lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: MEFJZBDIZKLRQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 620.5, ALogP 5.97, HBA 10, HBD 2, PSA 115.14, QED 0.2
Compound (SMILES): CCc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C
InChIKey: AYSRIKMFGPMXCS-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) transfected in human HCC1569 cells assessed as reduction in CDK1 phosphorylation at Thr14 incubated for 2hrs by AlphaLISA analysis
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 337.36, ALogP 3.06, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): Cc1ccc(CN2C(=S)N(c3ccc(C(C)(C)C)cc3)C(=O)C2(C)C)cc1C
InChIKey: AEMWYIXMNCTQLF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.58, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CN(C)CC[C@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-RSAXXLAASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]-mesulergine from 5-HT2C in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC(F)CN(CCCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KNVRFNGAJAHVCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 1.29, HBA 5, HBD 1, PSA 106.54, QED 0.57
Compound (SMILES): Cc1c(C2CC2)cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: VDVGPGCRWJTFFV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) transfected in human HCC1569 cells assessed as reduction in CDK1 phosphorylation at Thr14 incubated for 2hrs by AlphaLISA analysis
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.37, ALogP 3.37, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Mus musculus
UniProt: O55028
Assay: Inhibition of mouse BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): Cc1cc(Nc2nn(C)c3ccccc23)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: AAUMCZFDKJZISD-QGZVFWFLSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 bromodomain 2 (348 to 455 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 291.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 470.58, ALogP 4.74, HBA 8, HBD 2, PSA 91.21, QED 0.44
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(-c2c(CO)cccc2C(C)C)c(OC)c1
InChIKey: UIVORBTUQRGQHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 398.59, ALogP 6.93, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2Cl)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: UQBOLKBTUZZWBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 493.96, ALogP 2.8, HBA 10, HBD 3, PSA 136.11, QED 0.37
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4ccc(F)nc4)nc3)n2)cn1
InChIKey: QWXUTYPPSZGJQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 236.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.56, ALogP 4.09, HBA 8, HBD 0, PSA 75.86, QED 0.34
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: ZVEAIVCGXWLSBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of CP55940 ligand by HitHunter assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 802.82, ALogP 8.08, HBA 7, HBD 3, PSA 126.7, QED 0.1
Compound (SMILES): COc1ccccc1C1C=C(Nc2cccc(S(N)(=O)=O)c2)C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: WULXDRYEZBYJPH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA-XII incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 338.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 514.59, ALogP 2.07, HBA 7, HBD 3, PSA 161.89, QED 0.43
Compound (SMILES): O=C(CCOCCOCCNC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIKey: DPHRHPMGWGUQNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-Scopolamine from human M5 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1236.78
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21
InChIKey: BXLAXHKTYIXLSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 366.17
Compound (SMILES): COc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: NVGMQRZLKINFEC-SAABIXHNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.52, ALogP 3.41, HBA 7, HBD 4, PSA 91.33, QED 0.59
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: VHSVUMBZCLBMNY-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor overexpressed in CHO cells pre-incubated for 1 hr followed by LPA addition by fluorescence based FLIPR calcium assay
Measurement: EC50 = 2576 nM (pChEMBL 5.590000152587891)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: KUQJZPCVPXXFKL-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 735.85, ALogP 3.89, HBA 12, HBD 4, PSA 191.75, QED 0.05
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2nnn[nH]2)c1
InChIKey: QZKNBSUUSMSRJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 245.24, ALogP 0.58, HBA 5, HBD 2, PSA 100.63, QED 0.77
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5nc(-c6ccco6)c(-c6ccco6)[nH]5)c4c3)c2)C1
InChIKey: IBNSKRQWXWVKDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 512.52, ALogP 6.38, HBA 6, HBD 2, PSA 99.77, QED 0.27
Compound (SMILES): O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1CNc1nc(-c2ccccc2)cs1
