lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: IAYMPOSEAHPEJR-FQEVSTJZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.87, ALogP 6, HBA 3, HBD 1, PSA 62.3, QED 0.41
Compound (SMILES): O=C1NC(NC23CC4CC(CC2C4)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: KHVQTEBOVFILCQ-SOFYXZRVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 3215 nM (pChEMBL 5.489999771118164)
Descriptors: MW 364.47, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.8
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NN4CCCCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: SEEZEQABSNHWCW-KSVNGYGVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.48, ALogP -0.45, HBA 11, HBD 4, PSA 156.58, QED 0.42
Compound (SMILES): O=C1NC(NC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CSNGPDJYNPSXNA-WZUFQYTHSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 1.88, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCNC(C)(C)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: ZLSHESUSBQPONM-BYZAXBFFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.53, ALogP -0.32, HBA 11, HBD 5, PSA 165.37, QED 0.34
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)c1cnccc1-c1ccc(C(F)(F)F)cc1)c1cc(Cl)c(Cl)c(C(F)(F)F)c1
InChIKey: LMZDGPKOIXDSQJ-FQEVSTJZSA-N
Target: NKGD2-ULBP6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26718
Assay: Inhibition of NKG2D (unknown origin)/ULBP6 (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 564.31, ALogP 6.65, HBA 3, HBD 1, PSA 62.3, QED 0.35
Compound (SMILES): COCCN(C(=O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccc2ccc(N3CCC3)nc2c1
InChIKey: PWWMCGFSVTXPQN-IMIIHFCZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 519.56, ALogP 1.07, HBA 11, HBD 3, PSA 152.09, QED 0.32
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](C(=O)NCC2CCN(CC(F)F)CC2)[C@@H](O)[C@H]1O
InChIKey: POIOWJNVOXDPRV-QCUYGVNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 440.45, ALogP -0.27, HBA 9, HBD 4, PSA 138.76, QED 0.48
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: XQUCYEQDNBJXRA-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P20782
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 3424.9
Compound (SMILES): Nc1ccc(Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncn(C4CCCCC4)c3n2)cn1
InChIKey: FPCKHJQJUDKSEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.67, ALogP 5.19, HBA 9, HBD 3, PSA 131.06, QED 0.3
Compound (SMILES): Cc1cnc2c(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)cc(N[C@H]3CC[C@H](N)CC3)nn12
InChIKey: TZWPOSPOUNTEMU-UAPYVXQJSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in Sf9 insect cells using histone H1 and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.62, ALogP 3.25, HBA 8, HBD 3, PSA 117.65, QED 0.51
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](F)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: AUMBLLOUWYMBSQ-QCENPCRXSA-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 interaction in human Jurkat T cells cocultured with artificial antigen presenting cells assessed as increase in TCR-mediated Jurkat T cells activation by measuring increase in luciferase signal incubated for 6 hrs by Bio-Glo reagent based luciferase assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 643.11, ALogP 7.11, HBA 7, HBD 1, PSA 101.25, QED 0.2
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(-c2cn(C[S+]([O-])c3ccccc3)nn2)cc1
InChIKey: BNXCWWNDNKACGS-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3/human GST-tagged NCOR1 (397 to 503 residues) using K(Ac)382 peptide substrate preincubated for 3 hrs followed by substrate addition and measured after 30 mins by HDAC-Glo I/II chemiluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 5.27, HBA 7, HBD 2, PSA 108.89, QED 0.23
Compound (SMILES): N#Cc1cccc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: RXANXGVEULKMLY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.47, ALogP 2, HBA 7, HBD 2, PSA 116.58, QED 0.67
