lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: UHWNJFZTYJNBAN-HYXXSBGTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex by 19F NMR assay
Measurement: IC50 = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 1080.75
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
InChIKey: GFNCBUDQFXZVNN-SVFBPWRDSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 20 degC by surface plasmon resonance assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.64, ALogP 2.73, HBA 6, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C
InChIKey: UHWNJFZTYJNBAN-HYXXSBGTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex assessed as inhibition constant by 19F NMR assay
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1080.75
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: PTAMRJLIOCHJMQ-PYNGZGNASA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex by 19F NMR assay
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1002.66
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: PTAMRJLIOCHJMQ-PYNGZGNASA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of (2S,4R)-N-(4-bromobenzyl)-4-hydroxy-1-(3,3,3-trifluoropropanoyl)pyrrolidine-2-carboxamide from VBC E3 ligase (unknown origin) binary complex assessed as inhibition constant by 19F NMR assay
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1002.66
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
InChIKey: NDVQUNZCNAMROD-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VBC (unknown origin) by fluorescence polarization assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 523.66, ALogP 2.53, HBA 7, HBD 3, PSA 135.42, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
InChIKey: NDVQUNZCNAMROD-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)/elongin C (unknown origin)/elongin B (unknown origin) by isothermal titration calorimetry-based assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 523.66, ALogP 2.53, HBA 7, HBD 3, PSA 135.42, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
InChIKey: NDVQUNZCNAMROD-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 10 degC by surface plasmon resonance assay
Measurement: Kd = 99 nM (pChEMBL 7)
Descriptors: MW 523.66, ALogP 2.53, HBA 7, HBD 3, PSA 135.42, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1
InChIKey: NDVQUNZCNAMROD-RZUBCFFCSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VBC (unknown origin) at 50 uM at 20 degC by surface plasmon resonance assay
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 523.66, ALogP 2.53, HBA 7, HBD 3, PSA 135.42, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)C)cc1
InChIKey: BVZVRIHXPPJLEK-RPBINQBJSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1079.17
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)cc1
InChIKey: SKNABLAZUJHUQD-XPNGYUDYSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1051.12
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: QMGHHBHPDDAGGO-JTTRWUFTSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1093.2
Compound (SMILES): CCC[C@H](NC(=O)COCCCOCCCCOCCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1
InChIKey: RMEVTEIDHGHTFH-AFCPVBLQSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1079.17
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CNC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(Br)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)cc1
InChIKey: RHMRGNADRCTXDD-QHIUNZLJSA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1037.09
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(C4CC4)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: BBLUCKCGFGRHBM-PNADFZFASA-N
Target: von Hippel-Lindau disease tumor suppressor/Elongin-C/Elongin-B/HIF1A (PROTEIN COMPLEX), Homo sapiens
UniProt: P40337
Assay: Inhibition of His-tagged VHL/elongin B/elongin C (unknown origin) interaction with HIF1alpha preincubated for 10 mins followed by fluorescin labelled HIF1alpha peptide addition measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1054.37
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: SWSVRGSYGSTMFG-RTBURBONSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 473.53, ALogP 3.27, HBA 6, HBD 4, PSA 149.18, QED 0.11
Compound (SMILES): COC(=O)c1ccc2nc(-c3ccc4nccn4c3)c(NCCc3ccc(OC)c(OC)c3)n2c1
InChIKey: DGZPXSIXYDDTDO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 15730 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.52, ALogP 4.11, HBA 9, HBD 1, PSA 91.39, QED 0.34
Compound (SMILES): CCN(C)CCOc1cc(COc2ccccc2)on1.Cl
InChIKey: BGLDUFUNZDZOQN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 276.34, ALogP 2.58, HBA 5, HBD 0, PSA 47.73, QED 0.74
Compound (SMILES): O=Cc1ccc(N2CCCC2)cc1
InChIKey: DATXHLPRESKQJK-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 268.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 175.23, ALogP 2.1, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4ccccc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: KSEMOESNHRVXBX-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 510.94, ALogP 6.09, HBA 4, HBD 4, PSA 124.18, QED 0.22
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1