InChIKey: NZASXHWKWYTDSA-HAHDFKILSA-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 and in presence of TMPD preincubated for 5 mins followed by substrate addition and measured after 5 mins by UV visible spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.59, ALogP 6.58, HBA 6, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1C(C)C
InChIKey: SKABQIZUBRGUPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.23, HBA 5, HBD 2, PSA 72.08, QED 0.77
Compound (SMILES): COc1cc(OC(F)F)c2nc3c(n2c1)C[C@@H](C(C)(C)C)c1cc(C(=O)O)c(=O)[nH]c1-3
InChIKey: MSLFMAVVJSAXSP-GFCCVEGCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 433.41, ALogP 3.68, HBA 6, HBD 2, PSA 105.92, QED 0.65
Compound (SMILES): O=C(c1nnc(N2CC[C@H](O)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: CSKZSTYDTFRCPP-NSHDSACASA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 in human HT-29 cells preincubated for 30 mins followed by chemiluminescent probe addition and measured after 5 mins by chemiluminescence imaging assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 338.43, ALogP 0.75, HBA 7, HBD 1, PSA 78.79, QED 0.86
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2cc(NC(C)=O)ncc2Cl)[nH]1
InChIKey: UIEHLNLURCYEMJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 639.14, ALogP 6.59, HBA 7, HBD 4, PSA 140.31, QED 0.14
Compound (SMILES): CC[C@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F
InChIKey: ASUGUQWIHMTFJL-KRWDZBQOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of 3xFlag-Puro-tagged human LRRK2 G2019S mutant phosphorylation at Ser935 residue overexpressed in HEK293T cells incubated for 24 hrs by SDS-PAGE analysis
Measurement: IC50 = 336.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 392.39, ALogP 3.28, HBA 5, HBD 3, PSA 95.59, QED 0.6
Compound (SMILES): COc1cc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)ncn1
InChIKey: WEFRYSHOZUJCDJ-SHTZXODSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.5, ALogP 2.2, HBA 9, HBD 4, PSA 117.11, QED 0.58
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cccc(F)c2)cs1)NO
InChIKey: PJRWSDKEMMJVAU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 367.4, ALogP 2.68, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C#N)CC2)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WPKCOCWUBFYSKX-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 549.66, ALogP 3.02, HBA 10, HBD 2, PSA 134.4, QED 0.42
Compound (SMILES): COc1cccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)c1
InChIKey: FGVOQPFJHQNKPO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): NCCOCCOCCC(=O)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: QWEXCHRWEODXFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-Scopolamine from human M4 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 842.5, ALogP 4.68, HBA 11, HBD 3, PSA 161.76, QED 0.11
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)c2cc(C3CC3)c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cc2F)C[C@@H]1F
InChIKey: FPTQKVMDYLZDKY-JRHAIEFWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by sodium flux assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN(C)C(=O)CCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: HSTLCGZZOLWQFM-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) transfected in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 109.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 956.07, ALogP 4.93, HBA 13, HBD 2, PSA 188.82, QED 0.11
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3c(Br)cccc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YFSIMMQDICLLPC-JMPBASAESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 522.41, ALogP 2.74, HBA 7, HBD 3, PSA 133.96, QED 0.42
Compound (SMILES): COC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N3CCC(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
InChIKey: FLMMCKAIYLDKIN-PBKIRHPCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1248.22
Compound (SMILES): COC(=O)c1cccc(NC(=O)Cc2nnn[nH]2)c1
InChIKey: AKRUMYSMKQACHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 261.24, ALogP 0.17, HBA 6, HBD 2, PSA 109.86, QED 0.76
Compound (SMILES): Cc1nn(CC(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YZMDZKNUDUABHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.46, ALogP 2.92, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc(C(=O)O)cc3)nc(NCc3ccc(F)cc3)c12
InChIKey: UDEKAABLNUBAJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of recombinant human CYP2C8 by Eurofins assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 4.04, HBA 6, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): c1ccc(-c2cc(NC3CCNCC3)nc3ccccc23)cc1
InChIKey: ZUHCLNUICCOYNE-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of human NOX5
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.41, ALogP 4.07, HBA 3, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: ORTNDWZRMAFRTB-RSFKBIFASA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human Galectin-7 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 668.54, ALogP 3.73, HBA 12, HBD 4, PSA 189.94, QED 0.15