Compound (SMILES): Cc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3[C@H]2CC[C@@H](O)CC2)c2cc[nH]c12
InChIKey: BYZCGCXGJTYMTH-QLODZENZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: SBCMKKFTXRBACH-URWOFZDBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1850.25
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3c[nH]c4ccccc34)ncc1N(C1CCOCC1)C2=O
InChIKey: FRQVRSOKGHVPMC-QHCPKHFHSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.49, ALogP 2.75, HBA 6, HBD 1, PSA 83.58, QED 0.69
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)c3ccc(C(=O)N4CCOc5ccc(-c6ccc(N)nc6)cc5C4)c(C)c3F)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: SBCMKKFTXRBACH-URWOFZDBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in 4EBP1 phosphorylation at Thr37/46 by AlphaLISA assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 1850.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: XQUCYEQDNBJXRA-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P09690
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 3424.9
Compound (SMILES): Cc1ccc(-c2ncc3c(n2)N2CCOC[C@@]2(C)C(=O)N3[C@H]2CC[C@@H](O)CC2)c2cc[nH]c12
InChIKey: BYZCGCXGJTYMTH-QLODZENZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.54, ALogP 3.18, HBA 6, HBD 2, PSA 94.58, QED 0.63
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3c[nH]c4ccccc34)ncc1N(C1CCOCC1)C2=O
InChIKey: FRQVRSOKGHVPMC-QHCPKHFHSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.49, ALogP 2.75, HBA 6, HBD 1, PSA 83.58, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: XQUCYEQDNBJXRA-QMVCUHKSSA-N
Target: Nicotinic acetylcholine receptor alpha1/beta1/epsilon/delta (PROTEIN COMPLEX), Mus musculus
UniProt: P04756
Assay: Antagonist activity at mouse alpha1beta1deltaepsilon nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 3424.9
Compound (SMILES): C[C@H](Nc1nc(N2C(=O)OC[C@@H]2[C@@H](C)O)c2cc[nH]c2n1)c1ccccc1F
InChIKey: UZFIIEOQSMCTKS-FIXISWKDSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in Escherichia coli in presence of alpha-KG and NADPH by fluorescence based biochemical assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 385.4, ALogP 2.98, HBA 6, HBD 3, PSA 103.37, QED 0.62
Compound (SMILES): COc1cc(-c2nc(Nc3ccc(F)cc3)c3c4c(sc3n2)CCCC4)cc(OC)c1OC
InChIKey: ADBHJTCBNSFXQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 10910 nM (pChEMBL 4.960000038146973)
Descriptors: MW 465.55, ALogP 6.15, HBA 7, HBD 1, PSA 65.5, QED 0.37
Compound (SMILES): CCC1(CC)OCCc2c1[nH]c1c(CC(=O)NCc3ccc(-n4[se]c5ccccc5c4=O)cc3)cccc21
InChIKey: HAFCVVPDPOSTSD-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 572.57
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)[nH]cnc3c2)cc1)Nc1ccc(F)c(F)c1
InChIKey: PAQLCNBPWYBOJT-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin)
Measurement: IC50 = 8870 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.37, ALogP 4.51, HBA 3, HBD 3, PSA 86.88, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)NCC(=O)c2ccccc2F)c1
InChIKey: AALSSKNKPUTUOV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 307.35, ALogP 2.3, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)c(C#N)cc1F
InChIKey: VKKRJQKWKPQYLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 383.39, ALogP 4.99, HBA 6, HBD 1, PSA 105.52, QED 0.68
Compound (SMILES): COc1ccccc1/C=C1\SC(=O)N(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: AXWCTZXJOHHXQX-ATVHPVEESA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 461.52, ALogP 2.41, HBA 7, HBD 2, PSA 135.87, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cc2ccccc2o1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: KPCNQJQWSGJPJP-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 214.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 484.51, ALogP 2.17, HBA 6, HBD 3, PSA 130.4, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2cccs2)CCC(=O)CC1
