lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JYFBYNCDWSFSQZ-CQSZACIVSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.36, ALogP 5.3, HBA 6, HBD 1, PSA 76.16, QED 0.43
Compound (SMILES): Cc1c(COc2ccc(CNC3COC3)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC4COC4)cc3Cl)nsc12
InChIKey: BQZAUSDEJKQIBF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 270.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 661.66, ALogP 7.88, HBA 8, HBD 3, PSA 76.67, QED 0.13
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ccnc3cn2)CC1
InChIKey: BOTSWRIBHONRLE-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 442.49, ALogP 5.61, HBA 4, HBD 1, PSA 58.12, QED 0.56
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cnccc2CN3)CCNCC1
InChIKey: VLAVGBDMWFWAPA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.62, ALogP 3.99, HBA 9, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Reversible inhibition of human full length CDK2 (1 to 298 residues)/N-terminal GST-tagged Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN[C@@H](C)CO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN3CCC(O)CC3)cn2)c1C
InChIKey: OIBBOGOPHGPWIB-QHCPKHFHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 286.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 622.77, ALogP 4.69, HBA 8, HBD 5, PSA 139.71, QED 0.16
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@H]2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-INIZCTEOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(O)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: CYZXIGIUUJGEAZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 DNA as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 423.53, ALogP 3.94, HBA 5, HBD 1, PSA 58.48, QED 0.62
Compound (SMILES): Cc1[nH]c(C(=O)/N=c2\sc3cc(NC(=O)C(=O)O)ccc3n2Cc2cccc(C(=O)O)c2)c(Cl)c1Cl
InChIKey: ZKNZKHAAVPVEAJ-NFFVHWSESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 547.38, ALogP 4.16, HBA 6, HBD 4, PSA 153.85, QED 0.28
Compound (SMILES): COC(=O)O[C@@H]1C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@]1(C)OC
InChIKey: AAUDQADXJWOMJL-UWVAXJGDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 406.39, ALogP 2.34, HBA 9, HBD 1, PSA 117.59, QED 0.74
Compound (SMILES): CC(C)n1cnc2c(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)nc(N3CCOCC3)nc21
InChIKey: DPCUNIIUTMKIKJ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incuabted for 60 mins by TR-FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 461.36, ALogP 4.04, HBA 8, HBD 2, PSA 96.78, QED 0.46
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccccc4C(F)(F)F)nc32)cc1
InChIKey: QQNWJEKULQKUQP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 194.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 557.5, ALogP 6.99, HBA 6, HBD 0, PSA 65.6, QED 0.22
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)c(F)c3)c2n1
InChIKey: BLJFHWMAIJGAAX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 579.56, ALogP 5.79, HBA 9, HBD 0, PSA 100.61, QED 0.23
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(C(F)(F)F)c1)NC2(C)C
InChIKey: PAVKAJAAOAJKKE-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4cccc(C(F)(F)F)n4)cc3)c2n1
InChIKey: QLICYNOLYRGEQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 530.51, ALogP 5.26, HBA 8, HBD 0, PSA 95.68, QED 0.3
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccnn2C)c1
InChIKey: ZOYPKMCJGCVTDL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.39, ALogP 1.82, HBA 5, HBD 1, PSA 80.12, QED 0.85
Compound (SMILES): Cc1c(NC(=O)c2ccc(CN3CCN(S(C)(=O)=O)CC3)cn2)cccc1-c1cccc(NC(=O)c2cc(CNCCO)ccn2)c1C
InChIKey: FGTVYUMOZFCZDD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 671.82, ALogP 3.42, HBA 9, HBD 4, PSA 156.86, QED 0.17
Compound (SMILES): Cc1c(COc2ccc(CNC[C@@H](O)CO)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC[C@@H](O)CO)cc3Cl)nsc12
InChIKey: ILGGJYPYVVBFPM-CLJLJLNGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 23.35 nM (pChEMBL 7.630000114440918)
Descriptors: MW 697.69, ALogP 5.79, HBA 10, HBD 7, PSA 139.13, QED 0.07
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Br)c(O)c(C)c3O[C@@H]21
InChIKey: ZLNCORCZBGWMCU-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.25, ALogP 2.31, HBA 7, HBD 2, PSA 102.29, QED 0.66
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1O[C@H]1CCN(C)C1