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)cs2)c1
InChIKey: GMWBWXRCKWTKAO-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 372.47, ALogP 4.04, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2F)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: VBDNQIHZODXIKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.5, ALogP 2.29, HBA 10, HBD 3, PSA 136.11, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccncc2)c(SCc2ccccc2)cc1Cl
InChIKey: MPGPHELNKHQATQ-WYMPLXKRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 460.97, ALogP 3.44, HBA 6, HBD 2, PSA 114.51, QED 0.32
Compound (SMILES): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.4, ALogP 4.68, HBA 4, HBD 2, PSA 76.24, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])C[C@H]3CCCC[C@H]32)cc1
InChIKey: XRBLQZHLWPQZRP-BIUPWONXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.5, ALogP 3.49, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C#N)CC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: QQDVVMFXQXONEJ-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 550.65, ALogP 2.41, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(-c2cccs2)n(-c2ccc(F)cc2)n1
InChIKey: ZJDRJNQPJXCINF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.43, ALogP 3.24, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): Cn1cc(-c2c(Cl)cnc3[nH]c(C4CCNCC4)cc23)cn1
InChIKey: HXJZLLNYPHBNSR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.81, ALogP 3.08, HBA 4, HBD 2, PSA 58.53, QED 0.76
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3COC3)C[C@@H]2C1
InChIKey: JRDLBUJBPDVGNQ-VBUUOAMHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 377.49, ALogP 2.89, HBA 6, HBD 0, PSA 48.11, QED 0.7
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C(C)(C)C)c1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: TZJPNZKMXJWXJQ-UEXGIBASSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 540.69, ALogP 3.76, HBA 9, HBD 2, PSA 110.61, QED 0.45
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Br)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UKGYAQDCCJPHIX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 57.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 542.42, ALogP 4.6, HBA 6, HBD 3, PSA 128.34, QED 0.33
Compound (SMILES): CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC
InChIKey: YEUBZDYIRNCXGP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human recombinant RIPK2 (1 to 317 residues) expressed in Sf21 insect cells using MBP as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 465.38, ALogP 5.42, HBA 7, HBD 1, PSA 68.74, QED 0.43
Compound (SMILES): Cc1ccc(-n2nc(C(=O)NC(C)(C)CO)cc2-c2cccs2)cc1
InChIKey: UZPKYTWDPXLLCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.46, ALogP 3.41, HBA 5, HBD 2, PSA 67.15, QED 0.74
Compound (SMILES): Cc1ccc(-c2csc(C(=O)NOCCCCCC(=O)NO)n2)cc1
InChIKey: COJPXNVWOVSPFO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.44, ALogP 2.85, HBA 6, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCCC4)n3)cs2)c1
InChIKey: FQIXSMLEFUCRAG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 452.58, ALogP 3.73, HBA 7, HBD 2, PSA 92.15, QED 0.59
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(Cc1cc(C(=O)O)c(C)o1)c1ccccc1)CO2
InChIKey: SSHMAFBWDARYST-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 433.46, ALogP 4.69, HBA 5, HBD 1, PSA 89.21, QED 0.58
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C)(N)CC4)cc3OC)n2)c2ccccc21
InChIKey: FZXGJYGIEBKARR-HPRDVNIFSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Non-competitive inhibition of LSD1/CoREST (unknown origin) using H3K4me2 as substrate incubated for 0.5 hrs by ELISA
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 511.63, ALogP 4.83, HBA 8, HBD 3, PSA 110.33, QED 0.3
Compound (SMILES): Cc1nc2c(NC(=O)C(O)CO)cccc2c(=O)[nH]1
InChIKey: CQBWWZLTWKOOEM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (1 to 583 residues) (unknown origin) incubated for 30 min in presence of NAD+ and DNA by enzymatic analysis
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 263.25, ALogP -0.48, HBA 5, HBD 4, PSA 115.31, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: FLPFZAPLXXNDKG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.38, ALogP 2.8, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): N#Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LLQLNAJIXQGXFP-UHFFFAOYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of N-terminal NLuc fused YCK2 (S37 to N345 residues) in Candida albicans transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of MN-Bodipy tracer by NanoBRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: ADMICOIRJIWXFS-QXUSSCGESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 761.08, ALogP 2.98, HBA 7, HBD 7, PSA 172.16, QED 0.09
Compound (SMILES): CCc1nc(C23CC4CC(CC(C4)C2)C3)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: HZYKAGKNCZZUQL-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of N-terminal GST fused his tagged human BRDT BD2 extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 649.81, ALogP 8.99, HBA 6, HBD 2, PSA 93.28, QED 0.18