InChIKey: XRJMHSFDVDJWOT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp electrophysiological recording
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.45, ALogP 3.57, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(F)cc1)c1ccccc1F
InChIKey: ZVVQCRCRLPSJEP-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 311.31, ALogP 2.13, HBA 3, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cccnc12)c1ccccc1F
InChIKey: RMNWCAVVOGDRGR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 344.37, ALogP 2.54, HBA 4, HBD 1, PSA 76.13, QED 0.72
Compound (SMILES): CC(C)c1cccc2c(Nc3ccc(N(C)C)cc3)c3ccccc3nc12
InChIKey: OSEXCUNEILSBDZ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 355.49, ALogP 6.32, HBA 3, HBD 1, PSA 28.16, QED 0.43
Compound (SMILES): CC1CCCN1c1ccn2ncc(N(C)C)c2n1
InChIKey: BZRYAJQNWLFZNU-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 245.33, ALogP 1.78, HBA 5, HBD 0, PSA 36.67, QED 0.81
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4cc(OC)c(OC)c(OC)c4)o3)cc1)CC2
InChIKey: ZQQWOTIRCZVCOD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 531.61, ALogP 5.05, HBA 9, HBD 0, PSA 88.31, QED 0.28
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nncn21
InChIKey: YTFRNQYSGNGHRK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 418.43, ALogP 2.46, HBA 6, HBD 1, PSA 96.77, QED 0.55
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4/C=C/P(=O)(O)O[C@H]3[C@H]2F)c(=O)[nH]1
InChIKey: SLZBFQHRNUDNQC-CGFRDPKMSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING R232 mutant (unknown origin) expressed in digitonin -permeabilized HEK293T cells preincubated for 30 mins followed by washout and measured after 5 hrs by Bright-glo luciferase assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 656.42, ALogP 0.25, HBA 17, HBD 5, PSA 279.96, QED 0.18
Compound (SMILES): Cc1ccsc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1
InChIKey: NENVTQZTFIQRHK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.62, ALogP 7.18, HBA 7, HBD 2, PSA 70.93, QED 0.27
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2
InChIKey: OLDJIZTUCUGOME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 25970 nM (pChEMBL 4.590000152587891)
Descriptors: MW 404.38, ALogP 3.65, HBA 6, HBD 2, PSA 95.12, QED 0.69
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccccc2)nc(-c2ncccn2)nc1OCC1CCCCN1C
InChIKey: IODCPIRKNVOXIW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 562.65, ALogP 4.4, HBA 10, HBD 1, PSA 128.66, QED 0.3
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(CCC(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: ZIKOUWNRGBKGJM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 506.45, ALogP 6.53, HBA 3, HBD 1, PSA 74.68, QED 0.36
Compound (SMILES): CCCCC(Sc1cccc(Cl)c1Cl)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: QMGGUXIFLPINGM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 441.43, ALogP 4.54, HBA 7, HBD 1, PSA 71.17, QED 0.63
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4c(F)cccc4Cl)c3c2)[nH]n1)NO
InChIKey: PNFHXTSCXQDAOI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 4.73 nM (pChEMBL 8.319999694824219)
Descriptors: MW 498.95, ALogP 4.66, HBA 6, HBD 4, PSA 124.93, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-c3nnc(-c4ccc(OC)c(OC)c4OC)o3)cc1)CC2
InChIKey: DLWOFCWIKAMQTK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 531.61, ALogP 5.05, HBA 9, HBD 0, PSA 88.31, QED 0.28
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(F)c1
InChIKey: BRYZUGLAKDFFHB-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 343.38, ALogP 3.14, HBA 3, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(N(C(=O)CCl)c3ccccc3)CC2)cc1
InChIKey: BWVZNCUGKXSBBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 435.98, ALogP 2.61, HBA 4, HBD 1, PSA 83.71, QED 0.68
Compound (SMILES): C=CC(=O)NCCCn1c(=O)c(-c2cc(OC)cc(OC)c2)cc2cnc(Nc3c(C)cccc3N3CCN(C)CC3)cc21
