lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4c(C)ccc(F)c4n3)c(Cl)c2)n1
InChIKey: FVHANSCTSMEQER-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Determination of Inhibitory Activity Against Factor IXa: Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate and propagate fibrin formation and subsequently protect fibrin from premature degradation. Factor IX is a key component of the plasma system that forms a fibrin clot at a site of vascular injury. The activity of Factor IXa is measured by monitoring the cleavage of the fluorescent peptide, CH3SO2-D-CHG-Gly-Arg-AFC.AcOH (CHG is cyclohexyl-glycine and AFC is trifluoro aminomethyl coumarin). Factor IXa cleaves the amide bond between Arg and AFC, thereby releasing the AFC fluorophore. The free AFC can be detected with a fluorescence detector at an excitation wavelength of 405 nM and emission wavelength of 510 nM.
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 552.41, ALogP 6.58, HBA 5, HBD 1, PSA 72.7, QED 0.26
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WIAXFFNFTIOWHI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of low 45 degC heat -induced activation
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 518.6, ALogP 5.67, HBA 4, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): C[C@H](C(=O)NCc1ccc(C(F)(F)F)cc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JQZMWSZSMXCCMZ-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 heterologously expressed in CHO cells assessed as inhibition of low pH-induced activation
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 532.63, ALogP 6.06, HBA 4, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): O=S(=O)(NC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F
InChIKey: XTURHBZXAJOBEO-AXHNFQJDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) co-incubated with substrate and protein
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 561.93, ALogP 3.52, HBA 6, HBD 1, PSA 98.77, QED 0.56
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccccc2)cc1Cl
InChIKey: BCQSEFIOHSNABX-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 448.35, ALogP 3.55, HBA 3, HBD 3, PSA 99.82, QED 0.48
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)cc1Cl
InChIKey: WDSDCADUXDBTFF-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 482.8, ALogP 4.21, HBA 3, HBD 3, PSA 99.82, QED 0.44
Compound (SMILES): CC(=O)Nc1c(Cl)cc(CN/C(N)=N/C(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: KDSDJZJPLCLBLB-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 516.35, ALogP 4.57, HBA 3, HBD 3, PSA 99.82, QED 0.4
Compound (SMILES): COc1ccc(N2CCC[C@H]2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)cc1
InChIKey: PYWXOJOVUASRCD-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.38, ALogP 3.56, HBA 4, HBD 3, PSA 109.05, QED 0.43
Compound (SMILES): COc1cccc(N2CCC[C@H]2C(=O)/N=C(\N)NCc2cc(Cl)c(NC(C)=O)c(Cl)c2)c1
InChIKey: XCMIRMNZMAETLZ-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 478.38, ALogP 3.56, HBA 4, HBD 3, PSA 109.05, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)NCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cc3ccccc3[nH]2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(N)=O
InChIKey: IUWLAPVMXODHTM-UWLXSEQGSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain 448 residue coincubated with TCEP for 60 mins and TCEP present during reaction by FRET assay
Measurement: Ki = 161.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1006.27
Compound (SMILES): CN1CCN(c2nc(N)nc(/C=C/c3cccc(Cl)c3)n2)CC1
InChIKey: PATVLDHTCBKUPZ-AATRIKPKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4 receptor expressed in Sf9 cell membranes co-expressing Galphai2 and Gbeta1gamma2 after 60 mins by liquid scintillation counting assay
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.82, ALogP 2.03, HBA 6, HBD 1, PSA 71.17, QED 0.93
Compound (SMILES): Cc1cccc(C)c1N1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)cc2)SC1=S
InChIKey: BFUDACNOTBJKRG-HMAPJEAMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 475.59, ALogP 5.99, HBA 5, HBD 1, PSA 66.84, QED 0.35
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(Br)cc4)C3=O)cc2)cc1
InChIKey: KZIGHPDMLXCFDK-BKUYFWCQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 526.43, ALogP 6.13, HBA 5, HBD 1, PSA 66.84, QED 0.31
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3\SC(=S)N(c4ccc(I)cc4)C3=O)cc2)cc1
InChIKey: HWNSQXHWQPBURT-BKUYFWCQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 573.43, ALogP 5.97, HBA 5, HBD 1, PSA 66.84, QED 0.22