InChIKey: MKDDASXRPRAYFI-CABCVRRESA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 445.49, ALogP 5.58, HBA 5, HBD 1, PSA 46.62, QED 0.51
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: PZIQRTRBAXBGJR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 561.57, ALogP 5.65, HBA 9, HBD 0, PSA 100.61, QED 0.25
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4cccc5ncsc45)nc32)cc1
InChIKey: NQUUKKVVTLDHKN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.58, ALogP 6.58, HBA 8, HBD 0, PSA 78.49, QED 0.24
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3cc(F)ccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: WCAILBPALGCSKN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.48, ALogP 2.74, HBA 5, HBD 4, PSA 124.2, QED 0.34
Compound (SMILES): COc1cccc2c1C(=O)N(Cc1cnc(NC(=N)N)s1)C2C(=O)NCc1ccc(F)cc1
InChIKey: QWJQJGPOADTGRP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.51, ALogP 2.61, HBA 6, HBD 4, PSA 133.43, QED 0.31
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccncc2)c1
InChIKey: OOEILQGJGZJCMK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 75.19, QED 0.86
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NPRBZWLUWCOAHM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs by MTase Glo assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 438.49, ALogP 2.6, HBA 5, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2ccccc2)c1
InChIKey: SWHLSQNPRQPXHV-QGZVFWFLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 323.4, ALogP 3.08, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNCC1
InChIKey: ZBFCXGKZXRBIFF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CC3)nn12)c1ccc2ccccc2c1
InChIKey: TUOBKNKUSLWHLI-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 456.55, ALogP 3.53, HBA 7, HBD 2, PSA 104.68, QED 0.48
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Reversible inhibition of human full length CDK1 (1 to 297 residues)/N-terminal GST-fused Cyclin B1 (1 to 433 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@H]2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-INIZCTEOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(O)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: CYZXIGIUUJGEAZ-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1U9
Assay: Inhibition of Staphylococcus aureus topoisomerase-IV assessed as reduction in decatenation using kinetoplast DNA as substrate incubated for 20 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 423.53, ALogP 3.94, HBA 5, HBD 1, PSA 58.48, QED 0.62
Compound (SMILES): COC(=O)O[C@@H]1C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@]1(C)OC
InChIKey: AAUDQADXJWOMJL-UWVAXJGDSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 406.39, ALogP 2.34, HBA 9, HBD 1, PSA 117.59, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(C(F)(F)F)c1)NC2(C)C
InChIKey: PAVKAJAAOAJKKE-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2ccnn2C)c1
InChIKey: ZOYPKMCJGCVTDL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.39, ALogP 1.82, HBA 5, HBD 1, PSA 80.12, QED 0.85
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Br)c(O)c(C)c3O[C@@H]21
InChIKey: ZLNCORCZBGWMCU-RYRKJORJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 427.25, ALogP 2.31, HBA 7, HBD 2, PSA 102.29, QED 0.66
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)cc3)c2n1
InChIKey: PZIQRTRBAXBGJR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate assessed as inhibition constant incubated for 120 mins by Lineweaver-burk plot analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 561.57, ALogP 5.65, HBA 9, HBD 0, PSA 100.61, QED 0.25
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNCC1
InChIKey: ZBFCXGKZXRBIFF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human CDK2 (1 to 298 residues)/N-terminal GST-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 100.1 nM (pChEMBL 7)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Reversible inhibition of human full length CDK7 (1 to 346 residues)/N-terminal GST-fused Cyclin H (1 to 323 residues)/MAT1 (1 to 309 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): COc1ccc2ncc(F)c(CCN3CCC(C(O)Cc4ccc(C)cc4)CC3)c2n1
InChIKey: CYZXIGIUUJGEAZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pBR322 DNA as substrate incubated at 37 degreeC for 30 to 45 mins followed by incubation at 75 degreeC for 10 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 12370 nM (pChEMBL 4.909999847412109)
