lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Oc2ccc(CN(Cc3cc(F)cc(F)c3)c3c(Br)cc(CC(=O)O)cc3Br)cc2)c(C)c1
InChIKey: BFFDALZJIKNQKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 645.34, ALogP 8.73, HBA 3, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): COc1ccccc1Oc1ccc(CN(Cc2cc(F)cc(F)c2)c2c(Br)cc(CC(=O)O)cc2Br)cc1
InChIKey: UVRMUBCASGJVRN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 1256 nM (pChEMBL 5.900000095367432)
Descriptors: MW 647.31, ALogP 8.12, HBA 4, HBD 1, PSA 59, QED 0.19
Compound (SMILES): COc1ccc(Oc2ccc(CN(Cc3cc(F)cc(F)c3)c3c(Br)cc(CC(=O)O)cc3Br)cc2)c(OC)c1
InChIKey: XJHAPIXCBJKKSM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 677.34, ALogP 8.13, HBA 5, HBD 1, PSA 68.23, QED 0.17
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccccc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: INBJWXVAOUPPNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 685.28, ALogP 9.13, HBA 3, HBD 1, PSA 49.77, QED 0.18
Compound (SMILES): O=C(O)Cc1cc(Br)c(N(Cc2ccc(Oc3ccc(C(F)(F)F)cc3C(F)(F)F)cc2)Cc2cc(F)cc(F)c2)c(Br)c1
InChIKey: YBJAQXUJBIZTGQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human glucocorticoid receptor expressed in baculovirus infected Sf9 cells after overnight incubation by scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 753.28, ALogP 10.15, HBA 3, HBD 1, PSA 49.77, QED 0.17
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)c(OC)c1
InChIKey: VHQCDGLXBNYODC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Hoechst 33342 preincubated for 30 mins before Hoechst 33342 addition measured after 120 mins by fluorescence assay
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): CNc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: RDEKYROQCDTNPC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.46, ALogP 3.3, HBA 8, HBD 3, PSA 106.82, QED 0.49
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: BJNUCAZGXXFVAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 361.45, ALogP 4.38, HBA 6, HBD 1, PSA 78.85, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2CC1CCNCC1
InChIKey: MMLQRPIKFVUPJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.39, ALogP 2.08, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): CC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc21
InChIKey: MVIHEGXCXLFEMC-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 267.34, ALogP 2.83, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: KDDHBEBXEUYFNL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.51
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: PHSBLNQTZKZQLY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 4.26, HBA 7, HBD 2, PSA 90.88, QED 0.47
Compound (SMILES): CC(C)(C)n1ncc2c(N)ncnc21
InChIKey: VAJUWSKUVHLSQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.24, ALogP 1.16, HBA 5, HBD 1, PSA 69.62, QED 0.68
Compound (SMILES): Cc1cccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)c1
InChIKey: UBQQBKZGACTEJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@@]21C
InChIKey: KXGVEGMKQFWNSR-JRALVLIOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)c2c(N)ncnc21
InChIKey: LPHRWFLVTLSQRC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 409.49, ALogP 5.39, HBA 6, HBD 1, PSA 78.85, QED 0.42
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: KONPIFGGWNMOKY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 3.97, HBA 7, HBD 1, PSA 82.09, QED 0.53
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCN(C(C)=O)CC4)c4ncnc(N)c34)ccc2c1
InChIKey: BUNKNNOQAMJXHS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.54, ALogP 3.89, HBA 7, HBD 1, PSA 99.16, QED 0.5
Compound (SMILES): CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from recombinant human muscarinic M2 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): CN(C)C[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: OANBYDFPBWKVGI-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from recombinant human muscarinic M2 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 297.4, ALogP 2.91, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): N=C(N)SCc1cccc2c1oc1c(CSC(=N)N)cccc12
InChIKey: DYFMZELGKHUTCS-UHFFFAOYSA-N
Target: Natural resistance-associated macrophage protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49281
Assay: Inhibition of human DMT1 expressed in Xenopus oocytes assessed as inhibition of channel currents at -50 mV holding potential by two-electrode voltage clamp assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.47, ALogP 3.84, HBA 5, HBD 4, PSA 112.88, QED 0.42
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21
