lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
InChIKey: AXAUXMXVFLCQQK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa nuclear extracts by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.48, ALogP 3.99, HBA 8, HBD 2, PSA 128.97, QED 0.26
Compound (SMILES): c1nc(-c2cn(CC3CO3)nn2)c2cc[nH]c2n1
InChIKey: SGBZXUCHKSJHOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) after 20 mins by radiometric analysis in presence of [gamma33P]-ATP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 242.24, ALogP 0.62, HBA 6, HBD 1, PSA 84.81, QED 0.68
Compound (SMILES): c1ccc(-c2nnc3n2-c2ccc(-c4cccnc4)cc2CC3)cc1
InChIKey: IRIDOYGIOXFPNA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 324.39, ALogP 4.09, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COC(=O)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: CRQOWDFBJSYIHC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 2.52, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-SFHVURJKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-GOSISDBHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: CDVZHXHORLPPIL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated for 15 mins measured every 30 secs for 30 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 679.87, ALogP 4.7, HBA 11, HBD 2, PSA 111.22, QED 0.21
Compound (SMILES): O=c1[nH]c(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2ccccc2s1
InChIKey: FWVSQXVRLKRCRX-CYBMUJFWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC assessed as reduction of TLR 7/8 agonist R848-induced TNFalpha production treated 30 mins before R848 stimulation measured after 5 hrs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.52, ALogP 2.05, HBA 8, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of N-terminal GST/C-terminal His-tagged human recombinant HDAC4 (627 to 1084 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1
InChIKey: PGIVGIFOWOVINL-GOSISDBHSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.36, ALogP 4.11, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1
InChIKey: IOAQHJLFLCALPO-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Neutrophil Elastase Assay: Materials: Human neutrophil elastase was purchased from Calbiochem (Cat. No.: 324681) and the elastase substrate MeOSuc-Ala-Ala-Pro-Val-AMC from Bachem (Cat. No.: I-1270). All other materials were of the highest grade commercially available. The following buffers were used: Compound buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5; Assay buffer: 100 mM Tris, 500 mM NaCl, adjusted to pH 7.5, containing 0.01% BSA. Assay conditions: Test compounds were prediluted in DMSO and subsequently in compound buffer (5% DMSO final). 5 uL of these compound dilutions were mixed with 10 ul Neutrophil elastase (9 ng/ml in assay buffer) in a black 384 well OptiPlate (Perkin Elmer, Cat No.: 6007270) and incubated for 15 min at room temperature. Subsequently 10 uL substrate solution in assay buffer were added (250 uM final concentration) and the plates were incubated for 60 min at room temperature. After inactivation of the enzyme, fluorescence intensities were measured at 380 nm excitation and 460 nm emission wavelengths. Each plate contains wells with a high value control (DMSO+enzyme+substrate) and wells with a low value control (DMSO+inactivated enzyme+substrate). IC50 values were estimated using a sigmoidal concentration response curve with variable slope.
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 397.36, ALogP 4.46, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: YAJWYFPMASPAMM-HXUWFJFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP87
Assay: Competitive inhibition of mouse neutrophil elastase using varying levels of MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs by Dixon plot analysis
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 474.46, ALogP 4.39, HBA 5, HBD 0, PSA 105.27, QED 0.66
Compound (SMILES): CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: RNEGVTLNXUPOAS-OAQYLSRUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Cytochrome P450 2C9 Inhibition Assay (Mephenytoin): The inhibition of cytochrome P450 2C19-isoenzyme catalysed hydroxylation of Mephenytoin by the test compound is assayed at 37° C. with human liver microsomes. All assays are carried out on a robotic system in 96 well plates. The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), human liver microsomes (0.5 mg/ml), (S)-Mephenytoin (70 uM) and the test compound at five different concentrations or no compound (high control) in duplicate (e.g. highest concentration 10-50 uM with subsequent serial 1:4 dilutions). Following a short preincubation period, reactions are started with the cofactor (NADPH, 1 mM) and stopped by cooling the incubation down to 8° C. and subsequently by addition of one volume of acetonitrile.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.5, ALogP 3.92, HBA 6, HBD 1, PSA 127.65, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: PZFBUIYFAFMDBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3 expressed in CHO-K1 cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.55, ALogP 6.76, HBA 5, HBD 3, PSA 108.33, QED 0.23
