lovingscience/chembl-v37-raw-activities huggingface dataset:
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 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): 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 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 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 = 107.15 nM (pChEMBL 6.96999979019165)
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 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 by patch clamp electrophysiology
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1248.22
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc(C(=O)O)cc3)nc(NCc3ccc(F)cc3)c12
InChIKey: UDEKAABLNUBAJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 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): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: YBFXTDIFECEJSD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
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 C-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 668.54, ALogP 3.73, HBA 12, HBD 4, PSA 189.94, QED 0.15
Compound (SMILES): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of PDE6C (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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 315.81, ALogP 3.08, HBA 4, HBD 2, PSA 58.53, QED 0.76
Compound (SMILES): N#Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LLQLNAJIXQGXFP-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1epsilon transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K8 tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): Cc1cc(Oc2cnn(C)c2)cc(C(=O)Nc2ccc(F)cn2)n1
InChIKey: QIQKVYAGJPEHBO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 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): 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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 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: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 protein (unknown origin) by surface plasmon resonance (SPR) analysis
Measurement: Kd = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 394.58, ALogP 5.51, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Reversible inhibition of human CYP2C19-mediated S-mephenytoin-4'-hydroxylation in human liver microsomes using S-mephenytoin as substrate in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 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 FM6b ligand by HitHunter assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 802.82, ALogP 8.08, HBA 7, HBD 3, PSA 126.7, QED 0.1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Displacement of [3H]LPA from human LPA1 receptor overexpressed in CHO cell membrane assessed as inhibition constant incubated for 90 min by competitive radioligand binding assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone 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): 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 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 by patch clamp electrophysiology
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
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 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 1248.22
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc(C(=O)O)cc3)nc(NCc3ccc(F)cc3)c12
InChIKey: UDEKAABLNUBAJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 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): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (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): Cn1cc(-c2c(Cl)cnc3[nH]c(C4CCNCC4)cc23)cn1
InChIKey: HXJZLLNYPHBNSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (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): N#Cc1ccn2c(-c3ccncc3)c(-c3ccc(F)cc3)nc2c1
InChIKey: LLQLNAJIXQGXFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Reversible inhibition of human CYP2D6-mediated dextromethorphan-O-demethylation in human liver microsomes using dextromethorphan as substrate in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 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 GAT211 ligand by HitHunter assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 802.82, ALogP 8.08, HBA 7, HBD 3, PSA 126.7, QED 0.1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in HEK293 cells assessed as beta-arrestin2 effector recruitment incubated for 10 mins by BRET assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
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: Terminal nucleotidyltransferase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NDF8
Assay: Inhibition of recombinant human PAPD5 (186 to 518 residues) using 5'-GCC UUU CAU CUC UAA CUG CGA AAA AAA AAA as substrate incubated for 3 hrs in presence of ATP by Kinase Glo Luminescent assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.41, ALogP 3.68, HBA 6, HBD 2, PSA 105.92, QED 0.65
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: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
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 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 1248.22
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc(C(=O)O)cc3)nc(NCc3ccc(F)cc3)c12
InChIKey: UDEKAABLNUBAJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 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): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A (unknown origin) using 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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (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): Cn1nc2c(=O)n(C3CC3)cnc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: AYPNKXCMMPXJPL-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by whole-cell patch-clamp assay
