lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIKey: XXZWRXPZJBFPOQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 318.85, ALogP 3.57, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCOCC1
InChIKey: FZHAMMSCJANXDB-PKTZIBPZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 441.57, ALogP 3.09, HBA 5, HBD 2, PSA 100.45, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCCCC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: JHFFONGZFFVFJV-SRWPCTQNSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]-1-DMe-NPFF from human NPFF2 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 924.16, ALogP 1.05, HBA 10, HBD 10, PSA 291.19, QED 0.04
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)Nc1c[nH]nn1)c1c[nH]nn1
InChIKey: MPIFVMNRKJQQJJ-WQGACYEGSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.57, ALogP -3.1, HBA 13, HBD 8, PSA 302.99, QED 0.07
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)OCc1cccnc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: IHUXEYBNEOAQPK-ULQDDVLXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro transfected in HEK293T/17 cells co-expressing GFP incubated for 3 days by flow cytometry
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.49, ALogP 1.32, HBA 6, HBD 3, PSA 126.49, QED 0.52
Compound (SMILES): O=C1NCCOCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: SXVMAWWNAHHYKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.74, ALogP 0.77, HBA 7, HBD 4, PSA 116.85, QED 0.57
Compound (SMILES): COc1cc(F)c([C@@H]2CN(c3c(OC)ccn(C)c3=O)C(=O)[C@H]2NC(=O)NC2CCc3cc(Cl)ccc3C2)c(F)c1
InChIKey: RVXXDYYACUHEPV-ZGCXKRIGSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 587.02, ALogP 3.69, HBA 6, HBD 2, PSA 101.9, QED 0.46
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(N4CCc5nn(C)c(C(C)C)c5C4)n3)nc2)CC1
InChIKey: JPDVIPAPCHQSIE-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin)
Measurement: IC50 = 10.54 nM (pChEMBL 7.980000019073486)
Descriptors: MW 493.64, ALogP 3.31, HBA 9, HBD 1, PSA 78.24, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HXVUFUQHFFIAAD-CDFPPUFDSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.314 nM (pChEMBL 9.5)
Descriptors: MW 3952.41
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2c(c1)OCCO2
InChIKey: VMGILAFQSYPLSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.25, ALogP 2.99, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)NC2(C)C
InChIKey: VLQCMPZMBMSOCT-BMFZPTHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.38, ALogP 3.99, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XBWYQGMQBNVPMF-VOTSOKGWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 562.63, ALogP 5.45, HBA 10, HBD 2, PSA 129.7, QED 0.21
Compound (SMILES): Cc1cc(-c2nc(Br)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: JFFIYBNFIPYLQV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 358.24, ALogP 3.37, HBA 4, HBD 0, PSA 39.82, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)c2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1
InChIKey: KJLIOPDDBOTDAU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 361.42, ALogP 4.93, HBA 4, HBD 1, PSA 59.3, QED 0.52
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-HXOSKORISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: JZOLFOPEGZITRE-SFHVURJKSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.47, ALogP 3.36, HBA 6, HBD 3, PSA 104.31, QED 0.4
Compound (SMILES): CC(C)=C1C(=O)Nc2cc(-c3cnn(C)c3)c(NS(=O)(=O)c3ccccc3Br)cc21
InChIKey: ZQWSNHJCGVCTQF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 1484 nM (pChEMBL 5.829999923706055)
Descriptors: MW 487.38, ALogP 4.4, HBA 5, HBD 2, PSA 93.09, QED 0.53
Compound (SMILES): CN1CCN(C(c2cccnc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: VGNIHZIDQKBDHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in T-REx-293 cells incubated for 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 1.65, HBA 7, HBD 0, PSA 62.97, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2C1
InChIKey: VTLMGIZRNCFDOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 602.7, ALogP 4.11, HBA 10, HBD 2, PSA 134.28, QED 0.44
Compound (SMILES): CC(=O)c1ccc(-c2cc3ccccc3oc2=O)nc1C
InChIKey: LUHQMEIHDMZVBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA IX by stopped-flow CO2 hydrase assay
Measurement: Ki = 625.1 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.3, ALogP 3.37, HBA 4, HBD 0, PSA 60.17, QED 0.53
