lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5nccc6ccoc56)CC4)n3-2)OCCO1
InChIKey: GOTRJDDLHROQRZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 478.94, ALogP 3.23, HBA 9, HBD 0, PSA 81.68, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BXFYSJTZDCTNOP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 994.16, ALogP 5.75, HBA 13, HBD 2, PSA 171.75, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)ncc2Cl)cc1Cl
InChIKey: GAHLVPLUQZEYKZ-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 512.45, ALogP 5.58, HBA 7, HBD 4, PSA 94.21, QED 0.31
Compound (SMILES): Cc1nn(C)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: DVTSMPKZIZMYQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 403.45, ALogP 2.19, HBA 9, HBD 2, PSA 129.43, QED 0.52
Compound (SMILES): C=C(C)[C@@H]1CCC(C(=O)O)=C[C@H]1c1c(O)cc(C(C)(C)CCCCCC)cc1O
InChIKey: LDMILSDGSQMZOB-VQTJNVASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.56, ALogP 6.43, HBA 3, HBD 3, PSA 77.76, QED 0.33
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCCCNC1CCN2CC1
InChIKey: HWBWPJIHOPWUTG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.53, ALogP 4.3, HBA 6, HBD 1, PSA 55.21, QED 0.47
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCCc2ccccc2C1
InChIKey: YHFSNCYNXBEOGL-JYFHCDHNSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 647.68, ALogP 5.24, HBA 5, HBD 3, PSA 127.25, QED 0.31
Compound (SMILES): COCCNC(=O)c1[nH]c2ccc(C#CC(C)(C)O)cc2c1-c1ccnc(N)n1
InChIKey: RBQKJMCJDMRRGO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.45, ALogP 1.71, HBA 6, HBD 4, PSA 126.15, QED 0.39
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCC2(CC2)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PFCLAPQUIKLTKZ-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 537.68, ALogP 5.45, HBA 6, HBD 2, PSA 83.92, QED 0.39
Compound (SMILES): CCC(N)(CC)c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1
InChIKey: MVYWULXPOKYILU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 403.49, ALogP 3.12, HBA 9, HBD 3, PSA 133.45, QED 0.45
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: JHFNXTKPJXIXOV-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 252.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.26, ALogP 4.79, HBA 4, HBD 0, PSA 30.93, QED 0.73
Compound (SMILES): CNc1nc(Nc2cn(C)nc2C)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: BUGHKAJGIGJJGX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 392.43, ALogP 1.35, HBA 10, HBD 3, PSA 141.46, QED 0.46
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: XNLLLGMVINXUME-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 329.35, ALogP 2.87, HBA 6, HBD 1, PSA 58.18, QED 0.88
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1
InChIKey: IHFORQBTLUVIRJ-TUGCOKMYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 679.68, ALogP 3.83, HBA 7, HBD 4, PSA 156.71, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: DPEPOVOGTGJOOO-KIBLKLHPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 509.97, ALogP 3.59, HBA 7, HBD 4, PSA 142.08, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)c(=O)c2c1
InChIKey: WVYCEZUOBCBZFH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 542.4, ALogP 4.04, HBA 7, HBD 1, PSA 115.2, QED 0.38
Compound (SMILES): CC1(C)NCCC1Nc1cccc(-c2cnc3ccc(C(F)F)cn23)n1
InChIKey: VHSYEXAGYXKQAC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 357.41, ALogP 3.89, HBA 5, HBD 2, PSA 54.25, QED 0.74
Compound (SMILES): O=C(CBr)NCCc1csc2ccc(O)cc12
InChIKey: RAFULIQYRQZSBR-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.2, ALogP 2.66, HBA 3, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)CCCCCCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: FGCPJJYYYNBUBD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC2 (1 to 488 end residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 727.79, ALogP 3.8, HBA 9, HBD 6, PSA 194.91, QED 0.07
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(C)c(C)c3)cc2C(N)=O)c1
InChIKey: PYNYNZBCBMAKPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 364.42, ALogP 4.73, HBA 4, HBD 3, PSA 80.04, QED 0.61
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: VVXYPFFHFSVLBB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 677.69, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.2
Compound (SMILES): CCN(C)C(=O)Oc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIKey: MYFMLWCQCGTXER-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using BTCI as substrate incubated for 3 mins by Ellman's method