Measurement: EC50 ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of human CYP3A4-mediated midazolam-1'-hydroxylation in human liver microsomes using midazolam as substrate in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in HEK293 cells assessed as Galpha12 effector recruitment incubated for 10 mins by BRET assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
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: Terminal nucleotidyltransferase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XG87
Assay: Inhibition of recombinant human PAPD7 (186 to 518 residues) using 5'-GCC UUU CAU CUC UAA CUG CGA AAA AAA AAA as substrate incubated for 3 hrs in presence of ATP by Kinase Glo Luminescent assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.41, ALogP 3.68, HBA 6, HBD 2, PSA 105.92, QED 0.65
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
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: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to STAT3 (unknown origin) by FP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1248.22
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc(C(=O)O)cc3)nc(NCc3ccc(F)cc3)c12
InChIKey: UDEKAABLNUBAJZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by Eurofins kinase 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): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (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): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of human CYP3A4-mediated testosterone-6beta-hydroxylation in human liver microsomes using testosterone as substrate in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in HEK293 cells assessed as Galpha13 effector recruitment incubated for 10 mins by BRET assay
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 433.41, ALogP 3.68, HBA 6, HBD 2, PSA 105.92, QED 0.65
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: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
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: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Binding affinity to STAT1 (unknown origin) by FP assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1248.22
Compound (SMILES): CCc1nn(C)c2nc(-c3ccc(C(=O)O)cc3)nc(NCc3ccc(F)cc3)c12
InChIKey: UDEKAABLNUBAJZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 by Eurofins kinase assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.43, ALogP 4.04, HBA 6, HBD 2, PSA 92.93, QED 0.5
Compound (SMILES): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (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: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 315.81, ALogP 3.08, HBA 4, HBD 2, PSA 58.53, QED 0.76
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Reversible inhibition of human CYP3A5-mediated nifedipine oxidation in human liver microsomes using nifedipine as substrate in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human wild-type LPA1 receptor expressed in HEK293 cells assessed as internalization incubated for 30 mins by BRET assay
Measurement: EC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
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: Signal transducer and activator of transcription 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14765
Assay: Binding affinity to STAT4 (unknown origin) by FP assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1248.22
Compound (SMILES): O=C(NCc1cc(F)ccc1F)c1c[nH]c(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: MHIGZOWKEYONSA-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A (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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 384.5, ALogP 3.49, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of human CYP1A2-mediated phenacetin-O-dealkylation in human liver microsomes using phenacetin as substrate in presence of NADPH
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in HEK293 cells assessed as Galpha15 effector recruitment incubated for 10 mins by BRET assay
Measurement: EC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.5, ALogP 7.18, HBA 4, HBD 1, PSA 66.84, QED 0.32
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: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 (unknown origin) by FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1248.22
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Reversible inhibition of human CYP2B6-mediated bupropion hydroxylation in human liver microsomes using bupropion as substrate in presence of NADPH
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human Primary lung fibroblast cells pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Reversible inhibition of human CYP2C8-mediated amodiaquine N-dealkylation in human liver microsomes using amodiaquine as substrate in presence of NADPH
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of human CYP2C9-mediated diclofenac-4'-hydroxylation in human liver microsomes using diclofenac as substrate in presence of NADPH
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP in human hepatocyte by LC-MS analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of human OAT3 expressed in HEK293 cells using estrone-3-sulfate as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATPB1P1 in human hepatocyte by LC-MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in HEK293 cell vesicle using rosuvastatin as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATPB1P3 in human hepatocyte by LC-MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 549.42, ALogP 3.92, HBA 10, HBD 2, PSA 149.7, QED 0.27
