lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3ccccc3OC(F)(F)F)nc1-2
InChIKey: KCCMOGFDQMMQMD-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.38, ALogP 3.71, HBA 8, HBD 1, PSA 102.64, QED 0.64
Compound (SMILES): COc1ccc(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c(OC)c1
InChIKey: FUYDAVTTZGKYQR-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.44, ALogP 2.83, HBA 9, HBD 1, PSA 111.87, QED 0.63
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)ccc3Cl)nc1-2
InChIKey: VLEVFULKMRPGCI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 35300 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.28, ALogP 4.12, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Cc1ccc(C)c(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c1
InChIKey: CUKUYWRUVUUMPT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 3.43, HBA 7, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(C(F)(F)F)ccc3Cl)nc1-2
InChIKey: FIVMBKGDJDCAJO-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.83, ALogP 4.49, HBA 7, HBD 1, PSA 93.41, QED 0.62
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)cc(Cl)c3)nc1-2
InChIKey: FXJPTHFQLWCVPK-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 379.28, ALogP 4.12, HBA 7, HBD 1, PSA 93.41, QED 0.67
Compound (SMILES): Cc1cc(C)cc(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c1
InChIKey: YIBYHLNWBIGDRD-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 3.43, HBA 7, HBD 1, PSA 93.41, QED 0.72
Compound (SMILES): N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)c(Cl)cc3Cl)nc1-2
InChIKey: BPSOXFKTEGXGJF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 413.72, ALogP 4.78, HBA 7, HBD 1, PSA 93.41, QED 0.48
Compound (SMILES): Cc1cc(C)c(Sc2nc3c(N)ncn(CCCC#N)c-3n2)c(C)c1
InChIKey: VTAYLFDKJOBVDU-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.47, ALogP 3.74, HBA 7, HBD 1, PSA 93.41, QED 0.7
Compound (SMILES): CC(C)NCCCn1cnc(N)c2nc(Sc3cc(Cl)cc(Cl)c3)nc1-2
InChIKey: JXZICEAMGFPHHC-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 411.36, ALogP 4.21, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: JYSLFQTWNRYWJT-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of Cy3B-GM from recombinant Grp94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.36, ALogP 4.25, HBA 7, HBD 2, PSA 81.65, QED 0.57
Compound (SMILES): CC(C)NCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)nccc21
InChIKey: GIPFWVJXTQVDMH-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.37, ALogP 4.86, HBA 6, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)nccc21
InChIKey: FRGACHKMANBBJE-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Displacement of PU-FITC3 from recombinant TRAP-1 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 410.37, ALogP 4.86, HBA 6, HBD 2, PSA 68.76, QED 0.54
Compound (SMILES): CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)nccc21
InChIKey: FNNXIVAECASPAR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competition Binding (Fluorescence Polarization) Assay: A fluorescein isothiocyanate (FITC) labeled GM was purchase from InvivoGen (ant-fgl-1). The interaction between HSP90 and labeled GM forms the basis for the fluorescence polarization assay. A free and fast-tumbling FITC labeled GM emits random light with respect to the plane of polarization plane of excited light, resulting in a lower polarization degree (mP) value. When GM is bound to HSP90, the complex tumble slower and the emitted light is polarized, resulting in a higher mP value. This competition binding assay was performed in 96-well plate and with each assay contained 10 and 50 nM of labeled GM and purified HSP90 protein (Assay Design, SPP-776F) respectively. The assay buffer contained 20 mM HEPES (pH 7.3), 50 mM KCl, 1 mM DTT, 50 mM MgCl2, 20 mM Na2MoO4, 0.01% NP40 with 0.1 mg/ml bovine gamma-globulin. Compounds are diluted in DMSO and added to the final assay before labeled GM with concentration range from 20 uM to 2 nM. mP value was determined by BioTek Synergy II with background subtraction after 24 hours of incubation at 4° C.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 511.39, ALogP 3.89, HBA 8, HBD 2, PSA 87.22, QED 0.37
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)NC1=CC(=O)C(OC)=CC1=O
InChIKey: CTIUXKPDRMOIEF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 409.78, ALogP 1.15, HBA 8, HBD 3, PSA 139.23, QED 0.47
Compound (SMILES): COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccccc1
InChIKey: NCWIQXPFJORNJP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Apparent binding affinity to Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay using FITC-GDA as tracer
Measurement: Kd = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 386.84, ALogP 3.57, HBA 6, HBD 2, PSA 84.58, QED 0.63