InChIKey: SQZDJBNTERGDSI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity was detected using CisBio HTRF kinEASE kit based on time-resolved fluorescence transfer (FRET). The assay was performed in 384-well white plates (Corning #3574) in a reaction volume of 10 μL containing 1× CisBio enzymatic buffer supplemented with a final concentration of 5 mM MgCl2, 1 mM DTT, 10 nM SEB and 0.01% Triton X100 for RET. The same buffer was used for the KDR biochemical assay with the addition of 2 mM MnCl2.Inhibitors were pre-incubated in the plate for 15 mins with 5 μL kinase and assay buffer at the following concentrations; 13 pM RET (Carna Biosciences; 08-159) and 150 pM KDR (Millipore; 14-630). The reaction was initiated by the addition of 5 μL ATP and substrate at 2× final reaction concentrations. For RET, this was 18 pM and 2 μM; for KDR, this was 16 μM and 1 μM, respectively. Reactions were performed at ATP Km for each target. The assay was allowed to proceed at room temperature for 20 mins before terminating with the addition of 10 μL HTRF detection buffer containing EDTA supplemented with TK-antibody labelled with Eu3+-Cryptate (1:100 dilution) and streptavidin-XL665 (128 nM). Following incubation at room temperature for 1 hour, FRET signal was measured using the Pherastar FS Microplate Reader.
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cn1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc21
InChIKey: LXWRBNVDMIBRQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.4, ALogP 3.32, HBA 6, HBD 1, PSA 74.55, QED 0.58
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: LTZAOEYIDIFFHJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.57
Compound (SMILES): CCCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: XHRZOMIMLIVCLD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.56, ALogP 4.41, HBA 7, HBD 2, PSA 90.88, QED 0.42
Compound (SMILES): C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: NREVBIQYDIDHPZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.43, ALogP 4.37, HBA 6, HBD 1, PSA 78.85, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4)ccc3c1)nn2CC1CCNCC1
InChIKey: RUMXSJCIUQZQHF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 3063 nM (pChEMBL 5.510000228881836)
Descriptors: MW 464.57, ALogP 4.81, HBA 7, HBD 2, PSA 90.88, QED 0.37
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccccc4Cl)ccc3c1)nn2CC1CCNCC1
InChIKey: ALIRNZFSPVRFPC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 1759 nM (pChEMBL 5.75)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4ccc(Cl)cc4)ccc3c1)nn2CC1CCNCC1
InChIKey: PTVXXUDFVRRVAE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(O)c(-c3ccccc3)c2o1
InChIKey: ILFWAZIPGQKPSC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 452.52, ALogP 4.63, HBA 8, HBD 3, PSA 115.02, QED 0.36
Compound (SMILES): COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1C
InChIKey: PCSORZRKLIMNAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 2943 nM (pChEMBL 5.53000020980835)
Descriptors: MW 311.39, ALogP 3.15, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): CCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: NVFPMSWRLJYMJE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 361.45, ALogP 4.6, HBA 6, HBD 1, PSA 78.85, QED 0.56
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: FOJGRLUYLZGTIX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 375.48, ALogP 4.84, HBA 6, HBD 1, PSA 78.85, QED 0.54
Compound (SMILES): N=C=[Se]
InChIKey: BITXABIVVURDNX-UHFFFAOYSA-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 105.99
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: LXDGODGPGGAZSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 4861 nM (pChEMBL 5.309999942779541)
Descriptors: MW 347.42, ALogP 3.99, HBA 6, HBD 1, PSA 78.85, QED 0.59
Compound (SMILES): C=CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: LQRGSXMDDSWGQL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 3.79, HBA 7, HBD 2, PSA 90.88, QED 0.47
Compound (SMILES): CCCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: MKWIGRVAGAAHEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.53, ALogP 4.02, HBA 7, HBD 2, PSA 90.88, QED 0.49
Compound (SMILES): CCCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
InChIKey: KKXDIDTZXUDGDY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 375.48, ALogP 4.99, HBA 6, HBD 1, PSA 78.85, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: WDBLAZNCHMHPRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 1 hr by Microbeta scintillation counting analysis
Measurement: Ki = 3567 nM (pChEMBL 5.449999809265137)
Descriptors: MW 512.65, ALogP 4.44, HBA 5, HBD 0, PSA 56.33, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc(OCc4cccc(Cl)c4)ccc3c1)nn2CC1CCNCC1
InChIKey: NRRBFJRUKPITFY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 499.02, ALogP 5.46, HBA 7, HBD 2, PSA 90.88, QED 0.32
Compound (SMILES): CN(C)C1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: BCUSKDWPXMSSRG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.52, ALogP 4.76, HBA 3, HBD 2, PSA 57.41, QED 0.52