Descriptors: MW 423.53, ALogP 3.94, HBA 5, HBD 1, PSA 58.48, QED 0.62
Compound (SMILES): COC(=O)O[C@@H]1C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@]1(C)OC
InChIKey: AAUDQADXJWOMJL-UWVAXJGDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.39, ALogP 2.34, HBA 9, HBD 1, PSA 117.59, QED 0.74
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(C(F)(F)F)c1)NC2(C)C
InChIKey: PAVKAJAAOAJKKE-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Br)c(O)c(C)c3O[C@@H]21
InChIKey: ZLNCORCZBGWMCU-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 427.25, ALogP 2.31, HBA 7, HBD 2, PSA 102.29, QED 0.66
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(C(F)(F)F)c1)NC2(C)C
InChIKey: PAVKAJAAOAJKKE-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): CP(C)(=O)c1cc(F)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: ROBBURZERULYQU-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 443.49, ALogP 4.39, HBA 6, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNCC1
InChIKey: ZBFCXGKZXRBIFF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): CP(C)(=O)c1nccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: OZIBOKYMPVXMRJ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.49, ALogP 3.65, HBA 7, HBD 3, PSA 95.59, QED 0.43
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cnccc2CN3)CCNCC1
InChIKey: VLAVGBDMWFWAPA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.62, ALogP 3.99, HBA 9, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2ccccc2CN3)CCNCC1
InChIKey: ZBFCXGKZXRBIFF-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 433.6, ALogP 4.37, HBA 7, HBD 3, PSA 79.17, QED 0.53
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Reversible inhibition of human full length CDK7 (1 to 346 residues)/N-terminal GST-fused Cyclin H (1 to 323 residues)/MAT1 (1 to 309 residues) expressed in baculovirus expression system using fluorescence-based kinase probe as substrate measured for 60 mins by fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): COC(=O)O[C@@H]1C(=O)C(C)=C2OC(=O)c3c(C)cc(O)c(C)c3O[C@@H]2[C@@]1(C)OC
InChIKey: AAUDQADXJWOMJL-UWVAXJGDSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.39, ALogP 2.34, HBA 9, HBD 1, PSA 117.59, QED 0.74
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2OC(=O)c3c(C)c(Br)c(O)c(C)c3O[C@@H]21
InChIKey: ZLNCORCZBGWMCU-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 427.25, ALogP 2.31, HBA 7, HBD 2, PSA 102.29, QED 0.66
Compound (SMILES): CO[C@@]1(C)[C@H](O)C(=O)C(C)=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@@H]21
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 347.37, ALogP 1.12, HBA 6, HBD 3, PSA 105.09, QED 0.7
Compound (SMILES): C[C@H]1COCCN1c1ccncc1NC(=O)c1ccnn2cc(-c3ccccc3)nc12
InChIKey: QCOOCCREMZWFAR-INIZCTEOSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full length GST-tagged human recombinant GSK3-alpha using FL-KRREILSRRP[ps]ERYR-NH2 as substrate incubated for 20 hrs
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 414.47, ALogP 3.27, HBA 7, HBD 1, PSA 84.65, QED 0.55
Compound (SMILES): Nc1nc(-c2cccc(OS(=O)(=O)c3ccccc3)c2)nc2c1c(=O)oc1ccccc12
InChIKey: NSVGYOZUXAGLPI-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human CNE-2 cells
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 445.46, ALogP 3.75, HBA 8, HBD 1, PSA 125.38, QED 0.25
Compound (SMILES): Cc1ccc(C#C[C@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1
InChIKey: IPXXDNWSIWASLB-WEDITUDFSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY using UDP-MurNAc-dansylpentapeptide as substrate incubated for 3 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 489.48, ALogP -2.69, HBA 11, HBD 6, PSA 189.49, QED 0.24
Compound (SMILES): Cc1cc(C)cc(Nc2nc(C)c(-c3ccccc3)cc2C#N)c1
InChIKey: JHTIZTJUILGBKV-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Inhibition of NRF2 (unknown origin)
Measurement: IC50 ~ 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 313.4, ALogP 5.29, HBA 3, HBD 1, PSA 48.71, QED 0.71
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: FRJRUCNOMGJHID-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 599.48, ALogP 2.69, HBA 10, HBD 3, PSA 151.61, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccc(O)cc2O3)c([N+](=O)[O-])c1
InChIKey: WYRAOTGCFPPQHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.44, ALogP 1.95, HBA 8, HBD 2, PSA 153.07, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cc(Br)cc2c1NC=NS2(=O)=O