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(C)cc4)cc3F)ncnc2cc1OC
InChIKey: MTQNLQINVQTEEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.6, ALogP 6.58, HBA 6, HBD 2, PSA 102.44, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)cc1
InChIKey: DLNJTNZPQFEVIC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 394.52, ALogP 5.41, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NNc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: SUVQZUDRYTTZIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 377.43, ALogP 3.98, HBA 6, HBD 2, PSA 84.23, QED 0.42
Compound (SMILES): Cl.NCC(=O)NCCCCCCn1nnc(-c2ccsc2)n1
InChIKey: REXYUWUISMGSPE-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.41, ALogP 1.04, HBA 7, HBD 2, PSA 98.72, QED 0.67
Compound (SMILES): C[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1cccc(Cl)c1
InChIKey: YSSDIMWSDMYHCK-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 399.89, ALogP 6, HBA 4, HBD 2, PSA 66.49, QED 0.39
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC
InChIKey: SOAPFLDMMJNCEM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 3211 nM (pChEMBL 5.489999771118164)
Descriptors: MW 644.73, ALogP 6.86, HBA 8, HBD 2, PSA 111.25, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc1S(=O)(=O)N1CCCC1
InChIKey: HVRZZCCIYSCVLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 448.52, ALogP 2.72, HBA 6, HBD 1, PSA 109.85, QED 0.72
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cc5ncccc5o4)cc3)cc2)n1
InChIKey: BKHWSLFWRLAKOI-RXFWQSSRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 232.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 562.63, ALogP 6.69, HBA 8, HBD 2, PSA 122.48, QED 0.21
Compound (SMILES): CC1(C)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@H](C(=O)N2CCC[C@H]2C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIGFSGWCFLVNJA-CEVYIAARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 7246 nM (pChEMBL 5.139999866485596)
Descriptors: MW 734.86, ALogP -0.98, HBA 9, HBD 8, PSA 255.15, QED 0.17
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1
InChIKey: QJKRRPUDVWORKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) by HTRF method
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 708.75, ALogP 4.86, HBA 10, HBD 1, PSA 139.2, QED 0.22
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc([N+](=O)[O-])cc1
InChIKey: QDDXBEDWMFRHII-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 408.4, ALogP 3.58, HBA 8, HBD 2, PSA 127.37, QED 0.29
Compound (SMILES): CN(CCO)c1nc(N)c(C(=O)NC(=N)N)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: KWUOKRRZOWRMMM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of rat NHE1 expressed in Chinese hamster ovary cells (AP-1) measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.36, ALogP 0.8, HBA 7, HBD 5, PSA 154.24, QED 0.37
Compound (SMILES): COc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: WLCDHTWEAIXCCB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 324.38, ALogP 4.08, HBA 5, HBD 2, PSA 67.51, QED 0.76
Compound (SMILES): Cc1cc(-c2nc(-c3ccccc3)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: KAAUKMRNZJYABD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.44, ALogP 4.27, HBA 4, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CN(C)C(=O)Nc1ccc(/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: GWMMHFIXEGEFIX-ONEGZZNKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 310.35, ALogP 3.68, HBA 3, HBD 1, PSA 50.8, QED 0.88
Compound (SMILES): COC(=O)[C@@H](CCSC)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: PRLIVMHPUVNUDJ-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 394.51, ALogP 3.81, HBA 5, HBD 1, PSA 60.33, QED 0.47
Compound (SMILES): [O-][S+](CCN1CCCN(CC(O)Cc2ccc(F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: WIRMKEPVZVZZQK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 530.66, ALogP 4.55, HBA 4, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): C[C@H](CCCc1nnn(C)n1)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: CZWJSHCKBJFDJM-KHKMNNDESA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.63, ALogP 5.32, HBA 5, HBD 0, PSA 60.67, QED 0.6
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)sc23)cc1Cl
InChIKey: JZTBWOAWUOGGQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 428.39, ALogP 7.94, HBA 4, HBD 1, PSA 37.81, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(C(F)(F)F)cc1