Compound (SMILES): Cc1ccccc1COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: UEKIYVKPQNKSDI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Positive allosteric modulation of human delta opioid receptor expressed in CHO cell membranes assessed as leu-enkephalin Ki at 10 uM after 90 mins by [3H]-diprenorphine displacement assay (Rvb = 221 nM)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.61, ALogP 6.97, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): O=C(CCCCSc1nc(-c2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)NO
InChIKey: AOFVDNFTELWRHV-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) by homogeneous fluorescence release assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.48, ALogP 3.87, HBA 5, HBD 3, PSA 95.08, QED 0.18
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)C(Cc2ccccc2)c2ccccc2)cn1)NO
InChIKey: UQSIPNLHOWORHA-BUHFOSPRSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant HDAC9 (unknown origin) by homogeneous fluorescence release assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 387.44, ALogP 3.57, HBA 4, HBD 3, PSA 91.32, QED 0.33
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccc(F)c1
InChIKey: QQDIFLSJMFDTCQ-FIFLTTCUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 314.32, ALogP 2.58, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2)CC1
InChIKey: MMJSYUQCKWEFRW-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG peptide substrate by 33P Hotspot assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.93, ALogP 3.22, HBA 7, HBD 2, PSA 65.55, QED 0.77
Compound (SMILES): O=C(CCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)NO
InChIKey: AGDGTFUFKSHWRN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of full length human recombinant HDAC3 expressed in baculovirus infected insect S9 cells using Ac-Leu-GlyLys(Ac)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 371.37, ALogP 0.59, HBA 8, HBD 2, PSA 145.67, QED 0.28
Compound (SMILES): CCCCC(Oc1cc(O)c(C(=O)O)cc1C#Cc1ccccc1OC(F)(F)F)C(=O)NC1CCCCC1
InChIKey: DPPSTFALTNIFPF-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P53041
Assay: Inhibition of PP5 (unknown origin) using pNPP as substrate at pH 7 at 25 degC by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.54, ALogP 5.78, HBA 5, HBD 3, PSA 105.09, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(C(=O)P(=O)([O-])O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O.[Na+].[Na+].[Na+].[Na+]
InChIKey: SDMJUHQFCZTLJR-DOBXRAAASA-J
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B catalytic domain (1 to 321 amino acids) (unknown origin) expressed in Escherichia coli Rosetta (DE3) incubated for 30 mins followed by UV irradiation with 365 nm for 45 mins by pNPP assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 857.76, ALogP -3.16, HBA 12, HBD 12, PSA 404.19, QED 0.04
Compound (SMILES): [2H]C([2H])([2H])Oc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC([2H])([2H])[2H]
InChIKey: SPMVMDHWKHCIDT-XERRXZQWSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of recombinant VEGFR3 (unknown origin) by cell-free assay
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 454.87, ALogP 5.64, HBA 7, HBD 2, PSA 107.74, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1
InChIKey: AEDMWJARWOMJKQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Inhibition of CXCR2 (unknown origin) transfected with RBL cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 466.22
Compound (SMILES): Nc1cccc(-c2ccc3c(=O)[nH]c(Nc4ccccc4)cc3c2)c1
InChIKey: OURCBWJERHUWHH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Competitive inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) after 20 mins using OMFP substrate by Lineweaver-Burk plot
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 327.39, ALogP 4.52, HBA 3, HBD 3, PSA 70.91, QED 0.48
Compound (SMILES): CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2cccc3ccccc23)c1
InChIKey: LBRGEAGMONGALR-UHFFFAOYSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Binding affinity to human recombinant 15N labeled c-Myc-Max(S) heterodimer assessed as chemical shift up to 100 uM by NMR spectroscopy
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 514.53, ALogP 6.31, HBA 6, HBD 2, PSA 128, QED 0.19
Compound (SMILES): Cc1cccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: YUQRQEBCGXLGEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of 45 degC heat-induced activation by FLIPR assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 592.66, ALogP 5.6, HBA 5, HBD 2, PSA 91.4, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COS(C)(=O)=O)OC1=O
InChIKey: JEBZNTXSZSEATC-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 446.61, ALogP 4.75, HBA 7, HBD 1, PSA 106.97, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(C)=O)OC1=O
InChIKey: KSVVYWFYWZBJDR-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.55, ALogP 5.34, HBA 6, HBD 1, PSA 89.9, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)OC1=O
InChIKey: ILUYPGUSRNYQOT-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 576.73, ALogP 7.86, HBA 7, HBD 1, PSA 106.97, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccccc2C(=O)c2ccccc2)OC1=O