InChIKey: XSDLJIKKXFACML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) kinase activity
Measurement: IC50 = 20.08 nM (pChEMBL 7.699999809265137)
Descriptors: MW 596.73, ALogP 4.58, HBA 9, HBD 2, PSA 100.96, QED 0.19
Compound (SMILES): C[C@H](Nc1nccc(N2CCCC2=O)n1)c1cc(-c2ccc(Cl)cc2)no1
InChIKey: SBVFHFDLJXRCKE-LBPRGKRZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.84, ALogP 4.08, HBA 6, HBD 1, PSA 84.15, QED 0.71
Compound (SMILES): O=C(NCCCNC(=O)n1cc(F)c(=O)[nH]c1=O)c1ccc2cc[nH]c2c1
InChIKey: PYLGHNYKAOQOOX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 373.34, ALogP 0.53, HBA 5, HBD 4, PSA 128.85, QED 0.49
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C(OC(=O)c1cc(Cl)ccc1Cl)CCC2(C)C
InChIKey: GEGZVKCSHZJYOH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as inhibition of IL-1 beta secretion
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 483.35, ALogP 6.91, HBA 5, HBD 0, PSA 73.58, QED 0.29
Compound (SMILES): O=C(NCCCCCCc1ccccc1)n1cc(F)c(=O)[nH]c1=O
InChIKey: ZUVSUAMQSWTVKO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 333.36, ALogP 2.04, HBA 4, HBD 2, PSA 83.96, QED 0.76
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccco3)n21
InChIKey: HJAYVDWEOUXOAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 484.49, ALogP 3.72, HBA 7, HBD 1, PSA 109.91, QED 0.42
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)NCc3cn(Cc4ccc(Oc5ccccc5)c(O)c4)nn3)c(=O)oc2c1
InChIKey: GIMHCPSFGPHMTM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 539.59, ALogP 4.71, HBA 9, HBD 2, PSA 122.72, QED 0.24
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)ncc1Cl
InChIKey: YICAXVSOSRWAQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 537.05, ALogP 5.63, HBA 8, HBD 4, PSA 139.1, QED 0.21
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: IAWTXKPGXJFEAC-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.54, ALogP 1.69, HBA 5, HBD 3, PSA 117.26, QED 0.48
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2c(Nc3ccc(CN)cc3)ncnc2c1
InChIKey: GXLRNKPJQQYPBL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of 3H-SAM from PRMT1 (unknown origin) using biotinylated-histone H4 peptide as substrate incubated for 45 mins by SPA assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.48, ALogP 2.51, HBA 6, HBD 3, PSA 96.17, QED 0.52
Compound (SMILES): CC(C)Cn1c(C(=O)NCCCNC(=O)n2ccc(=O)[nH]c2=O)cc2cc(F)ccc21
InChIKey: OOVRBUAVVTWZIX-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 429.45, ALogP 1.66, HBA 6, HBD 3, PSA 117.99, QED 0.5
Compound (SMILES): COC(=O)c1ccc(CCCCn2cc(Cn3ccc(=O)[nH]c3=O)nn2)cc1
InChIKey: XPEDHJMADMEPKM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.41, ALogP 0.99, HBA 8, HBD 1, PSA 111.87, QED 0.46
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCn3[se]c4ccccc4c3=O)ccc2c1
InChIKey: UGFZEYLVGZVEMK-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.4
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1nnn(-c2ccccc2Cl)c1-c1cccnc1
InChIKey: MJUIFLHGYXHUGQ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of C-terminal Hexahistidine-tagged human recombinant IDH1 R132C mutant expressed in Escherichia coli BL21 (DE3) cells assessed as NADPH consumption in presence of alpha KG incubated for 1 hr by MST assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.84, ALogP 4.93, HBA 5, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)cc1
InChIKey: UJAXXAKCZPATKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.95, ALogP 6.94, HBA 4, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): CN1CCN(c2nc(N)nc(C(C)(C)Sc3ccccc3Cl)n2)CC1
InChIKey: PKIFKVPKETUQOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 378.93, ALogP 2.89, HBA 7, HBD 1, PSA 71.17, QED 0.82
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(OS(=O)(=O)F)cc3)c2cc1OCCOC
InChIKey: IXFJJNPAVOUTNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.48, ALogP 3.02, HBA 10, HBD 1, PSA 118.1, QED 0.31
Compound (SMILES): CSc1nc(-c2cccc(C)c2)nc2ccccc12