InChIKey: LMIWLTNQTQCAFF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant NSD2 (942 to 1240 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 22020 nM (pChEMBL 4.659999847412109)
Descriptors: MW 323.28, ALogP 2.51, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): COc1ccc(Cn2c(=O)n3ncnc3c3cc(CN4CCCOCC4)sc32)cc1
InChIKey: YNBFSZRGQWYVKW-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: PDE1B Inhibitory Assay: PDE1B inhibition was determined by an IMAP TR-FRET assay. The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1B enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/ml Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nl compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters. Ratios of acceptor and donor were then calculated.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 425.51, ALogP 2.38, HBA 9, HBD 0, PSA 73.89, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncc(C(F)(F)F)c3C2)c2nc(C)c(C)nc21
InChIKey: TWLQKSJIDBZENC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.5, ALogP 3.81, HBA 8, HBD 2, PSA 115.09, QED 0.43
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCCN)c2n1
InChIKey: WLVXFJRANPEJSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.99, ALogP 4.65, HBA 7, HBD 2, PSA 98.72, QED 0.37
Compound (SMILES): O=c1c(-c2cc(-c3ccc(C(F)(F)F)cc3)no2)csc2ccccc12
InChIKey: CIBGTGNQOCVBAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 373.36, ALogP 5.6, HBA 4, HBD 0, PSA 43.1, QED 0.46
Compound (SMILES): COc1ccc(Oc2ccc3nc4c(c(N)c3c2)CCCCC4)cc1.Cl
InChIKey: JQWVMPODRPXDPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by spectrophotometric Ellman's method
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 334.42, ALogP 4.89, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: LICDGBVIDDVNJZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 484.64, ALogP 4.74, HBA 4, HBD 5, PSA 119.56, QED 0.19
Compound (SMILES): CCN1C(=O)N([C@H]2CC[C@H](C(F)(F)F)CC2)C(=O)C12CCN(CC1CCOCC1)CC2
InChIKey: MVFPHXKJIJZYOY-IYARVYRRSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of EBP in human Mesenchymal stem cells assessed as zymostenol accumulation by GCMS analysis
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 445.53, ALogP 3.65, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CC(C)(CNc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)C(=O)O
InChIKey: YCHCZLJTHSYTLJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 361.41, ALogP 3.7, HBA 5, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): Cl.O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XYWXONNRLDYVBU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 2854 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.58, ALogP 5.36, HBA 2, HBD 0, PSA 23.55, QED 0.5
Compound (SMILES): O=C(NC1(C(=O)Nc2cccc(Cl)c2)CCCCC1)Oc1ccccc1
InChIKey: BZVYHORTFXHHNC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 372.85, ALogP 4.77, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COc1ccc2c(c1)N(CCN(C)C)/C(=C/C(C)=O)S2.O=C(O)/C=C/C(=O)O
InChIKey: SDNZQQUMVZIGGM-XAYIRVKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at recombinant human 5-HT2A expressed in CHO-K1 cells assessed as inhibition of alpha-Me-5-HT induced increase in IP1 accumulation incubated for 60 mins by HTRF ASSAY
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 292.4, ALogP 2.6, HBA 5, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sccc3n12
InChIKey: KTQADNIDFJXCEZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as reduction in IL-1beta release preincubated with compound for 60 mins followed by LPS addition for 5 hrs and measured 30 mins after ATP addition by HTRF assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.43, ALogP 2.87, HBA 7, HBD 1, PSA 81.29, QED 0.6
Compound (SMILES): NC[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CPUNUFGYWFHFOF-TVDBPQCTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 nsp14 assessed as dissociation constant
Measurement: Kd = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 395.42, ALogP -1.82, HBA 11, HBD 6, PSA 208.65, QED 0.29
Compound (SMILES): COc1cc([N+](=O)[O-])cc([C@H]2N(C(=O)COc3ccc4ccc(OC)c(CC(=O)O)c4n3)[C@@H](C)c3cccc(=O)n32)c1C
InChIKey: DVMANWDLYSAEPI-ZOKDDAQRSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to N-terminal Avi-tagged biotinylated human Cbl-b (40 to 426 residues) expressed in Escherichia coli by SPR assay