Compound (SMILES): COc1ncc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: IYNZEXDVRAZUPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by alpha screen assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.44, ALogP 2.59, HBA 10, HBD 3, PSA 136.37, QED 0.44
Compound (SMILES): CCn1c(=O)c2c(nc(CCCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: WAXVCRABQNDHDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes in absence of GTP
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.45, ALogP 2.59, HBA 6, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(nc(CCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: SNLLZIRPVDAGCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes in absence of GTP
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.43, ALogP 2.2, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CCn1c(=O)c2c(nc(COc3ccccc3)n2CC)n(CC)c1=O
InChIKey: ODWDXVCOMQAWIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes in absence of GTP
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.4, ALogP 2, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: BYONQPGKUFXDPQ-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.45, ALogP 3.29, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: HGMBPYABKCFTMP-GDNBJRDFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.39, ALogP 2.51, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C
InChIKey: ZXJJMJVADDJLMN-MZCHELMPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human recombinant HDAC11 using Ac-Leu-Gly-Lys (Ac)-AMC substrate incubated for 30 mins by fluorescence assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.58, ALogP 1, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: XHJMCIALHJMEBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2/member 3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88944
Assay: Activation of rat Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.83
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4F)c23)CC1
InChIKey: SDVAHCXGDGYWFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 430.48, ALogP 3.61, HBA 3, HBD 2, PSA 82.43, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1C
InChIKey: UMBDWDIRLTVPBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 483.57, ALogP 3.74, HBA 4, HBD 3, PSA 111.53, QED 0.41
Compound (SMILES): Nc1nnc(NCc2c(Cl)cccc2Oc2ccccc2)[nH]1
InChIKey: KRCUOVZXEJFNAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) by luminiscent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 3.44, HBA 5, HBD 3, PSA 88.85, QED 0.67
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc(Br)c[nH]2)c[nH]1
InChIKey: KHJREOQCERRAME-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 310.15, ALogP 1.53, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-c2c[nH]nn2)c1
InChIKey: XGBRXPYFGYDEMS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 190.16, ALogP 0.56, HBA 4, HBD 2, PSA 91.76, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2ccccn2)c1
InChIKey: FRYSEKUUHUUJPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 200.2, ALogP 1.84, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): Cn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ABSJQZWIHUPKMP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 204.19, ALogP 0.58, HBA 5, HBD 1, PSA 80.9, QED 0.77
Compound (SMILES): CCn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ZUWFLMGSVIVFFZ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.22, ALogP 1.06, HBA 5, HBD 1, PSA 80.9, QED 0.83
Compound (SMILES): Cc1cccc(-n2cc(-c3cc(C(=O)[O-])ccn3)nn2)c1.[K+]
InChIKey: NSPVLMIGKVGORM-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 280.29, ALogP 2.34, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): O=C([O-])c1ccnc(-c2cn(Cc3ccccc3)nn2)c1.[K+]
InChIKey: QNYOPZPDPPRLFT-UHFFFAOYSA-M
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.29, ALogP 2.09, HBA 5, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
InChIKey: WJDRQPCTXDWIML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.31, ALogP 2.28, HBA 5, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCOc3ccccc3)nn2)c1
InChIKey: VNWFVBKYDNHUKU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.31, ALogP 2.12, HBA 6, HBD 1, PSA 90.13, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: YGVOVZLNPVZTQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.36, ALogP 1.83, HBA 7, HBD 1, PSA 110.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: MDAYFFXJSSBQNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: CHWAPSKXJBOBBW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.39, ALogP 2, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)CC3)nn2)c1
InChIKey: ANQUCAXLTCZJAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)CC3)nn2)c1
InChIKey: CIUXWFJDEFQEFY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)CC3)nn2)c1
InChIKey: GPIMYLGSSWKBOE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 405.46, ALogP 2.83, HBA 6, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): CC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: ZWYZYIJWJJUCJE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.28, ALogP 0.44, HBA 6, HBD 1, PSA 101.21, QED 0.88
Compound (SMILES): CCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: FTSVVHXKAPPORY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.31, ALogP 0.83, HBA 6, HBD 1, PSA 101.21, QED 0.9