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of human OATP1B1 expressed in HEK293 cells using rosuvastatin as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in HEK293 cell vesicles using N-methylquinidine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human OATP1B3 expressed in HEK293 cells using rosuvastatin as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells using [14C]metformin as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2 expressed in HEK293 cells using [14C]metformin as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1 expressed in HEK293 cells using [14C]metformin as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1c(F)c(F)cc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: FXLDAQFHCAENIV-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VL8
Assay: Inhibition of human MATE2K expressed in HEK293 cells using [14C]metformin as substrate preincubated for 30 mins followed by substrate addition and measured after 1 to 4 mins
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 356.3, ALogP 4.83, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CCC[C@@H](c2ccccc2)NC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: BEURTHABANCZCI-SXDGJLEOSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 466.54, ALogP 3.21, HBA 4, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H]1NCCC[C@H]1C(C)C)c1ccc(Cl)cc1
InChIKey: IYTZWSDIZIGWID-OJJQZRKESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: Q9IWW8
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 513.08, ALogP 3.39, HBA 4, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCC3CO3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: VQSDSBHDDMFLIB-FRIKZZABSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 688.86, ALogP 7.48, HBA 9, HBD 0, PSA 125.57, QED 0.16
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-MAUKXSAKSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): CC(C)CN1C(=O)[C@@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-NHWZYIIXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc(F)c(N2CCCCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: CVIXHIUSXOQNQW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 312.1 nM (pChEMBL 6.510000228881836)
Descriptors: MW 581.62, ALogP 7.15, HBA 8, HBD 0, PSA 81.85, QED 0.21
Compound (SMILES): Cc1c([C@H]2C[C@@H]2c2cc(OCc3ccccc3)c(CNC(CO)CO)cc2Cl)ccc(C#N)c1-c1ccccc1
InChIKey: RIDPNSLMOPZIQL-IHLOFXLRSA-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 (unknown origin) by HTRF assay
Measurement: IC50 = 698 nM (pChEMBL 6.159999847412109)
Descriptors: MW 553.1, ALogP 6.48, HBA 5, HBD 3, PSA 85.51, QED 0.2
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCOC(C)=O
InChIKey: HFVYJMRTKMITKE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.51, ALogP 4.3, HBA 6, HBD 1, PSA 69.68, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@H]2CC(=O)N([C@H]3C[C@@H](CCc4ccc5cccnc5n4)C3)C2=O)c(C)c1
InChIKey: XQAQQYFTSRYGCU-PMOQBDJRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 506.63, ALogP 3.37, HBA 6, HBD 1, PSA 109.33, QED 0.49
Compound (SMILES): CC1(C)NC(=O)c2ccc(-c3nc(Nc4ccc(F)c(CS(C)(=O)=O)c4)ncc3F)cc21
InChIKey: QVKRVOPXJKCOCT-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 458.49, ALogP 3.69, HBA 6, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): Cc1cc(N2CC3CCCC3C2)nc(OCC(F)(F)F)c1C(=O)NCc1ccc(F)cc1
InChIKey: LILWXICTIISYPX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 451.46, ALogP 4.64, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@H](C)N)C2
InChIKey: YVHDEPHAGMGDSM-KRWDZBQOSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.47, ALogP 4.52, HBA 2, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3cc4c(c(O)c31)[C@@H](C(C)C)C1=C(O4)C(C)(C)C(=O)C(C)(C)C1=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QASICTPAKRJCKY-KDURUIRLSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 562.7, ALogP 6.57, HBA 7, HBD 1, PSA 106.97, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)CN[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: SROHEZWPXGNULO-PRTNZNDKSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of KRAS G12D mutant/SOS1 (unknown origin) interaction by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2206.51
Compound (SMILES): CC(C)C(=O)c1c2c(c(O)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: SHMFYCDOFAMMTB-OALUTQOASA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 632.79, ALogP 7.41, HBA 8, HBD 1, PSA 124.04, QED 0.27
Compound (SMILES): O=C(O)CN1CC[C@@H](C(=O)NCCCc2ccc3c(n2)NCCC3)C1
InChIKey: LYZDZHACNOOVPJ-CQSZACIVSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 346.43, ALogP 0.9, HBA 5, HBD 3, PSA 94.56, QED 0.64
Compound (SMILES): COCCNS(=O)(=O)c1ccc(Nc2ncc(C)c(Nc3nccs3)n2)cc1
InChIKey: IYZTZXKQUXEQIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.52, ALogP 2.65, HBA 9, HBD 3, PSA 118.13, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N[C@H]1C[C@@H](CCc2ccc3cccnc3n2)C1
InChIKey: JQERKIOUFJFBAZ-KWOQKUFVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alphavbeta3 integrin-mediated human SK-MEL-2 cell adhesion to fibronectin incubated with cells for 4 hrs followed by incubation with fibronectin in humidified chamber for 1 hr followed by incubation for overnight at 37 degC by MTT assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 538.67, ALogP 3.54, HBA 7, HBD 2, PSA 127.35, QED 0.38
Compound (SMILES): CNCc1ccc(N2C[C@](C)(c3cccc(Cl)c3F)c3nc(NC4CN(C(=O)[C@@H]5C[C@@H]5F)C4)ncc3C2=O)cc1F
InChIKey: ODWNGUIFSDMWLS-BDOPKQKUSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 585.03, ALogP 4.07, HBA 6, HBD 2, PSA 90.46, QED 0.44
Compound (SMILES): Nc1ccc(OCc2ccc(F)cc2)nc1NC(=O)c1ccccc1
InChIKey: HCTZMXXYIGWRAH-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 98650 nM (pChEMBL 4.010000228881836)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): C#CC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: TZYSOLLWZSONKI-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 792.81, ALogP 6.27, HBA 9, HBD 7, PSA 236.05, QED 0.06