InChIKey: IJMWVTHSAPIELD-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 576.73, ALogP 7.86, HBA 7, HBD 1, PSA 106.97, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC1=CC(=O)OC(COCc2ccccc2)C1
InChIKey: GHXFKGBCIJKORU-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 472.67, ALogP 7.43, HBA 5, HBD 0, PSA 61.83, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)CC(COCc2ccccc2)OC1=O
InChIKey: DSAJWAYFCOKGCV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 472.67, ALogP 7.38, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)CC(CO)OC1=O
InChIKey: PBPDCGBXCVRUIK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 382.54, ALogP 5.16, HBA 5, HBD 2, PSA 83.83, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: OAMLACAIJYAFPW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.54, ALogP 6.12, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: HWGCQBITAVIFGZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 410.6, ALogP 6.9, HBA 5, HBD 1, PSA 72.83, QED 0.16
Compound (SMILES): CCCCCCCCCC(=O)C1=C(O)OC(C)(C)OC1=O
InChIKey: AVGQGZSRENFMLT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 298.38, ALogP 3.78, HBA 5, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(C)(CC)OC1=O
InChIKey: JVUIKWWCZHVYRL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.57, ALogP 6.51, HBA 5, HBD 1, PSA 72.83, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: BSPJDKCMFIPBAW-KVIMGBSASA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 (BetaCoV/Wuhan/WIV04/2019) MPro expressed in Escherichia coli using FRET susbtrate measured after 1 hr
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC(CC)(CC)OC1=O
InChIKey: YUXUWMYYRDVHJL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.6, ALogP 6.9, HBA 5, HBD 1, PSA 72.83, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)C1=C(O)OC2(CCCC2)OC1=O
InChIKey: LYMYYCIEXZQOED-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli BL21 (DE3) cells assessed as pNP formation using pNPP as substrate incubated for 15 mins prior to substrate addition by plate reader analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.58, ALogP 6.65, HBA 5, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): O=C(O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: MDXDEVDOOLNVAH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.85, ALogP 2.9, HBA 7, HBD 1, PSA 94.42, QED 0.53
Compound (SMILES): CS(=O)(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: VBHUDCXGFXRLFM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.93, ALogP 2.47, HBA 8, HBD 0, PSA 91.26, QED 0.45
Compound (SMILES): CCS(=O)(=O)CCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccn12
InChIKey: SWWRPROUTDGFFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 459.96, ALogP 2.86, HBA 8, HBD 0, PSA 91.26, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2ccccc2O)cc1
InChIKey: XYIRQCSVYOCEFY-BOPFTXTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.37, ALogP 1.7, HBA 4, HBD 2, PSA 92.75, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2cc(Br)cc(Br)c2O)cc1
InChIKey: LYDVPSKXQJAOQK-OCKHKDLRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 462.16, ALogP 3.23, HBA 4, HBD 2, PSA 92.75, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2ccccc2)cc1
InChIKey: PLCQVPWOCPLUCO-ATVHPVEESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 288.37, ALogP 2, HBA 3, HBD 1, PSA 72.52, QED 0.85
Compound (SMILES): Cc1cccc(/C=N\CCc2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: WLTXXKQYXUMBER-WQRHYEAKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 318.4, ALogP 2.01, HBA 4, HBD 2, PSA 92.75, QED 0.83
Compound (SMILES): COc1ccc(/C=N\CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GEYYVJRDSWPKGQ-PDGQHHTCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 318.4, ALogP 2, HBA 4, HBD 1, PSA 81.75, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2cc(Br)ccc2O)cc1
InChIKey: UIXYZXIYBNAAQC-ZDLGFXPLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.27, ALogP 2.46, HBA 4, HBD 2, PSA 92.75, QED 0.78
Compound (SMILES): Cc1ccc(/C=N\CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: POEVKMJJUOKPOW-PDGQHHTCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.4, ALogP 2.3, HBA 3, HBD 1, PSA 72.52, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2cc(Cl)ccc2O)cc1
InChIKey: SXECRPVXIQDCIX-ZDLGFXPLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2142 nM (pChEMBL 5.670000076293945)
Descriptors: MW 338.82, ALogP 2.35, HBA 4, HBD 2, PSA 92.75, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: HDRISRPDTWYNRE-JLPGSUDCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 394.5, ALogP 3.57, HBA 4, HBD 1, PSA 81.75, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C\c2cc(Cl)cc(Cl)c2O)cc1
InChIKey: SIBYUKZOULUJCG-OCKHKDLRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 373.26, ALogP 3.01, HBA 4, HBD 2, PSA 92.75, QED 0.79
Compound (SMILES): CN(C)c1ccc(/C=N\CCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DPUKJXYTRFOZIC-UYRXBGFRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3115 nM (pChEMBL 5.510000228881836)
