XVJUZEHKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluorescein-labeled PGC-1 coactivator recruitment incubated for 10 mins measured by TR-FRET assay
Measurement: IC50 = 36.33 nM (pChEMBL 7.440000057220459)
Descriptors: MW 642.8, ALogP 7.39, HBA 5, HBD 5, PSA 127.34, QED 0.05
Compound (SMILES): CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)cc3Cl)CC2)CC1
InChIKey: YVGYDPFKZQBIRJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 588.52, ALogP 5.73, HBA 8, HBD 2, PSA 76.63, QED 0.34
Compound (SMILES): NCc1n[nH]c(=O)c2ccc(-c3ccccc3)cc12
InChIKey: PSGBTNLDNVZJQT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Binding affinity to MTA-bound human PRMT5 assessed as dissociation constant by SPR assay
Measurement: Kd = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 251.29, ALogP 2.05, HBA 3, HBD 2, PSA 71.77, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(C)c(-c3cc4c(c(S(C)(=O)=O)c3)C(=O)N([C@@H](C)C3CC3)C4)s2)n1
InChIKey: VGBZVXNIRCSRBK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Enzymatic Activity Assay : The activity of recombinant human PI3Kγ ((aa144-1102)-6His) and PI3Kα, β, δ (6-His(p110-p85α)) was determined by measuring the ADP level after phosphorylation of DiC8-PIP2 using a commercially available ADP-Glo kit from Promega. The assay was carried out in white low volume 384 well plates in a final volume of 14 μl at R.T. The assay conditions contained the following: 50 mM Tris buffer pH 7.4, 2.1 mM DTT, 3 mM MgCl2, 0.05% CHAPS, 20 μM ATP, 80 μM DiC8-PIP2 and 1.2 nM PI3Kα, β, γ or 0.6 nM PI3Kδ. Potential inhibitors were made up in DMSO and then diluted in the assay to give a final concentration of not exceeding 1% (v/v) DMSO. A 10-point half-log dilution series of the inhibitors (highest concentration typically 0.1 μM for δ or γ and 33 μM for a or 1) was tested and the pIC50 determined using a 4-parameter logistic equation in a non-linear curve fitting routine. Routinely, inhibitors were pre-incubated with 3 μl of enzyme for 15 min prior to the addition of 2 μl substrate mixture for a further 60 min enzyme reaction. The phosphorylation was stopped with the addition of 3 μl ADP-Glo reagent (stop solution) followed by a 40 min incubation. Prior to detection 6 μl of ADP-Glo Kinase Detection Reagent was added and the plates were read in a micro plate reader using a Luminescence filter. All additions were followed by a short centrifugation step.
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 525.66, ALogP 4.37, HBA 8, HBD 2, PSA 121.36, QED 0.47
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)n[nH]c2cc1-c1cc(C)nc(C)c1
InChIKey: DQHZVYXUICCCKG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhibition of ssRNA stimulated IFNalpha level preincubated for 30 mins followed by stimulation and measured after 20 hrs by AlphaLISA method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 379.46, ALogP 2.64, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): Cc1cn([C@@H](C)CC#N)c(=O)c2cc(Cn3nc(C(F)F)cc3Cl)nn12
InChIKey: BEBDKSYNJJVZSO-VIFPVBQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: GPCRScan assay: inhibition of DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.79, ALogP 3.11, HBA 7, HBD 0, PSA 80.91, QED 0.68
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: YQGVUJVQAVLSJD-SQJDFVELSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA by Morrison's quadratic equation analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1195.99
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(N5CC6CCC(C5)O6)c(C#N)cc4F)cc3n2)CC1
InChIKey: PHVGAEJTLZFYTO-UQIPPQJZSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length N-terminal GST fused human CDK6 (1 to 326 residues)/CyclinD3 (1 to 292 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 120 mins by EZ reader method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.62, ALogP 4.3, HBA 8, HBD 2, PSA 97.54, QED 0.52
Compound (SMILES): COC(=O)CNC(=O)CN(Cc1cn(CCCOc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)Sc2cc(C(C)(C)C)cc(c2OCCCn2cc(CN(CC(=O)NCC(=O)OC)C(=O)CCCCCn4cc(CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)nn4)nn2)S3)nn1)C(=O)CCCCCn1cc(CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: AKEGTHWMJFJHBL-ZRVUYJCFSA-N
Target: C-type lectin domain family 4 member M (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X3
Assay: Inhibition of DC-SIGN (unknown origin) expressed in human Jurkat cells assessed as inhibition of EBOV-pseudotyped virus infection measured after 48 hrs by luciferase assay
Measurement: IC50 = 601.5 nM (pChEMBL 6.21999979019165)
Descriptors: MW 3155.7