Measurement: IC50 = 3063 nM (pChEMBL 5.510000228881836)
Descriptors: MW 410.51, ALogP 4.24, HBA 4, HBD 0, PSA 59.08, QED 0.71
Compound (SMILES): O=C(O)[C@H](c1ccc(C2CC2)cc1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: FMVBXUNMYNNLGD-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3ncc(F)c(-c4c(C5CCCC5)nn(C)c4C)n3)cc2N1C(C)C
InChIKey: VIUHSXYMQSAYIP-OAQYLSRUSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 505.64, ALogP 5.7, HBA 7, HBD 1, PSA 79.18, QED 0.46
Compound (SMILES): COc1cc(F)ccc1[C@H]1CSc2cc(O)ccc2[C@H]1c1ccc(OCCN2CC(CF)C2)c(F)c1
InChIKey: TXRRCSMIHNOXDZ-QDPGVEIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 515.6, ALogP 5.98, HBA 5, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): Cn1cnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21
InChIKey: NUDCLFKYISXLOA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 458.47, ALogP 5.42, HBA 6, HBD 0, PSA 61.94, QED 0.35
Compound (SMILES): CC(F)CNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: OCLLEYOLVJPLJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 278.33, ALogP 2.01, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(-c4ccc(F)cc4)cc23)n1
InChIKey: ZTDYGWQSLZLZOS-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 304.33, ALogP 4.01, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(nn(C)c5c3)N(C)C(=O)N4)CC2)c(C)n1
InChIKey: KUPOBLHPWSELAD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in baculovirus infected Sf9 cells measured after 2 hrs by ELISA
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.53, ALogP 1.94, HBA 7, HBD 2, PSA 98.63, QED 0.63
Compound (SMILES): CC(C)n1nc(-c2noc(C3CC3)c2-c2cn(C3CCNCC3)cn2)c2c(N)ncnc21
InChIKey: SJYQSRASAHUXHU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.52, ALogP 3.31, HBA 10, HBD 2, PSA 125.5, QED 0.49
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cccc(Oc4nccc(Cl)c4F)c3)n(-c3ccncn3)c2C1
InChIKey: IYISNTMVQGXBCP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.87, ALogP 4.34, HBA 7, HBD 0, PSA 86.03, QED 0.41
Compound (SMILES): Cl.Cn1cc(-c2ccnc(Nc3cccc(N)c3)n2)c2ccccc21
InChIKey: ZSVWQXIFVKXHGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) using TK-biotin as substrate incubated for 120 mins in presence of ATP by HTRF assay
Measurement: IC50 = 337.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 315.38, ALogP 3.96, HBA 5, HBD 2, PSA 68.76, QED 0.56
Compound (SMILES): COc1cc(F)ccc1-c1cc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncc1F
InChIKey: ZTEPTCUOVCAXRI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 628.61, ALogP 4.99, HBA 6, HBD 2, PSA 120.52, QED 0.27
Compound (SMILES): O=C(NCc1ccc(Oc2ccccc2)cc1)c1cnc2ccccn12
InChIKey: KREXXCYAXOASHX-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 343.39, ALogP 4.06, HBA 4, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O
InChIKey: NYSNETMCJLQBKA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged recombinant truncated human PHD2 (181 to 426 residues) extracted from Escherichia coli BL21 DE3 cells using HIF-1alpha CODD/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.33, ALogP 0.55, HBA 7, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCOc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIKey: NGWCUDJECVMIEJ-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 602.64, ALogP 4.63, HBA 9, HBD 0, PSA 102.68, QED 0.31
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C(=O)O)c(=O)n(C4COc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: OZZCULAGJYXSQZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 502.41, ALogP 1.89, HBA 9, HBD 1, PSA 117.46, QED 0.46
Compound (SMILES): O=C(OC1CCOC2(CCN(Cc3ccccc3)CC2)C1)c1ccccc1
InChIKey: ZIMFUVLCKQDHJR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 365.47, ALogP 4.06, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Clc1ccc(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c(Cl)c1
InChIKey: HIRLAOIIDCOBRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 464.87, ALogP 7.74, HBA 3, HBD 2, PSA 36.95, QED 0.27
Compound (SMILES): CCCCc1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: ZTGQGCBCSGTXTL-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 496.39, ALogP 7.94, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): CC(c1cccc(OC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1)N(C)C
InChIKey: QUQGCQDEZFMVJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 385.9, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CNC(=O)CNc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: YGJSONRWBGJUDQ-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 autophosphorylation in HEK293 cells overexpressing TAK1 incubated for 20 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 466.5, ALogP 1.74, HBA 9, HBD 4, PSA 165.49, QED 0.39
Compound (SMILES): O=C(CCCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: SBDYWGJLVKTMOT-JKSUJKDBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.372 nM (pChEMBL 9.430000305175781)
Descriptors: MW 318.42, ALogP 2.89, HBA 3, HBD 3, PSA 78.43, QED 0.35
Compound (SMILES): COc1ncc(-n2cc(C(=O)O)c(=O)n(Cc3cccc(C(F)(F)F)c3C)c2=O)cn1
InChIKey: WNGHSTHUDBISAO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 436.35, ALogP 1.87, HBA 8, HBD 1, PSA 116.31, QED 0.65
Compound (SMILES): N#Cc1ncc(C(=O)NCc2cccc(C(=O)NCc3ccccc3)c2)cn1
InChIKey: GUXUYFREAGLRGJ-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 371.4, ALogP 2.21, HBA 5, HBD 2, PSA 107.77, QED 0.69
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC6(C5)CC(N5CCN(c7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC5)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SSMPVAVGMJUENN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1049.2
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: KRCXUZQLHSHEFO-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 535.19, ALogP 6.26, HBA 5, HBD 2, PSA 118.41, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(F)cc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QZJFDZMGSLMIQT-XYPQWYOHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 733.57, ALogP 4.08, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3cn(C4CC4)c4cc(N5CCNCC5)c(F)cc4c3=O)ccc12
InChIKey: UGORREBVBQZUPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.52, ALogP 3.55, HBA 7, HBD 2, PSA 96.58, QED 0.43
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: ULVNBHIVKFAGNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor assessed as inhibition constant incubated for 60 mins
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 435.01, ALogP 5.56, HBA 4, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): C=CC(=O)N1CC(n2cc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cn2)C1
InChIKey: SKRQZFUZIUOYER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.58, ALogP 3.73, HBA 9, HBD 1, PSA 133.53, QED 0.31
Compound (SMILES): O=C(NC(=S)NNC(=O)c1cc2ccccc2[nH]1)c1ccccc1
InChIKey: IASBQNIEVYMTDQ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using linear pBR322 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hrs ATP hydrolysis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.39, ALogP 2.12, HBA 3, HBD 4, PSA 86.02, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(C#Cc1cnc3ccccc3c1)cn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: SPMFBZXXQBXKFX-LUOSIZPJSA-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 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 534.6, ALogP 1.12, HBA 11, HBD 5, PSA 182.63, QED 0.17
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1.Cl
InChIKey: XAAOHMIKXULDKJ-IZXJIOGHSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells using fluorogenic FAP as specific substrate measured after 10 mins incubation by 7-amino-4-methylcoumarin in assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)c2c(N)noc2n1
InChIKey: VTNMJOKOBBKUDO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 5459.5 nM (pChEMBL 5.260000228881836)
Descriptors: MW 441.41, ALogP 5.75, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C)COC2)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: IHHGPZLOCCLXRX-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 554.67, ALogP 2.75, HBA 10, HBD 2, PSA 119.84, QED 0.41
Compound (SMILES): COc1cc(F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1cccc(S(C)(=N)=O)c1
InChIKey: BHNWOTFPXRMIFG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential at half inactivated state by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 483.44, ALogP 5.33, HBA 6, HBD 2, PSA 101.37, QED 0.46
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CNC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: OTMRVGMZFOGWSN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 504.64, ALogP 5.1, HBA 7, HBD 3, PSA 83.87, QED 0.28
Compound (SMILES): CCOc1ccc(Oc2ccc(C(=O)/C=C/c3cc(O)c(O)c(Br)c3Br)cc2)cc1
InChIKey: CEFMFFITHQUXKR-LFYBBSHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 15820 nM (pChEMBL 4.800000190734863)
Descriptors: MW 534.2, ALogP 6.71, HBA 5, HBD 2, PSA 75.99, QED 0.2
Compound (SMILES): CC1(C)CCO[C@H](c2ccccc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)C1