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)c(Cl)c1
InChIKey: HATXMKFRRQUAFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3occc3C)cc1Cl)C2=O
InChIKey: WMBBZVHMQPQPSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 394.81, ALogP 4.6, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1
InChIKey: BRKUTQGSVAOCPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)c(Cl)c1
InChIKey: DCYOTMCWHBEKAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 415.23, ALogP 4.95, HBA 4, HBD 1, PSA 79.62, QED 0.61
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1
InChIKey: HHRZBUWNLICHOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)c(Cl)c1
InChIKey: FQFLDBKSBBCIMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 398.78, ALogP 4.43, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccncc3C2=O)c(Cl)c1
InChIKey: CVGSBYQJDYXQRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of rat mGlu1 receptor assessed as potentiation of glutamate-induced calcium mobiliztion by cell based assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 381.78, ALogP 3.69, HBA 5, HBD 1, PSA 92.51, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ncccc1Cl
InChIKey: HJQXPBKPTGWZCF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.68, ALogP 5.09, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: QZVULTBRCJQMMO-BTFLMBNSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 531.44, ALogP 3.07, HBA 7, HBD 4, PSA 121.08, QED 0.39
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: INHHPEGPWFCJLB-WHLCUDGSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.47, ALogP 3.46, HBA 7, HBD 4, PSA 121.08, QED 0.37
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OCCCCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: HCUHNHRIBFNJKR-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 547.49, ALogP 3.68, HBA 7, HBD 4, PSA 121.08, QED 0.4
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OC/C=C/CCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: XAPZEJASZMKPEN-ZGVNINRLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 559.5, ALogP 3.85, HBA 7, HBD 4, PSA 121.08, QED 0.36
Compound (SMILES): N/C1=N\C(=O)[C@@H]2CCCN2c2ccc(cc2)OCCCCCCNCC(=O)Nc2c(Cl)cc(cc2Cl)CN1
InChIKey: BROUITSZMXUBKS-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APP695 Swedish mutant assessed as reduction of amyloid beta (1 to 40) production after overnight incubation by ELISA
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 561.51, ALogP 4.07, HBA 7, HBD 4, PSA 121.08, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O
InChIKey: YXXQUJGFZPLXJV-AIBWQOBZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 344.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 740.67, ALogP 3.7, HBA 15, HBD 7, PSA 242.88, QED 0.08
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O
InChIKey: IFLHDGGEJKVLAF-FEMPFSAESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 824.74, ALogP 4.84, HBA 17, HBD 5, PSA 255.02, QED 0.06
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
InChIKey: NMSYSZHLZBCYSN-WUXMJOGZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCc1cccc(OCCc2cccc(O)c2)c1
InChIKey: NIXPUWCVVMXORF-CSKARUKUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 420.46, ALogP 4.22, HBA 6, HBD 3, PSA 96.22, QED 0.27
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N
InChIKey: WJTCAHCTRXGVOG-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki = 243000 nM (pChEMBL 3.609999895095825)
Descriptors: MW 273.25, ALogP 1.67, HBA 6, HBD 2, PSA 108.37, QED 0.82
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)n(O)c1C(=O)O
InChIKey: CPOMCEOZAYIXGC-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 315.33, ALogP 2.7, HBA 6, HBD 2, PSA 108.37, QED 0.82
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
InChIKey: QBAURLSDGDQXQA-SOFGYWHQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
InChIKey: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1cccc(O)c1
InChIKey: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.31, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIKey: XNAZTHURLSEPRP-HXWVIUDNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 610.82, ALogP 2.77, HBA 8, HBD 4, PSA 159.77, QED 0.15
Compound (SMILES): CCCCCCCCSSCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIKey: OCGWCWUUXSMEJO-DDZCXSQBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 628.9, ALogP 3.89, HBA 8, HBD 4, PSA 142.7, QED 0.1
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIKey: HRJQEJQMZLHBPO-SYWNZNGQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 626.78, ALogP 2.5, HBA 10, HBD 3, PSA 161.38, QED 0.23