Compound (SMILES): Cc1cc(Oc2cnn(C)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: QIQKVYAGJPEHBO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.32, ALogP 2.7, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c(C)c1
InChIKey: NRFSZWVWPFGBDP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of C-terminal FLAG-tagged recombinant full-length human HDAC2 (1 to 488 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.65, ALogP 3.02, HBA 7, HBD 3, PSA 127.76, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1Cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3CN1CC2
InChIKey: QLVMEJODLSQJTN-XMMPIXPASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by LC-MS/MS analysis
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 527.54, ALogP 5.58, HBA 5, HBD 2, PSA 72.06, QED 0.44
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: AYPNKXCMMPXJPL-OAHLLOKOSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): O=C1S/C(=C\c2c[nH]c3ccccc23)C(=O)N1CNc1nc(-c2ccccc2)cs1
InChIKey: ZMYJUSYWUVNOFR-GRSHGNNSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 23430 nM (pChEMBL 4.630000114440918)
Descriptors: MW 432.53, ALogP 5.4, HBA 6, HBD 2, PSA 78.09, QED 0.41
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)C5CC(N6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)C5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: BEOIMIQULNNJMV-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1008.14
Compound (SMILES): C=CC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: MEFJZBDIZKLRQL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 V550L mutant (unknown origin) by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 620.5, ALogP 5.97, HBA 10, HBD 2, PSA 115.14, QED 0.2
Compound (SMILES): Cc1ccc(CN2C(=S)N(c3ccc(C(C)(C)C)cc3)C(=O)C2(C)C)cc1C
InChIKey: AEMWYIXMNCTQLF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.58, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CN(C)CC[C@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-RSAXXLAASA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]-prazosin from adrenergic alpha-1 receptor in rat cerebral cortex incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 987.8 nM (pChEMBL 6)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC(F)CN(CCCN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: KNVRFNGAJAHVCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.36, ALogP 1.29, HBA 5, HBD 1, PSA 106.54, QED 0.57
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00972
Assay: Inhibition of rat BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): Cc1cc(Nc2nn(C)c3ccccc23)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: AAUMCZFDKJZISD-QGZVFWFLSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of EP300 (1039 to 1161 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.58, ALogP 4.74, HBA 8, HBD 2, PSA 91.21, QED 0.44
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: ZVEAIVCGXWLSBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of CP55940 ligand by HitHunter assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 802.82, ALogP 8.08, HBA 7, HBD 3, PSA 126.7, QED 0.1
Compound (SMILES): O=C(CCOCCOCCNC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIKey: DPHRHPMGWGUQNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human M2 receptor expressed in HEK293T cell assessed as inhibition of carbachol-induced activity preincubated for 20 mins followed by carbachol induction and measured after 15 mins by BRET assay
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1236.78
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)c3cnc(C(F)(F)F)nc3)cn2)nnn1C)c1cc(F)cnc1F
InChIKey: VHSVUMBZCLBMNY-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 receptor overexpressed in CHO cells pre-incubated for 1 hr followed by LPA addition by fluorescence based FLIPR calcium assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): O=C1S/C(=C\c2ccc(-c3ccccc3)cc2)C(=O)N1CNc1nc(-c2ccccc2)cs1
InChIKey: NZASXHWKWYTDSA-HAHDFKILSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using linoleic acid as substrate incubated for 5 mins followed by substrate addition
Measurement: IC50 = 34490 nM (pChEMBL 4.460000038146973)
Descriptors: MW 469.59, ALogP 6.58, HBA 6, HBD 1, PSA 62.3, QED 0.32
Compound (SMILES): COc1cc(OC(F)F)c2nc3c(n2c1)C[C@@H](C(C)(C)C)c1cc(C(=O)O)c(=O)[nH]c1-3
InChIKey: MSLFMAVVJSAXSP-GFCCVEGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.41, ALogP 3.68, HBA 6, HBD 2, PSA 105.92, QED 0.65
Compound (SMILES): NCCOCCOCCC(=O)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: QWEXCHRWEODXFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-Scopolamine from human M5 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 842.5, ALogP 4.68, HBA 11, HBD 3, PSA 161.76, QED 0.11