InChIKey: DTWMSFNRYJPFLA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of Aldose reductase (unknown origin)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 306.1, ALogP 1.5, HBA 5, HBD 1, PSA 101.67, QED 0.63
Compound (SMILES): CCCCC[C@@H](NC(=O)c1cc2ccc(O)c(O)c2oc1=O)C(=O)Nc1c(O)c2ccc(O)c(O)c2oc1=O
InChIKey: JDTXMTFGBUVBLL-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly(Glu-Tyr) at 4:1 ratio as substrate in presence of ATP incubated for 60 mins by ELISA
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 540.48, ALogP 2.74, HBA 11, HBD 7, PSA 219.77, QED 0.1
Compound (SMILES): CC(C)CCN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
InChIKey: SXNZDYZIKNSBFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 381.52, ALogP 4.89, HBA 6, HBD 0, PSA 59.98, QED 0.61
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)oc2c1
InChIKey: BDZXSHDKBKYQKJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal GST-tagged recombinant full length SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.26, ALogP 2, HBA 8, HBD 5, PSA 140.59, QED 0.45
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1cccc(CC(=O)OC)c1)C(=O)CN(C)CCO
InChIKey: ADMVTAYTLGWNMQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 528.7, ALogP 2.57, HBA 9, HBD 3, PSA 133.91, QED 0.21
Compound (SMILES): O=c1c2ccccc2nc(-c2cccc(OS(=O)(=O)[O-])c2)n1CCCCCCn1c(-c2cccc(OS(=O)(=O)[O-])c2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: LGOVEFYQBXZHTG-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 718.77, ALogP 5.06, HBA 12, HBD 2, PSA 196.98, QED 0.12
Compound (SMILES): O=S1(=O)C=C(C2CC2)c2cc3ncnc(Nc4ccc5cc[nH]c5c4)c3cc21
InChIKey: PIDHPEYXLZTGQO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 388.45, ALogP 4.39, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CCCc1c(F)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: ORGNLUXCAISBFW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee1 (unknown origin) incubated for 60 mins by LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 503.63, ALogP 4.63, HBA 8, HBD 2, PSA 82.34, QED 0.38
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2)c(-n2cccc2)c1C)C(C)C
InChIKey: FXCQBWNLXWLLGM-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 414.89, ALogP 3.55, HBA 6, HBD 1, PSA 78.15, QED 0.63
Compound (SMILES): Cc1ccc2oc(-c3c4c(N)n[nH]c(=O)c4nn3C3CCN(C(=O)CC#N)CC3)c(C)c2c1
InChIKey: XWYOKYWQKUEZLY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 445.48, ALogP 2.81, HBA 8, HBD 2, PSA 146.83, QED 0.49
Compound (SMILES): CCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12
InChIKey: STCMXLSWPAFYPU-LIMDRZENSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.48, ALogP 4.89, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N)cc3)nc2)CC1
InChIKey: FZTJRBHYCRPKFZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human wild type FLT3 using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.5, ALogP 2.25, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C/C=C1\CCC(CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: HFPHPWOFSUNVRW-QIBJJAHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 459.59, ALogP 4.06, HBA 5, HBD 3, PSA 96.27, QED 0.48
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CCl)[C@@H]1CCC2=O
InChIKey: WHGUVOOFOVRJRJ-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 1399.59 nM (pChEMBL 5.849999904632568)
Descriptors: MW 320.86, ALogP 4.31, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCNC(=O)c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12
InChIKey: MSYIHHAINFSWJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.39, ALogP 2.45, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)CNC(=O)C(C)c1ccc(CC(C)C)cc1)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: NUEAHYMDXCXIOO-CWAJCWQHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 638.85, ALogP 6.12, HBA 6, HBD 2, PSA 92.26, QED 0.22
Compound (SMILES): Cc1cc(-c2ncc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)o2)ccn1
InChIKey: VRFPLDPMQRNXJP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.41, ALogP 1.94, HBA 8, HBD 2, PSA 138.16, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1COCCCCCNC(=O)C(C)S
InChIKey: SXOJHTOVXGQVDN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 362.5, ALogP 3.77, HBA 5, HBD 2, PSA 64.36, QED 0.5
Compound (SMILES): O=c1c2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)cc2ncn1-c1c(Cl)cccc1Cl