InChIKey: OOSDQTBTPKQGMK-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.7, ALogP 5.56, HBA 6, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): COc1ccc2ncc(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)n2c1
InChIKey: LRMVBIGTJPEQJI-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 327.36, ALogP 2.13, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): Cc1nc(CNC(=O)NCc2ncnn2-c2ccc3cccnc3c2)n(-c2ccc(Cl)c(F)c2)n1
InChIKey: ZBYDDRQBTCEPIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Activation of PKR (unknown origin) by cell based assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 491.92, ALogP 3.5, HBA 8, HBD 2, PSA 115.44, QED 0.38
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCCCCCNc4ncc5c(C)cc(=O)n(C6CCCC6)c5n4)cc3)nc2c1
InChIKey: NHBGNYXOQXDPNW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 237.12 nM (pChEMBL 6.619999885559082)
Descriptors: MW 651.77, ALogP 5.54, HBA 10, HBD 3, PSA 153.12, QED 0.14
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C(F)(F)F
InChIKey: ISPYPHXHEDSXHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 571.61, ALogP 5.58, HBA 8, HBD 0, PSA 72.2, QED 0.26
Compound (SMILES): COc1cc(C(C)(C)CCCCCCN=C=S)cc(OC)c1[C@H]1C=C(CO)[C@H]2C[C@@H]1C2(C)C
InChIKey: LLPCAROHXBWACQ-ZRBLBEILSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 471.71, ALogP 6.71, HBA 5, HBD 1, PSA 51.05, QED 0.16
Compound (SMILES): CCNC(=O)c1cn2nc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2n1C1CCC2(CC1)OCCO2
InChIKey: BKZXNAHNNDDZNZ-AZUAARDMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 542.62, ALogP 2.84, HBA 11, HBD 2, PSA 120.07, QED 0.46
Compound (SMILES): O=C(CCCCC1CCSS1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LAPZDXGMCOCHHE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 476.66, ALogP 5.91, HBA 4, HBD 0, PSA 23.55, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(COC)CCN(CC(=O)N2CCCCC2)CC1
InChIKey: SLDVLGWOEUKMEI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 6.4 by micro-beta scintillation counting analysis
Measurement: Ki = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 401.55, ALogP 2.92, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCCCC4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: JEDQPTWDQFNPEL-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 735.81, ALogP 5.03, HBA 11, HBD 2, PSA 141.2, QED 0.27
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3ccc(C(F)(F)F)c(C#N)c3)n(C)nc2c1=O
InChIKey: YYRLDLWCNQRCKF-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.4, ALogP 4.11, HBA 5, HBD 0, PSA 63.61, QED 0.66
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(CN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: PHWQMJWUSGLZNQ-JWDMVXGKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 874.51, ALogP 8.06, HBA 11, HBD 2, PSA 146.69, QED 0.14
Compound (SMILES): O=C(NCCCc1ccc2c(n1)NCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1
InChIKey: JDWKCGNUQJKHNO-CTNGQTDRSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.53, ALogP 2.64, HBA 5, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc3[nH]ccc3c2)c1
InChIKey: YIPGNXOVGLQAOZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.33, ALogP 2.91, HBA 3, HBD 5, PSA 115.53, QED 0.22
Compound (SMILES): COc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: XZYLEBVCNBTCLO-BGYRXZFFSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 646.82, ALogP 7.71, HBA 8, HBD 0, PSA 113.04, QED 0.24
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1OC.O=C(O)C(=O)O
InChIKey: ZLYDKXUYXGSSQE-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.37, ALogP 3.15, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1ccc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: DWHSVDRTOISJGD-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cn1)CC1CC1
InChIKey: LDRRHGDZPHJXTG-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.59, ALogP 3.34, HBA 6, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: QBLCTUDIQMFGIS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 519.56, ALogP 5.13, HBA 9, HBD 4, PSA 156.43, QED 0.11
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CCC4)nc3C)oc12
InChIKey: JYSBKMOREIKFOJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone 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 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 555.65, ALogP 7.54, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): Cc1cc(F)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: YEBHYBSHXPKIRM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 503.56, ALogP 5.24, HBA 4, HBD 2, PSA 95.58, QED 0.36