InChIKey: DHLJOUARUAPEHT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Partial agonist activity at human CAR LBD (151 to 349 residues) expressed in HepG2 cells coexpressed with pGL5-luc luciferase measured after 1 to 4 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 10568 nM (pChEMBL 4.980000019073486)
Descriptors: MW 266.37, ALogP 4.33, HBA 3, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)c(F)c2)c(C#N)cc1Cl
InChIKey: LXHITQDJUOQSFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 417.83, ALogP 5.64, HBA 6, HBD 1, PSA 105.52, QED 0.59
Compound (SMILES): C=CC[C@@H](O)[C@@H](CC(C)C)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: YKOJADCHQLDCCK-OAGGEKHMSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 280.36, ALogP 2.73, HBA 4, HBD 4, PSA 80.92, QED 0.58
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NC[C@@H]3CN[C@@H](c4ccccc4)C3)nc2n1
InChIKey: RZNLHKIZYUAZEQ-DZGCQCFKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.51, ALogP 4.68, HBA 7, HBD 3, PSA 91.41, QED 0.38
Compound (SMILES): Cc1ccc(NC2CCN(CCc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: OJMWMNBVLAUFIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.52, ALogP 2.76, HBA 4, HBD 2, PSA 75.43, QED 0.82
Compound (SMILES): CN1C(=O)C(C(=O)Nc2ncn(Cc3ccccc3)n2)CCc2ccccc21
InChIKey: OPNAWNJZRJOUFH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.43, ALogP 2.49, HBA 5, HBD 1, PSA 80.12, QED 0.71
Compound (SMILES): Cc1ccc2c(Nc3ccc(N(C)C)cc3)c3ccccc3nc2c1C
InChIKey: RHIOUOVANLTAHG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 341.46, ALogP 5.81, HBA 3, HBD 1, PSA 28.16, QED 0.48
Compound (SMILES): CC(C)C[C@H]([C@H](O)C[C@H](O)C#C[C@@H](C)C[C@H](C)C[C@@H](C)COCc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: UIORGDFBMQIBGF-ZAHLDMNLSA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 540.74, ALogP 5.81, HBA 6, HBD 5, PSA 110.38, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc3c(Cl)ncnc32)cc1
InChIKey: DOXPMOKGKQFETN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 303.71, ALogP 1.65, HBA 6, HBD 2, PSA 92.93, QED 0.44
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3ccsc3)n21
InChIKey: NBXWCYBYNYNOPL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500.56, ALogP 4.19, HBA 7, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): Cc1ccc2c(Nc3ccc(N(C)C)cc3)c3cccc(C)c3nc2c1C
InChIKey: DZUQMPTVWLSYCB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 355.49, ALogP 6.12, HBA 3, HBD 1, PSA 28.16, QED 0.45
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: PJRBNNKAYRHMNT-BHLMYSNQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 cells at 10 uM incubated for 1 hr
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 480.44, ALogP 4.16, HBA 7, HBD 3, PSA 96.09, QED 0.42
Compound (SMILES): CNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccsc2)CC1
InChIKey: FAIXWIXMXBOZMQ-NBEIKUQISA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp electrophysiological recording
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.52, ALogP 3.72, HBA 5, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4ccccc4)c3c2)[nH]n1)NO
InChIKey: OHUJWVADTAZIJO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 446.51, ALogP 3.87, HBA 6, HBD 4, PSA 124.93, QED 0.17
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1CCCC(C(=O)N/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)C1
InChIKey: ZBAMUTVMQUIZEU-YLHCSOALSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 205.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 606.68, ALogP 2.58, HBA 7, HBD 3, PSA 154.27, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
InChIKey: LWFSEIAZYYPLOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 359.5, ALogP 2.45, HBA 4, HBD 2, PSA 75.43, QED 0.83
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(CO)n21
InChIKey: HZTIBIFJTOSWGI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 448.46, ALogP 1.95, HBA 7, HBD 2, PSA 117, QED 0.49