Compound (SMILES): CC(C)(CNc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIKey: TZTREUMGTASECC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production incubated for 45 mins by by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.48, ALogP 3.69, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): CO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: BDUMPWXYBZWXTO-YGEZULPYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 376.39, ALogP -2.48, HBA 8, HBD 5, PSA 168.41, QED 0.38
Compound (SMILES): CC(C)CNc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1ccccn1
InChIKey: WQWJYCUSYLZSRV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.53, ALogP 4.14, HBA 6, HBD 2, PSA 100.11, QED 0.44
Compound (SMILES): COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIKey: RJBGBFUWDAKFSW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 524.6, ALogP 4.06, HBA 9, HBD 2, PSA 110.51, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KNWLOSLCTAQNSO-AIMNYZPTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1939.32
Compound (SMILES): Cc1cnc(Nc2cnn(C(F)F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: ROOUYRXCMOACDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 377.4, ALogP 2.23, HBA 7, HBD 2, PSA 87.97, QED 0.85
Compound (SMILES): N#CC(CCNCCCCC(=O)N1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: OMRTUEHYBPGJDW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 549.55, ALogP 6.3, HBA 4, HBD 1, PSA 59.37, QED 0.29
Compound (SMILES): Nc1ccc(-c2n[nH]c3cc(-c4ccc(O)cc4)ccc23)cc1
InChIKey: VFOKPIRGSSFOQS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 10000000 nM (pChEMBL 2)
Descriptors: MW 301.35, ALogP 4.18, HBA 3, HBD 3, PSA 74.93, QED 0.49
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: SFNVUZGWWDUWJI-HDZLCOIDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 541.69, ALogP 5.32, HBA 5, HBD 3, PSA 94.66, QED 0.25
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(Cl)CC1
InChIKey: VGTCMYGKGIMPKU-LLVKDONJSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (580 to 919 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.89, ALogP 2.26, HBA 6, HBD 2, PSA 95.91, QED 0.78
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NC2CCN(C)CC2)c2nc(N)ncc2c1
InChIKey: USBPOYIQCXNWQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in baculovirus expression system using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCOCC1
InChIKey: IEQLWCFKWYLMAM-SQHAQQRYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha 2C adrenergic receptor (unknown origin)
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 463.67, ALogP 3.76, HBA 6, HBD 1, PSA 53.52, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UELLOIOSXYBLCZ-FDCSYSEZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor 4 expressed in human T-REx-293 cells using low doxycycline assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1824.18
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4cccc(N)c4o3)=NC2c2ccc(C)cc2Cl)cn1
InChIKey: GFVVZPSODZRENI-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Mus musculus
UniProt: Q9R0N0
Assay: Inhibition of mouse GALK1
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 519.01, ALogP 4.29, HBA 9, HBD 4, PSA 135.39, QED 0.28
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc[nH]1
InChIKey: BQAGVEDGNRGWJO-LYYAMDBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 24.66 nM (pChEMBL 7.610000133514404)
Descriptors: MW 435.52, ALogP 2.08, HBA 5, HBD 4, PSA 97.82, QED 0.59
Compound (SMILES): Cc1nnc2c(NC3CCN(C)CC3)cc(C(=O)N3[C@H]4Cc5ccccc5[C@@H]3CNC4=O)nn12
InChIKey: JFALEKLXZVKEKY-SFTDATJTSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate by TR-FRET artifact assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.54, ALogP 1.18, HBA 8, HBD 2, PSA 107.76, QED 0.6
Compound (SMILES): CCc1c(C(=O)Nc2cc(/C=C/C(=O)NO)ccc2OC)[nH]c(C)c1C(C)=O
InChIKey: IMAQUYGNXCKZFP-VQHVLOKHSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 domain 1 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 385.42, ALogP 2.87, HBA 5, HBD 4, PSA 120.52, QED 0.25
Compound (SMILES): O=C(CCCCCCCOc1cccc(-c2nc3ccccc3[nH]2)c1)NO
InChIKey: HTCBATPYJZDQAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 367.45, ALogP 4.45, HBA 4, HBD 3, PSA 87.24, QED 0.28
Compound (SMILES): Cc1cc(/N=N/c2ccccc2)ccc1OCCc1ccc(OC(C)(C)C(=O)O)cc1
InChIKey: YMTMRPQOYKGHHI-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.49, ALogP 6.27, HBA 5, HBD 1, PSA 80.48, QED 0.42
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1ccc(F)cc1
InChIKey: CHOJSUXPQWHSGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor transfected in CHO-K1 cells measured after 120 mins by scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 420.48, ALogP 3.83, HBA 5, HBD 0, PSA 63.41, QED 0.54
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@H](CCO)C1