Compound (SMILES): Cc1c(O)ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc12
InChIKey: FIRJXFZIOPYNKD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.45, ALogP 3.27, HBA 8, HBD 3, PSA 115.02, QED 0.49
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2ccc(Oc3ncccn3)cc2o1
InChIKey: OMRUNZARHPTHDL-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.49, ALogP 3.84, HBA 10, HBD 2, PSA 129.8, QED 0.41
Compound (SMILES): Cc1cc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2cc1O
InChIKey: ZGIZCVACDOOTHQ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 390.45, ALogP 3.27, HBA 8, HBD 3, PSA 115.02, QED 0.49
Compound (SMILES): Nc1ccc2nc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)oc2c1
InChIKey: YUOGCICHWDJBLS-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 375.44, ALogP 2.84, HBA 8, HBD 3, PSA 120.81, QED 0.47
Compound (SMILES): CNC1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: NJRHYECBLPKFAN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 350.49, ALogP 4.42, HBA 3, HBD 3, PSA 66.2, QED 0.48
Compound (SMILES): Nc1ccc2oc(-c3cc(-c4cnn(C5CCNCC5)c4)cnc3N)nc2c1
InChIKey: LZZDXJOCYMXGCD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK-2 (unknown origin) preincubated with enzyme for 10 mins before adding peptide substrate and ATP measured after 1 hr by LANCE-TR-FRET assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.44, ALogP 2.84, HBA 8, HBD 3, PSA 120.81, QED 0.47
Compound (SMILES): C[C@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-HXPMCKFVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Inhibition of spontaneous contractions in isolated rat uterus
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3OC)C[C@@H]2C1
InChIKey: JUJJKXJJQWYOKH-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)C[C@@H]1C2
InChIKey: OTWHMVOGGXUZCR-LEWJYISDSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 424.59, ALogP 4.15, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCCN3C(=O)CC4(CCCC4)CC3=O)C[C@@H]1C2
InChIKey: MHYIRHUYYCXFSJ-VQTJNVASSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 96400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 410.56, ALogP 3.76, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(-c2nn[nH]n2)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILOSQOBMIQVKSA-WYLITWLFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1042.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KMBZDSDELKUPOP-BGBFCPIGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1018.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(CC(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VCPYNLLVOHQCFM-UNHORJANSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1032.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)C(=O)O)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NSZLUJBCKBUSHL-BGBFCPIGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1068.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(Cc2nnn[nH]2)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JGKCWFOANMYOKQ-UNHORJANSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1056.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-TVYDAONASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DGLMJIBFGDUGAB-AMAQRKRHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1203.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-MRVGVATPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1096.35
Compound (SMILES): CCC(=O)N1c2ccccc2OC[C@H]2CN(CCc3ccccc3)CCC21
InChIKey: XJZCYMONKQXDLC-FIWHBWSRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested in vitro for binding affinity towards kappa opioid receptor by measuring displacement of [3H]EKC from guinea pig brain membranes
Measurement: IC50 = 2164 nM (pChEMBL 5.670000076293945)
Descriptors: MW 364.49, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PPLPBEAPQUBYJP-FJFJXFQQSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.76, ALogP -0.61, HBA 9, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OC2O[C@@H](C(=O)O)CC(O)C2O)C=C[C@H]3[C@H]1C5
InChIKey: CWMQXBPTKBKIND-INQFIEODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 445.47, ALogP 0.14, HBA 8, HBD 4, PSA 128.92, QED 0.48
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2[C@@H](O)c2ccc(C)cc2)N3C)cc1
InChIKey: PPVYIILPSPTLOM-CCSDVLNMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity for serotonin transporter is assessed from the ability to displace [3H]citalopram from rat brain.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 335.49, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O
InChIKey: CHNFJOKKVCYPMU-NGJCXOISSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of adenylate cyclase from rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.24, ALogP 0.22, HBA 7, HBD 2, PSA 99.08, QED 0.7
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CF)O1