Compound (SMILES): CCCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: XJLJBXJAYCZGEJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.33, ALogP 1.22, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: AKIJYXIFELZBKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.35, ALogP 1.74, HBA 6, HBD 1, PSA 101.21, QED 0.77
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: DMRXEVDQPBLDBC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.38, ALogP 1.66, HBA 6, HBD 1, PSA 101.21, QED 0.74
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: GJHLWPKIIBGQEY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.4, ALogP 2.05, HBA 6, HBD 1, PSA 101.21, QED 0.71
Compound (SMILES): CCCC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: NCIQRMKKGHHIDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: UDLIRBRLDRLGEC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.4, ALogP 2.05, HBA 6, HBD 1, PSA 101.21, QED 0.73
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: BMDGMELYSLPYAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.69
Compound (SMILES): CC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: RKFMLROPRMKHBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.33, ALogP 1.22, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: SFOATAVNXFFWRM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.36, ALogP 1.61, HBA 6, HBD 1, PSA 101.21, QED 0.91
Compound (SMILES): CCCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIKey: AAMPETJUYUYVFI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.39, ALogP 2, HBA 6, HBD 1, PSA 101.21, QED 0.89
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)Cc4ccccc4)C3)nn2)c1
InChIKey: RRHMCXISRVRNJZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.43, ALogP 2.44, HBA 6, HBD 1, PSA 101.21, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)CCc4ccccc4)C3)nn2)c1
InChIKey: XDRMOUAMHZHFIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.46, ALogP 2.83, HBA 6, HBD 1, PSA 101.21, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-c2cn([C@@H]3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIKey: BFLBQNQXHXJNHU-MRXNPFEDSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) using H3(1-21)K4Me3-GGK-biotin substrate incubated for 20 mins by alpha screen assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.4, ALogP 2.52, HBA 6, HBD 1, PSA 101.21, QED 0.75
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1
InChIKey: SZMJVTADHFNAIS-BJMVGYQFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.42, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): Brc1ccc(NCCN2CCN(CCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: MLPGCAWHLVVATJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 427.39, ALogP 4.2, HBA 3, HBD 2, PSA 34.3, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(Br)cc1
InChIKey: XZUUIMQQOCYISH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.47, ALogP 5.01, HBA 3, HBD 1, PSA 25.51, QED 0.48
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC)nc21
InChIKey: AROSNBZOCSWNQO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.44, ALogP 2.75, HBA 6, HBD 1, PSA 67.98, QED 0.77
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NCCCOC)nc21
InChIKey: LGLQLJMRIVMMGZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.52, ALogP 3.16, HBA 7, HBD 1, PSA 77.21, QED 0.55
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)OCCOC)nc21
InChIKey: AMBVAEZRBLSCSU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.5, ALogP 2.9, HBA 8, HBD 1, PSA 103.51, QED 0.54
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)NCCOC)nc21
InChIKey: CFNPJFCYTRTKMW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 439.52, ALogP 2.48, HBA 7, HBD 2, PSA 106.31, QED 0.52
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nccs3)nc21
InChIKey: IICNZQXMUDVBGZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 421.53, ALogP 3.91, HBA 8, HBD 1, PSA 80.87, QED 0.51
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)cs3)nc21
InChIKey: CWWMMHMWBHQHTQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 435.56, ALogP 4.22, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3ncc(C)s3)nc21
InChIKey: CVJSZBHQUCDKPO-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 435.56, ALogP 4.22, HBA 8, HBD 1, PSA 80.87, QED 0.49
Compound (SMILES): CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21
InChIKey: IHSTUTBJVPZZHZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant Tyk2 (unknown origin) using fluoresceinated peptide as substrate after 60 mins by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.58, ALogP 4.53, HBA 8, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIKey: KMUOWVJTLAOVPK-PZJWPPBQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 by cAMP assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 463.58, ALogP 3.23, HBA 7, HBD 0, PSA 81.62, QED 0.56
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(NC(=O)c5ccc(N(C)C)cc5)c4F)c23)CC1
InChIKey: YPXWUKLQAUBCPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 592.68, ALogP 4.93, HBA 5, HBD 3, PSA 114.77, QED 0.26
Compound (SMILES): C[C@@H](Oc1nc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