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 588.57, ALogP 3.79, HBA 10, HBD 1, PSA 163.33, QED 0.22
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCCN(C)C)nc4)cc3c21
InChIKey: AIIVTVXIMYATOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.56, ALogP 4.25, HBA 7, HBD 0, PSA 65.18, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccccc2F)n1
InChIKey: YGUHZTGUYHUMMF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G595R mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.61, ALogP 6.96, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): CC(C)NC/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: PHBABPPOPBBETK-FNORWQNLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using 4 x ULightTM-labeled JAK-1 (Try1023) peptide substrate measured after 180 mins
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 527.03, ALogP 5.87, HBA 7, HBD 2, PSA 92.27, QED 0.26
Compound (SMILES): CC(C)N[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: JUAQZCVTUKRQRY-YYWHXJBOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 452, ALogP 4.89, HBA 6, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): C[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: RCUWCPGQGZBXIJ-GHBLRSOESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of digitonin by NanoBRET assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 516.6, ALogP 1.56, HBA 7, HBD 3, PSA 143.44, QED 0.39
Compound (SMILES): CC(C)(C)c1cc(C(=O)Nc2cccc(S(N)(=O)=O)c2)n(Cc2ccccc2)n1
InChIKey: DBMVDPKUTSNRBM-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of Nav1.6 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.52, ALogP 3.13, HBA 5, HBD 2, PSA 107.08, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5cncn5)c4)CC3)cc2)cc1OC
InChIKey: YXMWQNCYIYYFRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 685.74, ALogP 5.22, HBA 11, HBD 2, PSA 144.06, QED 0.2
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: PLAVXXXKWALXPD-LVBUJRILSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 1124.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3970.43
Compound (SMILES): CCCCOc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OCCCC)cc2)cc1
InChIKey: XNWVDCJQZOKLSM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.51, ALogP 5.99, HBA 5, HBD 1, PSA 81.79, QED 0.36
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2ccc(F)c(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: NOWSELGUBYFAAH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Reversible inhibition of MAGL in human U-937 cells using 2-oleoylglycerol as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 490.52, ALogP 6.19, HBA 4, HBD 1, PSA 53.43, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3cc(C(=O)O)c(=O)oc3c2)cc1
InChIKey: SAEYJRKCVGBDQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 375.36, ALogP 1.72, HBA 6, HBD 2, PSA 136.9, QED 0.65
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: BFJXBGNYWMKBNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 333.98 nM (pChEMBL 6.480000019073486)
Descriptors: MW 537.64, ALogP 7.17, HBA 5, HBD 3, PSA 91.93, QED 0.17
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NC[C@H]2COCCO2)c([N+](=O)[O-])c1)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC4(CCC4)CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: FNBXDBIYRAPDPI-BHVANESWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 882.44, ALogP 7.79, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(O)cc1
InChIKey: CJXKWTHRDQZHFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA12 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 379.4, ALogP 3.38, HBA 7, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4cccc(C(F)(F)F)c4)CCCCC3)c2c1
InChIKey: DJFFVTHHFQYSPT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 502.54, ALogP 5.38, HBA 3, HBD 4, PSA 95.25, QED 0.35
Compound (SMILES): COc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: REJCPQNUOGQCEV-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 850.01, ALogP 7.82, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: YASIXTGDNNJPQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.96, ALogP 4.26, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-c3cc(OC(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1
InChIKey: CTHMDOXMMPRTRJ-HHCCDPJTSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.39, ALogP 3.79, HBA 5, HBD 1, PSA 72.8, QED 0.72