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@H](Cc2cn(C)cn2)C(=O)N[C@H](C(C)C)c2cn(nn2)CC(=O)O1
InChIKey: GZYIORBXSPEZLZ-HOJQFYOHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) incubated for 1 hr by fluor de lys substrate based fluorescence method
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 630.77, ALogP 1.23, HBA 12, HBD 3, PSA 179.2, QED 0.22
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: YNPXEILCNVYQQH-SCLLHFNJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 186.25, ALogP 0.63, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CNC(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: MGOVPNIGDPBFEZ-ZJLYAJKPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 172.23, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(N(C)C)C1
InChIKey: FZSZKMMXRBDBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 185.27, ALogP 0.35, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CN1CCN(C(=O)N(C)C)CC1
InChIKey: OUVVCIBIGUCHRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 171.24, ALogP -0.08, HBA 2, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CN(C)C(=O)N1CCCNCC1
InChIKey: JSFINTBEXKFGPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 171.24, ALogP -0.04, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)C)cc23)c1
InChIKey: XOLQJGVNGIZVGW-ZGBFETHSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Enzyme Assay: BT474 Cell Line: 1. 5×103 cells per well in 100 μl of medium were seeded in 96-well plate, here the medium contained 5% FBS2. 24 hours later, 100 μl fresh medium was added with various concentrations of compounds into each well, while the medium here was free of FBS.3. After the cells were treated with compounds for 72 hours, 20 μl MTT (5 mg/ml) was added into each well, and then the assay plate was incubated at 37° C. for 4 more hours.4. The assay plate was centrifuged at 800 g for 10 min. The medium was aspirated, 150 μl DMSO was added into each well. The plate was gently shaken for 10 min.5. The absorbance at 570 nm was measured on the plate reader.6. IR %=(WC−WT)/WC×100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 457.53, ALogP 3.58, HBA 7, HBD 2, PSA 88.61, QED 0.39
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2nscc12)[C@H]1CNC(=O)O1
InChIKey: BSFUHMDTDNBQOX-XLKFXECMSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase (unknown origin) by enzymatic assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 380.38, ALogP 3.43, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
InChIKey: UEXRLLQHLQCPLR-AMIZOPFISA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase (unknown origin) by enzymatic assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 380.38, ALogP 3.43, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: WBQDVZMETQWVQD-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.38, ALogP -0.37, HBA 8, HBD 8, PSA 242.62, QED 0.27
Compound (SMILES): COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WVTQRJIPWYDWIR-DJZJEIQKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.51, ALogP 3.72, HBA 7, HBD 0, PSA 92.04, QED 0.67
Compound (SMILES): COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WVTQRJIPWYDWIR-KKQDUSGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.51, ALogP 3.72, HBA 7, HBD 0, PSA 92.04, QED 0.67
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 after 60 mins by fluorescence assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: SXNKGENAHNQHOV-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing hNTS1-GFP10/RlucII-beta-arrestin 2 assessed as beta-arrestin2 recruitment incubated for 15 mins by BRET assay
Measurement: EC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 791.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)O
InChIKey: HMLFJQHLNZZDCB-VDXNIVNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing hNTS1-GFP10/RlucII-beta-arrestin 2 assessed as beta-arrestin2 recruitment incubated for 15 mins by BRET assay
Measurement: EC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 791.08
Compound (SMILES): C[Si](C)(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: GHSASOSXURNENS-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing hNTS1-GFP10/RlucII-beta-arrestin 2 assessed as beta-arrestin2 recruitment incubated for 15 mins by BRET assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 821.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCCN)C(=O)O