InChIKey: PCUXKQWNNJHBAT-RUCARUNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.54, ALogP 5.66, HBA 5, HBD 2, PSA 91.34, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(-c4nn5cccc5c(=O)[nH]4)c3C)CC2)cc1
InChIKey: BGCWJAITOXHPEG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.54, ALogP 0.67, HBA 9, HBD 1, PSA 134.9, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nccs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KOGKNSJEIOWWOC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.46, ALogP 0.94, HBA 9, HBD 1, PSA 104.42, QED 0.54
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(S(C)(=O)=O)CC4)cc3n2)cc1Cl
InChIKey: PAMKURBUURHXSH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 450.95, ALogP 2.75, HBA 7, HBD 0, PSA 76.38, QED 0.59
Compound (SMILES): Cc1cc(OC2CCOCC2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: NGCCPEMKGLMVQV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 333.41, ALogP 2.97, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: FYEBORDDBAZHAC-WVQZWIELSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 2297.75
Compound (SMILES): C=CC(=O)N1CCN(c2ncnc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1
InChIKey: WPNUWRIXRDAFFF-IAGOWNOFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.53, ALogP 3.01, HBA 5, HBD 1, PSA 78.01, QED 0.66
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2C
InChIKey: JIMNTRAMGJADCH-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.56, ALogP 5.31, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCCC(F)(F)F)c3cc(CNC(=O)c4c[nH]cn4)ccc23)c1
InChIKey: ZPZHCGOXBUEUSM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.54, ALogP 4.94, HBA 4, HBD 3, PSA 88.73, QED 0.31
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@H](C(=O)N4CCN(C)CC4)CC3)cc(C)c2n1
InChIKey: DVIKUFQKIFLRBK-CEMLEFRQSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 568.69, ALogP 6.07, HBA 6, HBD 2, PSA 87.38, QED 0.36
Compound (SMILES): Cc1cc(Br)c(-n2c(C)ccc2C)c(C(=O)O)c1
InChIKey: TWPIJRHHKDBEJW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 308.18, ALogP 3.86, HBA 2, HBD 1, PSA 42.23, QED 0.92
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ncc(=O)n(-c5cccc(N)c5)c4n3)cc2)CC1
InChIKey: CTMSZJAPKQNBJR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 428.5, ALogP 2.25, HBA 9, HBD 2, PSA 105.2, QED 0.48
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1coc(-c2ccccc2)n1
InChIKey: GUEDWOSLTCIWFA-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.53, ALogP 4.34, HBA 8, HBD 2, PSA 121.09, QED 0.37
Compound (SMILES): COC(=O)C(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: RRSMFGFPCJAXDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 323.36, ALogP 2.45, HBA 7, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): CNC(=O)c1cnc(Nc2cc(C)c(F)cn2)cc1Nc1cccc(-c2ccnn2C)c1OC
InChIKey: IUYHVIMWHBTZRJ-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT phosphorylation by luciferase reporter assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.5, ALogP 4.18, HBA 8, HBD 3, PSA 105.99, QED 0.38
Compound (SMILES): N#C/C(C(=O)Nc1nccs1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: XUGMPWASVMSZDW-YFHOEESVSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 347.31, ALogP 1.29, HBA 9, HBD 4, PSA 175.4, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: WGMCOLDOIUUOPK-VDSBVLJFSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1871.15
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: MXTIPVDWQWINQL-YZSLYTGGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1628.82
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(=O)(=O)CCN(C)C)C2)n1
InChIKey: KIWFGPGYSRGNNW-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 581.65, ALogP 1.01, HBA 12, HBD 0, PSA 122.05, QED 0.34
Compound (SMILES): COc1cc(Nc2ncnc3cc(-c4ccc(Br)cc4)sc23)cc(OC)c1OC
InChIKey: IQDVEUGSFIUJKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by bioluminescent ADP-glo kinase assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 472.36, ALogP 5.89, HBA 7, HBD 1, PSA 65.5, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)Cc4cc(NCC5CCCCC5)c[nH]4)cc32)CC1
InChIKey: WDUBNUNEDGNSAQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 660.91, ALogP 5.72, HBA 6, HBD 4, PSA 125.25, QED 0.15
Compound (SMILES): O=C(O)c1ccnc(-c2nc3c(c(=O)[nH]2)CCC3)c1
InChIKey: UOWBPQSURPDJHA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.25, ALogP 1.02, HBA 4, HBD 2, PSA 95.94, QED 0.84
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(=O)Nc4ccccc4)ccc3s1)CCNC2
InChIKey: HPBSXLQDLQMSIT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 519.7, ALogP 5.25, HBA 7, HBD 4, PSA 95.15, QED 0.26
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCCc2cn(Cc3ccc(Br)cc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: WMALGIQQQRPMBN-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.5, ALogP 2.48, HBA 7, HBD 3, PSA 124.16, QED 0.4
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)cc2)cncc1-c1ccc(N2CCNCC2)cc1
InChIKey: IGTBPCFNGGLIBQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 3.23, HBA 4, HBD 2, PSA 71.25, QED 0.74
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: XASNFRYFNJAIQT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 633.79, ALogP 4.22, HBA 10, HBD 3, PSA 132.39, QED 0.13