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)c2cc(C3CC3)c(OCC3CCN(Cc4c(Cl)cccc4Cl)CC3)cc2F)C[C@@H]1F
InChIKey: FPTQKVMDYLZDKY-JRHAIEFWSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human Nav1.1 by patch clamp electrophysiology
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN(C)C(=O)CCCCN4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: HSTLCGZZOLWQFM-UHFFFAOYSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET in human TPC1 cells assessed as reduction in phospho-RET level by AlphaLISA analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 956.07, ALogP 4.93, HBA 13, HBD 2, PSA 188.82, QED 0.11
Compound (SMILES): COC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N3CCC(CCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C1
InChIKey: FLMMCKAIYLDKIN-PBKIRHPCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1248.22
Compound (SMILES): Cc1nn(CC(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YZMDZKNUDUABHY-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 453.46, ALogP 2.92, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc(C(=O)O)cc3)nc(NCc3ccc(F)cc3)c12
InChIKey: UDEKAABLNUBAJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant human CYP2C9 by Eurofins assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.43, ALogP 4.04, HBA 6, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): c1ccc(-c2cc(NC3CCNCC3)nc3ccccc23)cc1
InChIKey: ZUHCLNUICCOYNE-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 by cell based assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 303.41, ALogP 4.07, HBA 3, HBD 2, PSA 36.95, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.52, ALogP 1.93, HBA 7, HBD 2, PSA 95.39, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: ORTNDWZRMAFRTB-RSFKBIFASA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 668.54, ALogP 3.73, HBA 12, HBD 4, PSA 189.94, QED 0.15
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2F)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: VBDNQIHZODXIKQ-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.5, ALogP 2.29, HBA 10, HBD 3, PSA 136.11, QED 0.38
Compound (SMILES): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.4, ALogP 4.68, HBA 4, HBD 2, PSA 76.24, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])C[C@H]3CCCC[C@H]32)cc1
InChIKey: XRBLQZHLWPQZRP-BIUPWONXSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 384.5, ALogP 3.49, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): Cn1cc(-c2c(Cl)cnc3[nH]c(C4CCNCC4)cc23)cn1
InChIKey: HXJZLLNYPHBNSR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.81, ALogP 3.08, HBA 4, HBD 2, PSA 58.53, QED 0.76
Compound (SMILES): CCN(CC)CCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OC
InChIKey: YEUBZDYIRNCXGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using PGT as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.38, ALogP 5.42, HBA 7, HBD 1, PSA 68.74, QED 0.43
Compound (SMILES): N#Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LLQLNAJIXQGXFP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCO)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: ADMICOIRJIWXFS-QXUSSCGESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 761.08, ALogP 2.98, HBA 7, HBD 7, PSA 172.16, QED 0.09
Compound (SMILES): Cc1cc(Oc2cnn(C)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: QIQKVYAGJPEHBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.32, ALogP 2.7, HBA 6, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC2CCCCC2)CC2CCN(c3ncc(C(=O)NO)cn3)CC2)c(C)c1
InChIKey: NRFSZWVWPFGBDP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length C-terminal his-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.65, ALogP 3.02, HBA 7, HBD 3, PSA 127.76, QED 0.36
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: AYPNKXCMMPXJPL-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): Cc1ccc(CN2C(=S)N(c3ccc(C(C)(C)C)cc3)C(=O)C2(C)C)cc1C
InChIKey: AEMWYIXMNCTQLF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.58, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): CN(C)CC[C@H](Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-RSAXXLAASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by whole-cell patch clamp method
Measurement: IC50 = 907.2 nM (pChEMBL 6.039999961853027)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of human OAT1 expressed in HEK293 cells using p-aminohippuric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: ZVEAIVCGXWLSBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of FM6b ligand by HitHunter assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 802.82, ALogP 8.08, HBA 7, HBD 3, PSA 126.7, QED 0.1
Compound (SMILES): O=C(CCOCCOCCNC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIKey: DPHRHPMGWGUQNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to N-terminal human M2 receptor expressed in HEK293T cell assessed as dissociation constant pretreated for 5 mins in presence of atropine by BRET assay
Measurement: Kd = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1236.78