Compound (SMILES): CCOc1cc(C(=O)Nc2cccc(F)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: WOHINMKYUYBSIU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1342 nM (pChEMBL 5.869999885559082)
Descriptors: MW 398.39, ALogP 2.84, HBA 6, HBD 3, PSA 105.48, QED 0.42
Compound (SMILES): Cc1cc2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2nc1C#CC(C)(C)O
InChIKey: XLRGLZZRFWIQQB-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 391.41, ALogP 2.62, HBA 5, HBD 4, PSA 120.68, QED 0.37
Compound (SMILES): CCn1c(N[C@H]2C[C@@H](NC(=O)c3ccccc3OC)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: YWTMTKXPWYUXLS-OKILXGFUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.91, ALogP 3.18, HBA 6, HBD 2, PSA 85.25, QED 0.72
Compound (SMILES): CCC(c1ccc2cc(C(=O)O)ccc2c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)(F)F)nn2)cc1=O
InChIKey: PZDOMZPKWRPYQH-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of Pka (unknown origin)
Measurement: IC50 = 257.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 582.97, ALogP 6.63, HBA 7, HBD 1, PSA 99.24, QED 0.23
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2)cc1Br
InChIKey: JJMRBJNWHLFUFW-DUXPYHPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 13410 nM (pChEMBL 4.869999885559082)
Descriptors: MW 428.08, ALogP 4.53, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): CS1(=O)=N[Se]c2cc(Cl)ccc21
InChIKey: VZAMHXPSXNAKOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 266.61
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(Br)cc14
InChIKey: ZZVAJOIZJVCIBQ-ZQUMFQRDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 401.3, ALogP 3.59, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN[C@@H]4CCOC4)[nH]c3c2=O)c1)C1CCC1
InChIKey: QMEPQGUHESNGDD-WZONZLPQSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 537.46, ALogP 4.02, HBA 7, HBD 2, PSA 89.76, QED 0.37
Compound (SMILES): CCOC(=O)c1nn(C)c(Cc2ccc(C(F)(F)F)nc2)c1C
InChIKey: SAGNBFFNMIQFHV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.31, ALogP 2.91, HBA 5, HBD 0, PSA 57.01, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N(C)C1CCN(CCCc2ccccc2)CC1
InChIKey: WYOKWPWDBSLOMK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-(2-tolyl)guanidine from S2R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 421.63, ALogP 4.63, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Cc1cc(Oc2cnn(C)c2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: BXYVHNOOFXNUKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 329.39, ALogP 2.93, HBA 7, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCOc2ccc(CCc3nc4cc(-c5c(C)noc5C)ccc4n3CCN3CCOCC3)cc2)C(C)(C)C)cc1
InChIKey: GXMCESPPAVLXME-NSONYEDRSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1134.41
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(-c4ccccc4F)cc23)n1
InChIKey: DSZVMTDOKKKKPT-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 304.33, ALogP 4.01, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): NC(=O)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: ZNFKGVSTYPFDFM-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 457.37, ALogP 3.1, HBA 6, HBD 1, PSA 80.28, QED 0.65
Compound (SMILES): CCCN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: TXLVVCCITHCIFQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.54, ALogP 5.06, HBA 5, HBD 1, PSA 79.62, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChIKey: DCHDDGFSAIIAQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 291.31, ALogP 3.54, HBA 3, HBD 2, PSA 67.2, QED 0.51
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 30 mins in absence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): O=C1NCCOc2ccc(CNCC3(c4ccc(C=C5CCSCC5)s4)CCC3)cc21
InChIKey: QSCVBXMOOXREPA-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 454.66, ALogP 4.99, HBA 5, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): O=C(O)c1csc(-c2cccc(O)c2)n1
InChIKey: PJBROFATYWROMQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 221.24, ALogP 2.21, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CCC(C)(O)C#Cc1ccc2[nH]nc(-c3ccnc(N)n3)c2c1
InChIKey: SMHFZVJQOGZSSQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 307.36, ALogP 2.11, HBA 5, HBD 3, PSA 100.71, QED 0.63
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: TXIAHXDYUQKLLV-VGOFMYFVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 671.17, ALogP 5.49, HBA 7, HBD 5, PSA 140.03, QED 0.07