Descriptors: MW 331.44, ALogP 2.06, HBA 4, HBD 1, PSA 75.76, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2O)cc1
InChIKey: HTJIHOHUFRBLIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.39, ALogP 1.37, HBA 4, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(Br)cc(Br)c2O)cc1
InChIKey: KRMXVIYRZHGNAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 464.18, ALogP 2.9, HBA 4, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): Cc1cccc(CNCCc2ccc(S(N)(=O)=O)cc2)c1O
InChIKey: PYZCQFCIGHPJDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 320.41, ALogP 1.68, HBA 4, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): COc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DJIQHQYIPAYBKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 320.41, ALogP 1.67, HBA 4, HBD 2, PSA 81.42, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2O)cc1
InChIKey: LPMYKPCLEYMBGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.28, ALogP 2.13, HBA 4, HBD 3, PSA 92.42, QED 0.66
Compound (SMILES): Cc1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MRGAHUUIVNDLJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 304.42, ALogP 1.97, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(Cl)ccc2O)cc1
InChIKey: CTWKYSIRGHULKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 340.83, ALogP 2.03, HBA 4, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WMOHVEJNGYRFPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 396.51, ALogP 3.25, HBA 4, HBD 2, PSA 81.42, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cc(Cl)cc(Cl)c2O)cc1
InChIKey: PWZUJAJLQQVFEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 375.28, ALogP 2.68, HBA 4, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): CN(C)c1ccc(CNCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GAFHFMSHSNKQDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human transmembrane, tumor-associated form of carbonic anhydrase-12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 333.46, ALogP 1.73, HBA 4, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccc(Cl)cc5)CC4)ccn23)n(C)c1=O
InChIKey: IMNXUQRZOVUMFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484, ALogP 2.33, HBA 9, HBD 0, PSA 72.71, QED 0.38
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JCHVMGVSTOIQAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 484, ALogP 2.25, HBA 9, HBD 0, PSA 72.71, QED 0.39
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WIULHOMYYIYQKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 498.03, ALogP 2.64, HBA 9, HBD 0, PSA 72.71, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCN4CCN(c5ccc(Cl)cc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: SMRDWSOUDWTDBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 546.08, ALogP 3.61, HBA 9, HBD 0, PSA 72.71, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccc(Cl)cc5)CC4)c(-c4ccccc4)cn23)n(C)c1=O
InChIKey: VBTKDYSXDUNEIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 560.1, ALogP 4, HBA 9, HBD 0, PSA 72.71, QED 0.27
Compound (SMILES): Cc1cccc(N2CCN(CCCCn3c(C)cn4c5c(=O)n(C)c(=O)n(C)c5nc34)CC2)c1C
InChIKey: BGCTWVTVIOEIPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 477.61, ALogP 2.21, HBA 9, HBD 0, PSA 72.71, QED 0.4
Compound (SMILES): Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QAJBLBPQVIYECG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 532.48, ALogP 3.29, HBA 9, HBD 0, PSA 72.71, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccccc5O)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: FKLGTWAUQNLMPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 493.57, ALogP 0.74, HBA 11, HBD 1, PSA 110.01, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCN4CCN(c5ccc(Cl)cc5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: HISOESWRZZNGEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 497.99, ALogP 1.3, HBA 10, HBD 0, PSA 89.78, QED 0.37
Compound (SMILES): Cn1c(=O)c2c(nc3n(CCCCCN4CCN(c5ccc(Cl)cc5)CC4)c(=O)ccn23)n(C)c1=O
InChIKey: NEAHQLBIHZAIKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells incubated for 60 mins by microbeta plate reader based method
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 512.01, ALogP 1.69, HBA 10, HBD 0, PSA 89.78, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIKey: HNQHMECPKRTTRV-IEJKQUADSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 659.81, ALogP 2.43, HBA 6, HBD 5, PSA 166.65, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PJNRWLKSWTWXBR-FETRQNOVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 787.02, ALogP 3.36, HBA 8, HBD 8, PSA 224.77, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: OURUSCSRIFGGEV-QGYMOPKUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 794.01, ALogP 3.45, HBA 7, HBD 7, PSA 211.54, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: TXVUROLPUDSHNS-IRUKTGRDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 790.96, ALogP 3.25, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KMGVERQIRHTKMX-MAKWBINYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 673.86, ALogP 2.68, HBA 7, HBD 7, PSA 195.67, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIKey: MWJBXTLFRLDENI-MYLNZVDJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 794.01, ALogP 3.45, HBA 7, HBD 7, PSA 211.54, QED 0.08