Compound (SMILES): Nc1nccc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc12
InChIKey: VQIYWLSRRDXYEC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 332.32, ALogP 3.14, HBA 6, HBD 1, PSA 95.42, QED 0.34
Compound (SMILES): Cc1ncc(-c2cc3c(Nc4ccc5scnc5c4)ncnc3cc2Cl)n1C
InChIKey: VTGKKWYPJZKZBB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.9, ALogP 5.35, HBA 7, HBD 1, PSA 68.52, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: XLZQYKFQFDRYCG-ACOOPHAKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 498.53, ALogP 1.79, HBA 5, HBD 3, PSA 117.26, QED 0.43
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)/C=C\I)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: RBETXKGAHZUENO-QISQDMQSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 587.46, ALogP 6.65, HBA 3, HBD 1, PSA 62.3, QED 0.19
Compound (SMILES): C[C@H](Nc1nccc(N2CCCC2=O)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIKey: VAXFUADQFIKHSJ-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 384.83, ALogP 3.48, HBA 7, HBD 1, PSA 97.04, QED 0.72
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC1CCCN(C)C1
InChIKey: VSPIPCOBRUYXRT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 618.76, ALogP 5.55, HBA 10, HBD 1, PSA 128.66, QED 0.24
Compound (SMILES): CCC(Oc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCNCC2)n1
InChIKey: ZOKINXRHQSSKMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.28, ALogP 2.7, HBA 7, HBD 2, PSA 89.19, QED 0.82
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(CCCNC(=O)n2cc(F)c(=O)[nH]c2=O)CC1
InChIKey: AQMFPNHJWHJZCU-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main protease (M1 to Q307 residues) expressed in Escherichia coli BL21 (DE3) cells using LGSAVLQ-Rh110-dP as peptide substrate preincubated for 1 hr followed by substrate addition and measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.45, ALogP 1.49, HBA 5, HBD 2, PSA 104.27, QED 0.7
Compound (SMILES): Fc1ccc(Cn2cc(CNC34CC5CC(CC(C5)C3)C4)nn2)cc1
InChIKey: YPCKFNLAAZDEKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 340.45, ALogP 3.52, HBA 4, HBD 1, PSA 42.74, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(N3C(=O)CSC3c3ccc(C)cc3)cc2)cc1
InChIKey: OANAICBWUVSGKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 432.55, ALogP 5.1, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CCC(Sc1cc(Cl)ccc1Cl)c1nc(N)nc(N2CCNCC2)n1
InChIKey: KZTCHAWFZGJFCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor expressed in HEK293 cells assessed as inhibition constant incubated for 1 hr radioligand binding assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.35, ALogP 3.41, HBA 7, HBD 2, PSA 79.96, QED 0.75
Compound (SMILES): Clc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1-c1cccs1
InChIKey: HXBZZVFTOOPOMS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.91, ALogP 6.37, HBA 6, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(C(=O)NO)cn3)c2n1
InChIKey: ZTKNNRIAYWZHOD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.71, ALogP 0.62, HBA 8, HBD 3, PSA 131.84, QED 0.37
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NC3CCNC4(CCC4)C3)nc2n1
InChIKey: OGJORJNQHHXWSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.48, ALogP 4, HBA 7, HBD 3, PSA 91.41, QED 0.57
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(OC(C)(C)C(=O)O)c(F)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: RWTLEIDQOXDSLB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.47, ALogP 6.89, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CC(C)(F)c1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1cc2c3c(cccc31)/C(=C/C(=O)O)CC2
InChIKey: CMCZRYFJDIMNAM-ACCUITESSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human wild type IDH1 R132C mutant expressed in Escherichia coli BL21 (DE3) cells incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 513.35, ALogP 6.91, HBA 5, HBD 1, PSA 85.33, QED 0.3