InChIKey: XHZDEQGNGADMLY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 511.41, ALogP 3.95, HBA 8, HBD 2, PSA 86.52, QED 0.41
Compound (SMILES): CCCCCCCCCNCC(O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: OBRVJALUYHKEOH-RYEZTZEQSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6W3
Assay: Inhibition of MraY in Escherichia coli K12
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 530.62, ALogP -1.71, HBA 12, HBD 7, PSA 201.52, QED 0.13
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2cccc(OC)c2)s1
InChIKey: GVTSNDRGMIYFOD-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 393.52, ALogP 3.51, HBA 9, HBD 1, PSA 89.89, QED 0.49
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cnc3c(c2)CN(C[C@H]2CC[C@H](C(F)(F)F)CC2)[C@H]3C(C)C)nc1
InChIKey: KEKCGMLTBGENHB-GCOVDLRRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[26,27-3H2]-hydroxycholesterol from RORgammat (unknown origin) assessed as inhibition constant by scintillation proximity assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 552.66, ALogP 5.33, HBA 6, HBD 1, PSA 92.26, QED 0.48
Compound (SMILES): Cc1nc2ccccc2nc1-c1cc2nc(N3CCC(F)C3)cc(N([11CH3])C3CCOCC3)n2n1
InChIKey: XJHYZPHNGDXRJW-JVVVGQRLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 461.55, ALogP 3.81, HBA 8, HBD 0, PSA 71.68, QED 0.46
Compound (SMILES): CCc1nnc2c3ccccc3nc(Nc3cccc(C(=O)O)c3)n12
InChIKey: INDKHRIZOIEPIG-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A (unknown origin) using cAMP as substrate incubated for 30 mins by Ba(OH)2 precipitation assay based scintillation counter
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 333.35, ALogP 3.28, HBA 6, HBD 2, PSA 92.41, QED 0.6
Compound (SMILES): C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CCC2)cc1)C1CCOCC1.[Cl-]
InChIKey: QDGJIMSLHSBDSK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from CXCR3 in human PBMC cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.66, ALogP 6.47, HBA 2, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): O=C(NCc1ccc(N2CCCC2=O)cc1)c1cc(=O)c2ccccc2o1
InChIKey: REAFJZKIZSICLE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin)
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 362.39, ALogP 2.85, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): Cc1cccc(CN2CCCCC2c2cc3ccccc3[nH]2)c1
InChIKey: GZWZQOYGKXFONA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor (unknown origin)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 304.44, ALogP 5.2, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)OCC(C)C)nc2C2(CCCCC2)C1(C)C
InChIKey: UOMXYCDNPJDTQB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 374.49, ALogP 4.03, HBA 5, HBD 1, PSA 84.42, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccncc2)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: DAPHYEFOJQRXHP-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 371.48, ALogP 4.02, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1Br
InChIKey: ZJWUKMPTTTZOSR-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.13, ALogP 4.91, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): CC(=O)N1CCC(c2cc3c(Nc4cccc(C(F)(F)F)c4)ncnc3n(C)c2=O)CC1
InChIKey: ULDOBRNDBLUKPH-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.44, ALogP 3.82, HBA 6, HBD 1, PSA 80.12, QED 0.66
Compound (SMILES): Oc1ccc2c(c1)C(O)c1cc(O)ccc1-2
InChIKey: SEAAEGXRFPBRNW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.22, ALogP 2.16, HBA 3, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): CCC[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: GPQZGTVZFASECT-LIMDRZENSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.5, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): CC(=C\c1csc([C@@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CC2CCCCC2)n1)/C=C(\C)C(=O)O
InChIKey: WEYSDZDKHKBTQI-OBGNSKAISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using pNPP as substrate by microplate reader assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 558.74, ALogP 7.53, HBA 5, HBD 2, PSA 88.52, QED 0.18
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: WAYSVGLDKMEZLH-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 512.97, ALogP 4.89, HBA 7, HBD 1, PSA 85.81, QED 0.45
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: BHNAORVEXRBMID-YOGXEWEVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 464.74, ALogP 6.65, HBA 3, HBD 0, PSA 15.71, QED 0.44