InChIKey: JKNYDBWUVJUVPS-CVUOCSEZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing hNTS1-GFP10/RlucII-beta-arrestin 2 assessed as beta-arrestin2 recruitment incubated for 15 mins by BRET assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 849.24
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JXXKKBSAIYYKNT-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing hNTS1-GFP10/RlucII-beta-arrestin 2 assessed as beta-arrestin2 recruitment incubated for 15 mins by BRET assay
Measurement: EC50 = 4.19 nM (pChEMBL 8.380000114440918)
Descriptors: MW 833.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KCJQSOXJEGOSQZ-GCNYMACQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Inhibition of human NTR2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 805.11
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) by alpha-screen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): NCCCn1c(CCN)nc2cc(C(N)=O)ccc21
InChIKey: DUMWKJNRWPLXHR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 261.33, ALogP -0.01, HBA 5, HBD 3, PSA 112.95, QED 0.68
Compound (SMILES): NCCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: BFYCMYOVFCLUBF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.36, ALogP 2.15, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCc1nc2cc(C(N)=O)ccc2n1CCN
InChIKey: ZIUDYZQXWLZHAI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 247.3, ALogP -0.4, HBA 5, HBD 3, PSA 112.95, QED 0.67
Compound (SMILES): NCCCc1nc2cc(C(N)=O)ccc2n1CCN
InChIKey: MOKCYTZJKSPXTD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 261.33, ALogP -0.01, HBA 5, HBD 3, PSA 112.95, QED 0.68
Compound (SMILES): NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: XMMZUEFCWDQOPI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 287.37, ALogP 0.56, HBA 5, HBD 3, PSA 98.96, QED 0.76
Compound (SMILES): NCCn1c(C2CCCCC2)nc2cc(C(N)=O)ccc21
InChIKey: PTYYLKYBWXHUAG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 286.38, ALogP 2.14, HBA 4, HBD 2, PSA 86.93, QED 0.9
Compound (SMILES): NCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: GRPCMXXIMAUHGC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 280.33, ALogP 1.76, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(Cc2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: CDNDTAMGJSUNJL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 294.36, ALogP 1.68, HBA 4, HBD 2, PSA 86.93, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: FTNJYSPZRLVCRR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 2, PSA 110.72, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: WNDFGHNETHKRJK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 294.36, ALogP 2.07, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: MHPLRNLCNXCONX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 322.41, ALogP 2.88, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cc(C(N)=O)ccc21
InChIKey: YFTYZXGAHZHPCZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 348.33, ALogP 2.78, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(-c2ccc(O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: KWEZKHGEBPQUGK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 296.33, ALogP 1.47, HBA 5, HBD 3, PSA 107.16, QED 0.68
Compound (SMILES): NCCn1c(-c2ccc(O)cc2O)nc2cc(C(N)=O)ccc21
InChIKey: OLSYOMSQELHWKS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 312.33, ALogP 1.17, HBA 6, HBD 4, PSA 127.39, QED 0.57
Compound (SMILES): NCCn1c(-c2ccncc2)nc2cc(C(N)=O)ccc21
InChIKey: ZFIVJYBMTDFXSH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 281.32, ALogP 1.16, HBA 5, HBD 2, PSA 99.82, QED 0.75
Compound (SMILES): NCCn1c(-c2cccnc2N)nc2cc(C(N)=O)ccc21
InChIKey: YJRFYYFWALBQNL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 296.33, ALogP 0.74, HBA 6, HBD 3, PSA 125.84, QED 0.65
Compound (SMILES): NCCn1c(-c2cncnc2)nc2cc(C(N)=O)ccc21
InChIKey: DSLQBZVDQBCYLQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.31, ALogP 0.55, HBA 6, HBD 2, PSA 112.71, QED 0.73
Compound (SMILES): Cc1nc(C)c(CNc2nc(C3CC3)nc(Cl)c2C)s1
InChIKey: BKAQDKUFAULKQY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 308.84, ALogP 4, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
InChIKey: DWLPNEAIQATTGD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from hERG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454, ALogP 5.68, HBA 7, HBD 1, PSA 72.82, QED 0.27
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1
InChIKey: APIGRKGHKBCGNE-HXUWFJFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) pre-incubated for 30 mins at room temperature before substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 349.1 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.49, ALogP 3.5, HBA 6, HBD 2, PSA 66.21, QED 0.71