Compound (SMILES): CCCC(CCC)c1nc2c(Sc3ccc(Cl)c(Cl)c3)nc3ccccc3c2[nH]1
InChIKey: DHFLPHOXYLLQRZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.43, ALogP 8.25, HBA 3, HBD 1, PSA 41.57, QED 0.31
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=S)Nc3ccccc3)c2=O)c1
InChIKey: GBMBFZQUIBRVFJ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.49, ALogP 3.59, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): CC(=O)N1CCN(CC(=O)NCC2(Nc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: WVINQMHNGSBZEU-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]-EYF from monoclonal human NPFF2 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 513.69, ALogP 3.57, HBA 5, HBD 2, PSA 67.92, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QIOJJWFYYSCRGM-HGXDQEOYSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 2.477 nM (pChEMBL 8.609999656677246)
Descriptors: MW 3929.33
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N[C@H]1CC[C@H](N)CC1
InChIKey: IFJKYVYSVGBALU-YHBQERECSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.68, ALogP 4.63, HBA 7, HBD 4, PSA 118.61, QED 0.32
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: ZVFTUAXFCXJYHK-LBPRGKRZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length C-terminal 6his-tagged human recombinant HDAC1 (1 to 482 residues) preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.47, ALogP 0.25, HBA 10, HBD 4, PSA 165.67, QED 0.21
Compound (SMILES): C[C@@H](O)CN1CCC(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ODOMUSOUPNPVSC-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.55, ALogP 5.27, HBA 3, HBD 1, PSA 23.47, QED 0.65
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)nc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](O)C1
InChIKey: CSFHHDBOCFXHPH-LSYYVWMOSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3 assessed as dissociation constant by SPR analysis
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 644.78, ALogP 2.68, HBA 8, HBD 4, PSA 156.02, QED 0.25
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)N[C@H]1CC[C@H](Oc4ccc(C(=O)NCCC(=O)NO)cc4)CC1)(C3)C2
InChIKey: CZMWYXYWDSCNHX-YARVNSPRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 526.68, ALogP 4.05, HBA 5, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccncc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: GXOALVFPYNWGHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): Cc1cccc(CC2(C(=O)N[C@H]3CCNC[C@@H]3F)CC2)c1
InChIKey: OKTCRDVAYVVPPY-GJZGRUSLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 290.38, ALogP 2.13, HBA 2, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): CC(C)n1c(=O)n(C)c2cnc3ccc(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21
InChIKey: OPEBBRSWFSOLFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.59, ALogP 4.79, HBA 7, HBD 0, PSA 65.18, QED 0.37
Compound (SMILES): CCCCNC(=O)CN(C(=O)Cc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: QRYIMDQWSRUOOR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.45, ALogP 2.3, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BAEZCMHLDJIEPF-KFVILGJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1233.45
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCNc2c3c(nc4ccccc24)CCCC3)c1)N(C)C
InChIKey: WFWHZRVICIFCJX-SFHVURJKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.57, ALogP 4.94, HBA 5, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): OCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: DTTYCGQUIAGABO-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) transfected in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by Envision multiplate reader analysis
Measurement: EC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 664.21, ALogP 5.84, HBA 10, HBD 2, PSA 114.21, QED 0.16
Compound (SMILES): NC(=O)[C@H]1CCCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: QIMGNSRYFCYLDZ-XPLNXOJDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 720.83, ALogP -1.37, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CS(=N)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: NPUMXUOJSKGMFM-CUQPBNISSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 536.96, ALogP 5.39, HBA 4, HBD 3, PSA 102.36, QED 0.41
Compound (SMILES): CCC[C@@H](C(=O)NO)N(Cc1cccnc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GAXBYFAKJXLVSV-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 393.47, ALogP 1.96, HBA 6, HBD 2, PSA 108.83, QED 0.5