InChIKey: FLPYAKWFUWVFFT-KVQBGUIXSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q04400
Assay: Compound was evaluated for inhibition of adenylate cyclase from rat brain
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 271.23, ALogP 0.17, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-SJORKVTESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@H]1CN(C)CC[C@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-IRXDYDNUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C
InChIKey: QUSLQENMLDRCTO-TUVASFSCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35 428 binding at dopamine transporter (DAT) in rat caudate putamen
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 277.34, ALogP 2.57, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C[C@]12Cc3c[nH]nc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
InChIKey: LKAJKIOFIWVMDJ-IYRCEVNGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: Ki = 4705 nM (pChEMBL 5.329999923706055)
Descriptors: MW 328.5, ALogP 4.12, HBA 2, HBD 2, PSA 48.91, QED 0.75
Compound (SMILES): CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1
InChIKey: QFCXANHHBCGMAS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.83, ALogP 3.95, HBA 7, HBD 2, PSA 102.17, QED 0.5
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: GDFVYUDIAQQDTA-CHWSQXEVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 267.76, ALogP 2.55, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCCN3C(=O)CC4(CCCC4)CC3=O)C[C@H]1C2
InChIKey: MHYIRHUYYCXFSJ-WOJBJXKFSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 410.56, ALogP 3.76, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3OC)C[C@H]2C1
InChIKey: JUJJKXJJQWYOKH-UONOGXRCSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 245.37, ALogP 3.07, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)C[C@H]1C2
InChIKey: OTWHMVOGGXUZCR-NHCUHLMSSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 1B receptor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.59, ALogP 4.15, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): C[C@@H](NCCc1ccc(OCC(=O)O)c(Cl)c1)[C@H](O)c1ccc(O)cc1
InChIKey: YNCNZXJRRRALAJ-BLVKFPJESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Inhibition of spontaneous contractions in isolated rat uterus
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 379.84, ALogP 2.76, HBA 5, HBD 4, PSA 99.02, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(Cc2nnn[nH]2)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JGKCWFOANMYOKQ-HPSWDUTRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1056.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(C(F)(F)C(=O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NSZLUJBCKBUSHL-WYLITWLFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1068.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(CC(=O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VCPYNLLVOHQCFM-HPSWDUTRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1032.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@@H](Cc1ccc(C(=O)O)cc1)NC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KMBZDSDELKUPOP-WYLITWLFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1018.18
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(-c2nn[nH]n2)cc1)NC(C)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILOSQOBMIQVKSA-BGBFCPIGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]-propanoyl binding to cholecystokinin type B receptor subtype was determined in bovine striatum membranes
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1042.21
Compound (SMILES): CCC1CN2CCC1CC2[C@H](O)c1ccnc2ccccc12
InChIKey: WFJNHVWTKZUUTR-NAHPKXJFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 296.41, ALogP 3.39, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): C=CC1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-AREIWFIDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-HUZRFOFRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards cloned human somatostatin 2 (hsst) receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1096.35
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1
InChIKey: HMXSDCGHXDOQAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor in rat frontal cortex using [125I]iodocyanopindolol as radio-ligand.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 465.57, ALogP 4.48, HBA 4, HBD 2, PSA 63.84, QED 0.6
Compound (SMILES): CC[C@H](c1ccccc1)c1c(O)oc2ccccc2c1=O
InChIKey: QNDUUBVQYBBRBW-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Binding affinity was measured on Cytochrome P450 2C9
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 280.32, ALogP 4.04, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-ONGXEEELSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: 50% inhibitory activity against enkephalinase purified from rat kidney with [3H]D-Ala2-Leu-enkephalin (20 nM) as substrate.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): CCC(=O)N1c2ccccc2OC[C@@H]2CN(CCc3ccccc3)CCC21