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BUSZPEZABSAFAL-YWNCIPKLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 696.9, ALogP 3.46, HBA 6, HBD 7, PSA 191.23, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VGAFJYDHFQEKRB-CNRPLSBTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 693.84, ALogP 3.26, HBA 6, HBD 6, PSA 175.44, QED 0.13
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIKey: IBCSETAMVUUPMW-PVURQLNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-R-PIA from adenosine A1 receptor (unknown origin) expressed in sheep striatum membranes after 2 hrs by scintillation counting analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 772.97, ALogP 3.11, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KEGYOUUWACRVPZ-LWFXZEMVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from adenosine A2 receptor (unknown origin) expressed in sheep striatum membranes after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 789.01, ALogP 3.79, HBA 7, HBD 7, PSA 204.54, QED 0.08
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: TXVUROLPUDSHNS-XHUJMWDFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes assessed as low affinity constant after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 790.96, ALogP 3.25, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H]1CCCN1C(=O)CCCCCNC(=O)[C@@H]1CC[C@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIKey: TXVUROLPUDSHNS-GMIKAHHASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from dopamine D1 receptor (unknown origin) expressed in sheep striatum membranes assessed as low affinity constant after 1.5 hrs by scintillation counting analysis
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 790.96, ALogP 3.25, HBA 7, HBD 6, PSA 195.75, QED 0.11
Compound (SMILES): CSC(=S)NS(=O)(=O)c1ccccc1
InChIKey: FEGLFSLWHIVPBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 pre-incubated for 12 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 247.37, ALogP 1.61, HBA 4, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(C)=O)c2)n1
InChIKey: RHYMWMBUICSCMV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 482.97, ALogP 4.38, HBA 8, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): O=c1ccn(-c2ccccc2)cc1O
InChIKey: LOTDBSFZJRXRMX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of Wistar rat brain MB-COMT using adrenaline as substrate preincubated for 20 mins followed by substrate addition and measured after 15 mins by HPLC-ED method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 187.2, ALogP 1.54, HBA 3, HBD 1, PSA 42.23, QED 0.74
Compound (SMILES): CC(O)c1cc(=O)c(O)cn1-c1cccc(-c2ccccc2)c1
InChIKey: HDEBPDJWJHEWIK-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of C-terminal His6-tagged recombinant human membrane bound COMT expressed in Bacmid infected Sf-9 insect cells using dopamine/SAM as substrate/cofactor preincubated for 2 hrs followed by dopamine/SAM addition after 25 mins by fluorescence polarization assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 307.35, ALogP 3.26, HBA 4, HBD 2, PSA 62.46, QED 0.78
Compound (SMILES): COc1cc(-c2cnc3c(N4CCOCC4)snc3c2)cc(OC)c1OC
InChIKey: JONPTLGCLPUHKH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 387.46, ALogP 3.22, HBA 8, HBD 0, PSA 65.94, QED 0.67
Compound (SMILES): COc1cccc(-c2ccc(C(=O)NC3CCN(CC(F)(F)F)CC3)cn2)c1
InChIKey: KJXMFUFGGQJXRP-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 393.41, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CC(C)(O)c1nc(-c2ccc(CNC(=O)c3cnc(-c4ccccn4)nc3)cc2)no1
InChIKey: DVKUIAJDBLWGMN-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.44, ALogP 2.75, HBA 8, HBD 2, PSA 126.92, QED 0.49
Compound (SMILES): CN(C)CCC(=O)Nc1cncc(-c2cccc3[nH]ccc23)c1
InChIKey: PQZUAOABAJEGLH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyrazole-4-carboxylic acid/6-(3-fluorophenyl)pyridine-3-carboxamide as reporter probe by ligand-observed 1D NMR T1rho binding assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 308.39, ALogP 3.12, HBA 3, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): Cc1cccc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)n1
InChIKey: CJFPRBWRDWEOGW-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cc1ccc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)nc1
InChIKey: XVUMOUNNIKYABN-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): Cc1ccnc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)c1
InChIKey: WKEQQLYEZQNSSQ-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]-(S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cells by radioligand binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 377.45, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.7