InChIKey: BOAKEOMCZWRBDF-RDDDGLTNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.36, ALogP 2.83, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2
InChIKey: SPDQRCUBFSRAFI-DOMZBBRYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human PIK3C3 using PI as substrate by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.86, ALogP 2.86, HBA 7, HBD 0, PSA 63.49, QED 0.73
Compound (SMILES): COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl
InChIKey: GEPYBHCJBORHCE-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 509.05, ALogP 5.48, HBA 7, HBD 0, PSA 65.55, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3ccsc3)nn2)cc1
InChIKey: LBLSLSOENGWIHL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa nuclear extracts by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 4.08, HBA 6, HBD 2, PSA 85.83, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2cn(CCc3cccc([N+](=O)[O-])c3)nn2)s1
InChIKey: AXAUXMXVFLCQQK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 in human HeLa nuclear extracts by fluorometric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 434.48, ALogP 3.99, HBA 8, HBD 2, PSA 128.97, QED 0.26
Compound (SMILES): c1ccc(-c2nnc3n2-c2ccc(-c4cccnc4)cc2CC3)cc1
InChIKey: IRIDOYGIOXFPNA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 36510 nM (pChEMBL 4.440000057220459)
Descriptors: MW 324.39, ALogP 4.09, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): COC(=O)c1cncc(-c2ccc3c(c2)CCc2nnc(C)n2-3)c1
InChIKey: CRQOWDFBJSYIHC-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 320.35, ALogP 2.52, HBA 6, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-SFHVURJKSA-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 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3cncc([C@@](C)(O)C(F)(F)F)c3)cc1CC2
InChIKey: YTLROJLEAFXNIK-GOSISDBHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.37, ALogP 3.51, HBA 5, HBD 1, PSA 63.83, QED 0.75
Compound (SMILES): CCN(C(=O)c1ccc(CNc2nc(NCCN3CCN(C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)n2)cc1)c1cccc(C)c1
InChIKey: CDVZHXHORLPPIL-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of recombinant human ADAMTS4 (213 to 575 amino acid residues) using WAAG-3R as substrate preincubated for 15 mins followed by substrate addition measured every 30 secs for 1 hr
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 679.87, ALogP 4.7, HBA 11, HBD 2, PSA 111.22, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1
InChIKey: JOWXJLIFIIOYMS-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.56, ALogP 2.14, HBA 12, HBD 2, PSA 138.72, QED 0.28
Compound (SMILES): CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1
InChIKey: PGIVGIFOWOVINL-GOSISDBHSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of chymase (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.36, ALogP 4.11, HBA 4, HBD 1, PSA 86.09, QED 0.84
Compound (SMILES): N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1
InChIKey: IOAQHJLFLCALPO-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Cytochrome P450 2C9 Inhibition Assay (Diclofenac): The inhibition of cytochrome P450 2C9-isoenzyme catalysed hydroxylation of Diclofenac by the test compound is assayed at 37° C. with human liver microsomes. All assays are carried out on a robotic system in 96 well plates. The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), human liver microsomes (0.1 mg/ml), Diclofenac (10 uM) and the test compound at five different concentrations or no compound (high control) in duplicate (e.g. highest concentration 10-50 uM with subsequent serial 1:4 dilutions). Following a short preincubation period, reactions are started with the cofactor (NADPH, 1 mM) and stopped by cooling the incubation down to 8° C. and subsequently by addition of one volume of acetonitrile.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.36, ALogP 4.46, HBA 3, HBD 1, PSA 73.2, QED 0.81
Compound (SMILES): CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: YAJWYFPMASPAMM-HXUWFJFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-MCA as substrate measured at 60 mins interval for up to several hrs in presence of hydrogen peroxide by fluorescence assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 474.46, ALogP 4.39, HBA 5, HBD 0, PSA 105.27, QED 0.66
Compound (SMILES): CNC(=O)N1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: RNEGVTLNXUPOAS-OAQYLSRUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Cytochrome P450 2C9 Inhibition Assay (Amodiaquine): The inhibition of cytochrome P450 2C8-isoenzyme catalysed deethylation of Amodiaquine by the test compound is assayed at 37° C. with human liver microsomes. All assays are carried out on a robotic system in 96 well plates. The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), human liver microsomes (0.05 mg/ml), Amodiaquine (1 uM) and the test compound at five different concentrations or no compound (high control) in duplicate (e.g. highest concentration 10-50 uM with subsequent serial 1:4 dilutions). Following a short preincubation period, reactions are started with the cofactor (NADPH, 1 mM) and stopped by cooling the incubation down to 8° C. and subsequently by addition of one volume of acetonitrile.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 532.5, ALogP 3.92, HBA 6, HBD 1, PSA 127.65, QED 0.64