Compound (SMILES): O=C1NCc2ccccc2[C@@H]2OC(c3ccccc3)=C[C@]12Cc1ccccc1
InChIKey: SRYCMXMCXJBJLG-ZCYQVOJMSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 11340 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.45, ALogP 4.66, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: IUZRUBNUYDSUAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.54, ALogP 4.11, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CC1=NC(c2cn(S(=O)(=O)c3ccc(Cl)cc3)c3ccccc23)CN1
InChIKey: DOOOIYCCISMYLF-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 (E23 to H252 residues) using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 373.87, ALogP 3.59, HBA 5, HBD 1, PSA 63.46, QED 0.76
Compound (SMILES): COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccc(C)cc3)cc2)c1
InChIKey: YXBJMDMSTRMFRE-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63001
Assay: Inhibition of Rac1 in mouse NIH/3T3 cells assessed as reduction in Rac activator-stimulated membrane ruffling
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 486.62, ALogP 4.93, HBA 6, HBD 2, PSA 93.73, QED 0.39
Compound (SMILES): CS(=O)(=O)C[C@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: RINQMJSFPWHRTD-CYBMUJFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 420.42, ALogP 1.61, HBA 6, HBD 1, PSA 102.01, QED 0.81
Compound (SMILES): CCC(=O)Nc1cccc(-c2cc(=O)n3nc(C(F)(F)F)c(-c4ccc(Cl)cc4)c3[nH]2)c1
InChIKey: YUECYIUXCDYCIY-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.84, ALogP 5.38, HBA 4, HBD 2, PSA 79.26, QED 0.43
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(C(C)C)cc2)CC1
InChIKey: SBESRVAXUUCMBF-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human microsomal MAOA expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 73638.2 nM (pChEMBL 4.130000114440918)
Descriptors: MW 267.42, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(CCSC(=S)NCc1cccnc1)c1cn(-c2ccccc2)c2ncccc12
InChIKey: CPQVFNFTFKFEQS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human recombinant His-tagged PKM2 expressed in Escherichia coli using PEP as substrate measured at 30 sec between 3 and 6 mins in presence of ADP/NADP by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.57, ALogP 4.8, HBA 6, HBD 1, PSA 59.81, QED 0.33
Compound (SMILES): OCCC1c2ccccc2-c2cnsc21
InChIKey: AMYBCEDNAAWFOH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 217.29, ALogP 2.64, HBA 3, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): CN(C)CCN(C)C(=O)CN(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: QZEKSYWTWATEGT-WGSAOQKQSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.68, ALogP 4.02, HBA 5, HBD 1, PSA 81.16, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WWHQKFCZODSVFR-FIFKVRBUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1772.05
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1
InChIKey: JRDTXRHGKMIAOI-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 using poly(rA)/oligo(dT)16 as template/primer measured after 40 mins by pico-green based spectrofluorometric analysis
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 540.67, ALogP 6.22, HBA 8, HBD 1, PSA 103.61, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DWCHYMBHMUMZSQ-VUOADNOVSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 3744.26
Compound (SMILES): OCCN(Cc1ccccc1)Cc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: NHDAPAOWDKLOMH-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.53, ALogP 4.52, HBA 4, HBD 2, PSA 61.38, QED 0.56
Compound (SMILES): COc1ccc(-c2noc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)n2)cc1OC
InChIKey: CVSJMGJYIXRPBG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 433.35, ALogP 3.9, HBA 9, HBD 0, PSA 97.32, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FIIAEWHLKYMXHR-DKQBRMHGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 1771.08
Compound (SMILES): CCCCCCCCn1cc(O)c(=O)cc1COC(=O)[C@@H](N)Cc1ccccc1
InChIKey: JUJVDFMQIMUPNG-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in monophenolase activity
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.52, ALogP 3.53, HBA 6, HBD 2, PSA 94.55, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: DDTNEOHWZVZFSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 407.5, ALogP 3.08, HBA 5, HBD 2, PSA 102.15, QED 0.69
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCC4CC4)cc3)n(C)c2c1
InChIKey: VSXIRDSXXVAFNF-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 2105 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.02, ALogP 4.36, HBA 6, HBD 1, PSA 94.47, QED 0.46
Compound (SMILES): CC(=O)N1CCC(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)CC1
InChIKey: ZNWRHEIGNLQMML-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 432.53, ALogP 3.08, HBA 6, HBD 2, PSA 106.14, QED 0.66
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N3CCN(C)CC3)c2)c2cc[nH]c2c1=O
InChIKey: CMTGUEFAXALUTH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.49, ALogP 2.96, HBA 4, HBD 1, PSA 61.34, QED 0.68
Compound (SMILES): N=C1NC(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S1
InChIKey: VGCYMHSDDYOPIT-KPKJPENVSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.32, ALogP 2.78, HBA 5, HBD 3, PSA 103.39, QED 0.76
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccncc3)cc2)CC1