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: XHZDAKAAKUZJHY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase (unknown origin) pre-incubated for 30 mins at room temperature before substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.94, ALogP 3.34, HBA 8, HBD 2, PSA 84.03, QED 0.5
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC[C@@H](O)C1
InChIKey: UTJDBKKZHLMLTN-GOSISDBHSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of purified full-length human ZAP70 pre-incubated for 30 mins at room temperature before UlighTM-PolyGT peptide substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 73420 nM (pChEMBL 4.130000114440918)
Descriptors: MW 451.96, ALogP 3.73, HBA 8, HBD 2, PSA 84.03, QED 0.48
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: WVDKJJLIGILVRJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B kinase (unknown origin) pre-incubated for 30 mins at room temperature before substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 985.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 417.52, ALogP 3, HBA 8, HBD 2, PSA 84.03, QED 0.52
Compound (SMILES): OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: KJENGQHGPDRMLH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 326.83, ALogP 3.76, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIKey: AMHQHODPRWKKPO-ZUOKHONESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.85, ALogP 4.15, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCC(=O)O
InChIKey: BGWIRVUOHABHMB-LRTDBIEQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 368.86, ALogP 4.63, HBA 2, HBD 2, PSA 56.33, QED 0.71
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIKey: NFYZDYJVMPMJMA-MPBGBICISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 356.85, ALogP 3.86, HBA 3, HBD 3, PSA 59.49, QED 0.67
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1C[C@H](C)C(=O)O
InChIKey: FEHMFKIZEJQDLX-PXIJXODZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.89, ALogP 4.88, HBA 2, HBD 2, PSA 56.33, QED 0.68
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CCO
InChIKey: GPAALEKLLYZZEX-ACNFIFLKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 376.46, ALogP 3.59, HBA 3, HBD 3, PSA 76.56, QED 0.59
Compound (SMILES): C[C@H](CO)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: RMZIARSKKBFMKY-PFKWOUEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 404.51, ALogP 4.23, HBA 3, HBD 3, PSA 76.56, QED 0.54
Compound (SMILES): C[C@@H](CO)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: RMZIARSKKBFMKY-IEGMAYJBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 404.51, ALogP 4.23, HBA 3, HBD 3, PSA 76.56, QED 0.54
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: GQOSNWWDOYAQMT-DMPFGEPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 388.51, ALogP 5.26, HBA 2, HBD 2, PSA 56.33, QED 0.59
Compound (SMILES): CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: MIRYPYUKFAXFFQ-JTPUKKJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 424.49, ALogP 5.54, HBA 2, HBD 2, PSA 56.33, QED 0.53
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
InChIKey: HYPDMBONKGTBLC-NVEBTIFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.5, ALogP 5.35, HBA 2, HBD 2, PSA 56.33, QED 0.56
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RHLMXWCISNJNDH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]orexin-A from human OX2R expressed in HEK293 cell membranes by scintillation counting method
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 586.71, ALogP 5.02, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: BXJSAMKIFDDLGI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R expressed in CHOK1 cells by calcium mobilization assay
Measurement: EC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 615.76, ALogP 4.77, HBA 7, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HYNANJUKEMCYEQ-GVYRHCHYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.46, ALogP 1.94, HBA 6, HBD 1, PSA 116.57, QED 0.67
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1
InChIKey: GZHPOGVPEBAKBW-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 483.5, ALogP 3.22, HBA 8, HBD 3, PSA 115.09, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
InChIKey: FCKWCFASCOSSIK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 402.86, ALogP 4.01, HBA 6, HBD 1, PSA 59.51, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion mutant (unknown origin) by HTRF assay in presence of 2mM of ATP
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62