InChIKey: WGWWHLAPJDJCKS-GFCCVEGCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 776.7 nM (pChEMBL 6.110000133514404)
Descriptors: MW 327.41, ALogP -0.53, HBA 5, HBD 2, PSA 103.94, QED 0.77
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3C[C@H](COc4ccc5ccc(N6CCC6)nc5c4)[C@@H](O)C3)c3ncnc(N)c23)n1
InChIKey: MTBRPOOFYAUMGR-IECBHUPTSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.6, ALogP 3.56, HBA 10, HBD 2, PSA 120.14, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(C)cc3)n2)cc1
InChIKey: WLGJWOWUNPXNSS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 21330 nM (pChEMBL 4.670000076293945)
Descriptors: MW 520.64, ALogP 4.23, HBA 9, HBD 2, PSA 110.51, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)nn2CCCCCN1CCN(C(=O)/C=C/C(F)(F)F)CC1
InChIKey: DPSDPDLIGHEHRB-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 (450 to 758 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 623.52, ALogP 5.55, HBA 7, HBD 1, PSA 93.17, QED 0.2
Compound (SMILES): COc1ccccc1-c1cc(C2CCNC2)ccc1Cl
InChIKey: ALRBWNXPNRLJKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human 5-HT7R transfected in HEK293 cells assessed as Gs-mediated cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 287.79, ALogP 4.09, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Cc1cc(Nc2ncnc3c2OC(C)(C)C(=O)N3)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: FLEVLHIWYWHFRF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 540.63, ALogP 5.77, HBA 8, HBD 4, PSA 135.09, QED 0.25
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCN=[N+]=[N-])CCCC3)cc(O)c2[C@@H]2C[C@H](CO)CC[C@H]21
InChIKey: VXBGZMYAZXUHNH-CEMLEFRQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 455.64, ALogP 7.13, HBA 4, HBD 2, PSA 98.45, QED 0.18
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Nc3ncnc4c3OC(C)(C)C(=O)N4)c(C)c2)cc1
InChIKey: MVNWGIDWOQYDJB-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TrkC (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 554.66, ALogP 6.07, HBA 8, HBD 4, PSA 135.09, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c(F)cccc1F
InChIKey: BPEUTPBFTONGJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1031.6 nM (pChEMBL 5.989999771118164)
Descriptors: MW 352.32, ALogP 1.34, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCN(S(=O)(=O)C(F)(F)F)CC3)c3cc(CNC(=O)C4CNC4)ccc23)c1
InChIKey: WDQKQCWRQIVDBA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Binding affinity to ASH1L SET domain (2069 to 2288 residues)(unknown origin) using SAM as substrate assessed as dissociation constant incubated for 20 mins by ITC analysis
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 579.67, ALogP 3.26, HBA 6, HBD 3, PSA 109.46, QED 0.37
Compound (SMILES): CNc1cc(N2CCC3(CC2)CN(c2cc(F)c(CN4CCC(C)(C)CC4)cc2F)CC(=O)N3)ncn1
InChIKey: GYWOVBUGFWWSJR-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Thermal stabilization of endogenously expressing full length METTL3 in human MOLM-13 cells assessed as stabilized METTL3 incubated for at 54 degC by Western blotting based CETSA assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 513.64, ALogP 3.39, HBA 7, HBD 2, PSA 76.63, QED 0.63
Compound (SMILES): COc1ccc(C(C)Sc2nncn2C)cc1NC(=O)c1ccc2ccccc2n1
InChIKey: FNSBJHWCYCCWGT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 419.51, ALogP 4.48, HBA 7, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): CC(C)Oc1cc(NC(=O)N2CCCc3ccc(C=O)nc32)ncc1C#Cc1cccc(C#N)c1
InChIKey: VAGHGRDORYEWQN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide substrate measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP 4.33, HBA 6, HBD 1, PSA 108.21, QED 0.45
Compound (SMILES): CCc1cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(CC)c1OC(C)(C)C(=O)O
InChIKey: DBIJUSHPPNXUIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 2190.3 nM (pChEMBL 5.659999847412109)
Descriptors: MW 477.48, ALogP 4.47, HBA 6, HBD 1, PSA 86.35, QED 0.52
Compound (SMILES): O=C(NCCc1cc(Cl)cc(Cl)c1)Nc1ccc(Cl)cc1
InChIKey: FUGCTTMCEVURLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal tagged human CB1 receptor transfected with HEK293 cells assessed as forskolin-stimulated cAMP level in presence of CP55940 by BRET assay
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 343.64, ALogP 5.01, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1c(F)cccc1Cl
InChIKey: BVUAKBKLRWZWJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 204.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 368.77, ALogP 1.86, HBA 4, HBD 1, PSA 97.54, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(O)c4)nc4sccn34)n2)cc1
InChIKey: OSFVQHHLZZEAPY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human wild type CRAF using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 520.64, ALogP 4.31, HBA 9, HBD 3, PSA 121.51, QED 0.25