InChIKey: YMJCJOSTNRHERU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 430.51, ALogP 3.75, HBA 7, HBD 2, PSA 106.26, QED 0.55
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3ccc(I)cc3)ccc12
InChIKey: ALPSQXQMDVPETK-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse slc26a3 expressed in FRT cells co-expressing EYFP-H148Q/I152L/F46L assessed as reduction in protein-mediated chloride/iodide exchange preincubated for 10 mins followed by NaI-substituted PBS addition and measured by YFP-based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.26, ALogP 4.22, HBA 4, HBD 1, PSA 76.74, QED 0.45
Compound (SMILES): CNC(=O)Nc1ccc(-c2ncc3c(n2)N2CCOCC2C(=O)N3CC2CC2)cc1
InChIKey: NHLNPZZTMQBPOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR measured after 30 mins in presence of ATP by Lanthascreen TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 408.46, ALogP 1.86, HBA 6, HBD 2, PSA 99.69, QED 0.8
Compound (SMILES): CO[C@@H](CC/C=C\CCCCC(=O)CCCCCCC(=O)CC/C=C\CCCCCCO)C(=O)NCCc1ccc(O)cc1
InChIKey: CQUVIJBVSNICJF-XWOFKJQKSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP-1 (unknown origin) expressed in mouse JB6 Cl41 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 613.88, ALogP 7.72, HBA 6, HBD 3, PSA 112.93, QED 0.06
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WFOQDQGIXZBIJD-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.84, ALogP 5.97, HBA 4, HBD 1, PSA 72.2, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: PLKZDTSDJFLVPM-MTKDSEFLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1714.9
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)CC1
InChIKey: HGEJRVJSNBMAAC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.5, ALogP 2.02, HBA 6, HBD 1, PSA 87.12, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(C(C)(C)C)cc1
InChIKey: VUVWSNUZVPGUER-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of biotinylated BRC4 peptide binding to His-tagged human RAD51 expressed in Escherichia coli Rosetta(DE3) pLysS cells assessed as BRC4-RAD51 protein -protein interaction by competitive ELISA
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 498.03, ALogP 6.84, HBA 3, HBD 1, PSA 65.53, QED 0.34
Compound (SMILES): O=C(Nc1ccc(SCc2nc3ccccc3s2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: WIFDASRMFUPXRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 460.41, ALogP 7.54, HBA 4, HBD 2, PSA 54.02, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2
InChIKey: IGUVXZJTABPJJG-AURSKEAHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes by two electrode voltage-clamp assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1601.88
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3cc(=O)n(O)c(=O)[nH]3)cc2)cc1
InChIKey: ZAFVVWAFOUEVRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 338.32, ALogP 1.68, HBA 6, HBD 2, PSA 101.39, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QNPWKYZBGXJJRZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.41, ALogP 1.23, HBA 7, HBD 1, PSA 91.53, QED 0.67
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1
InChIKey: PVIFYSUWLTVVKK-MDWZMJQESA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 368.46, ALogP 3.48, HBA 4, HBD 0, PSA 78.24, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: JIEZWMPLHDOBRB-CZIIWETQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 4274 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1737.05
Compound (SMILES): COC(=O)c1cccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIKey: YRJCKWIZYQNKHV-LHHJGKSTSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.47, ALogP 4.08, HBA 7, HBD 1, PSA 132.68, QED 0.17
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5cccc(O)c5)cc4)CC3)cc2)O1
InChIKey: BHQZXBHEQADRKL-HKFHRXRESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 634.56, ALogP 6.95, HBA 7, HBD 2, PSA 83.5, QED 0.22
Compound (SMILES): Cc1cc(-c2cnn(CCC(=O)N3CCc4ccccc4C3)c2)[nH]c(=O)n1
InChIKey: SJDLCRKHLLJPET-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.42, ALogP 1.92, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): CC1(C)CCCN1CCC(=O)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: CXIDVMOLCUSQHW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 441.63, ALogP 4.27, HBA 7, HBD 2, PSA 70.15, QED 0.62
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RUSIMNXVAXTEOC-HKRJXKALSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1752.06
Compound (SMILES): CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: YKXLLBKRAPDNJP-VZNHHXIYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins in presence of gamma-[32p-ATP] binding assay
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 446.46, ALogP 4.11, HBA 7, HBD 2, PSA 117.97, QED 0.22
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): CC(C)(C)c1nn2c(=O)cc(-c3cccnc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: SQPWKGQNIBPBSO-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 378.86, ALogP 4.7, HBA 4, HBD 1, PSA 63.05, QED 0.55
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1csc2ccccc12
InChIKey: OHCHVWXRKNGTQR-HBJKKLOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-Naloxone from mouse mu opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5