Compound (SMILES): O=C(O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: PZFBUIYFAFMDBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 expressed in CHO-K1 cells by scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.55, ALogP 6.76, HBA 5, HBD 3, PSA 108.33, QED 0.23
Compound (SMILES): COc1ncc(Nc2nc3ccc(C(C)(C)O)cn3c2-c2nc(C)nc(N)n2)cc1F
InChIKey: IYNZEXDVRAZUPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by alpha screen assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 424.44, ALogP 2.59, HBA 10, HBD 3, PSA 136.37, QED 0.44
Compound (SMILES): CCn1c(=O)c2c(nc(CCCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: WAXVCRABQNDHDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes in presence of 0.1 mM GTP
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.45, ALogP 2.59, HBA 6, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CCn1c(=O)c2c(nc(CCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: SNLLZIRPVDAGCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes in presence of 0.1 mM GTP
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 340.43, ALogP 2.2, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CCn1c(=O)c2c(nc(COc3ccccc3)n2CC)n(CC)c1=O
InChIKey: ODWDXVCOMQAWIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes in presence of 0.1 mM GTP
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.4, ALogP 2, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: BYONQPGKUFXDPQ-ATVHPVEESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 364.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.45, ALogP 3.29, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: HGMBPYABKCFTMP-GDNBJRDFSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 368.39, ALogP 2.51, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C
InChIKey: ZXJJMJVADDJLMN-MZCHELMPSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCoR2 using Ac-Leu-Gly-Lys (Ac)-AMC substrate incubated for 45 mins by fluorescence assay based continuous assay protocol
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 460.58, ALogP 1, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: XHJMCIALHJMEBB-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JK96
Assay: Activation of rat Kv7.4 expressed in CHOK1 cells
Measurement: EC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.83
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4F)c23)CC1
InChIKey: SDVAHCXGDGYWFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 430.48, ALogP 3.61, HBA 3, HBD 2, PSA 82.43, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1C
InChIKey: UMBDWDIRLTVPBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 483.57, ALogP 3.74, HBA 4, HBD 3, PSA 111.53, QED 0.41
Compound (SMILES): Nc1nnc(NCc2c(Cl)cccc2Oc2ccccc2)[nH]1
InChIKey: KRCUOVZXEJFNAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) by luminiscent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 3.44, HBA 5, HBD 3, PSA 88.85, QED 0.67
Compound (SMILES): Nc1nc(/C=C/CNC(=O)c2cc(Br)c[nH]2)c[nH]1
InChIKey: KHJREOQCERRAME-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P17658
Assay: Inhibition of human Kv1.6 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 310.15, ALogP 1.53, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-c2c[nH]nn2)c1
InChIKey: XGBRXPYFGYDEMS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.16, ALogP 0.56, HBA 4, HBD 2, PSA 91.76, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(-c2ccccn2)c1
InChIKey: FRYSEKUUHUUJPX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 200.2, ALogP 1.84, HBA 3, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): Cn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ABSJQZWIHUPKMP-UHFFFAOYSA-M
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.19, ALogP 0.58, HBA 5, HBD 1, PSA 80.9, QED 0.77
Compound (SMILES): CCn1cc(-c2cc(C(=O)[O-])ccn2)nn1.[K+]
InChIKey: ZUWFLMGSVIVFFZ-UHFFFAOYSA-M
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.22, ALogP 1.06, HBA 5, HBD 1, PSA 80.9, QED 0.83
Compound (SMILES): Cc1cccc(-n2cc(-c3cc(C(=O)[O-])ccn3)nn2)c1.[K+]
InChIKey: NSPVLMIGKVGORM-UHFFFAOYSA-M
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.29, ALogP 2.34, HBA 5, HBD 1, PSA 80.9, QED 0.8
Compound (SMILES): O=C([O-])c1ccnc(-c2cn(Cc3ccccc3)nn2)c1.[K+]
InChIKey: QNYOPZPDPPRLFT-UHFFFAOYSA-M
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.29, ALogP 2.09, HBA 5, HBD 1, PSA 80.9, QED 0.79
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3ccccc3)nn2)c1
InChIKey: WJDRQPCTXDWIML-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 294.31, ALogP 2.28, HBA 5, HBD 1, PSA 80.9, QED 0.78
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCOc3ccccc3)nn2)c1
InChIKey: VNWFVBKYDNHUKU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 310.31, ALogP 2.12, HBA 6, HBD 1, PSA 90.13, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)CC1
InChIKey: YGVOVZLNPVZTQP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (unknown origin) using H3(21-44)K27Me3-GK-biotin substrate incubated for 5 mins by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP 1.83, HBA 7, HBD 1, PSA 110.44, QED 0.9