InChIKey: XJZCYMONKQXDLC-XJDOXCRVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested in vitro for binding affinity towards kappa opioid receptor by measuring displacement of [3H]EKC from guinea pig brain membranes
Measurement: IC50 = 6986 nM (pChEMBL 5.159999847412109)
Descriptors: MW 364.49, ALogP 3.76, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PPLPBEAPQUBYJP-UUOKFMHZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.76, ALogP -0.61, HBA 9, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): COc1cc2nc(N3CCN[C@@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
InChIKey: FACJCZHMOYUSSW-CYBMUJFWSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Compound was evaluated for its ability to displace [125I]HEAT binding from rat Alpha-1B adrenergic receptor
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 388.47, ALogP 0.92, HBA 8, HBD 3, PSA 114.63, QED 0.71
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OC2OC(CO)[C@H](O)C(O)C2O)C=C[C@H]3[C@H]1C5
InChIKey: ODKXLSXYVBVRMS-BIUAVGQDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-2 receptor binding affinity in rat brain by 3H [d-Ala2, (N-Me)Phe4, Gly5-ol] enkephalin displacement.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 447.48, ALogP -0.98, HBA 9, HBD 5, PSA 132.08, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-IAGOWNOFSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@H]1c1ccc2ccccc2c1
InChIKey: HGWWVVYOQKETON-DLBZAZTESA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]NE uptake by Norepinephrine transporter of rat occipital cortex synaptosomes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCc2ccccc21
InChIKey: PRRJHDLIZGFHHO-ZRJFKUPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 528.69, ALogP 5.54, HBA 4, HBD 3, PSA 87.66, QED 0.32
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIKey: AHYHTSYNOHNUSH-ZHKILOBTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.49, ALogP 2.29, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O)C[C@@H]1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(F)cc21
InChIKey: LHJWQVJJSYPRIX-AWEZNQCLSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards Thromboxane A2/ Prostaglandin H2 receptor in human platelet membranes using [125I]- as the radioligand.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.84, ALogP 5.38, HBA 2, HBD 1, PSA 42.23, QED 0.67
Compound (SMILES): [NH-]C(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)[O-])c1.[Na+]
InChIKey: JZCGPBYKVVWUII-XQKZEKTMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 354.34, ALogP -2.66, HBA 6, HBD 1, PSA 144.79, QED 0.35
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCCC(=O)NC23CC4(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIKey: MAGIALKFPWCMCQ-SCYSCQGCSA-J
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in phosphate-buffered saline buffer
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 2345.43
Compound (SMILES): CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/Nc4ccccc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NC23CC4(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(CC(CCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O)(C4)C2)C3)c2ccccc21.[Na+]
InChIKey: AGBWUIJTYUEDNH-YSJBWHNZSA-M
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA in human LNCaP cells assessed as cell surface binding in phosphate-buffered saline buffer
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1935.97
Compound (SMILES): CC#CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: DGLLKUNEXNPPKP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.49, ALogP 1.89, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: YWRDIVXHYHFOLT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.35, ALogP 1.6, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): C=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: IHBGOWJVCCERSM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 429.5, ALogP 2.45, HBA 5, HBD 1, PSA 96.02, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1
InChIKey: WAZOFYYWAQHTQZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 391.49, ALogP 1.83, HBA 4, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): C=C(F)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: RYJDJXDAMLLKPL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 413.47, ALogP 2.35, HBA 5, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): C=C(C)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: OVXSVHQNHMVICI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.51, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C/C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: SHCJWHFUIJXQQX-WAYWQWQTSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.51, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.77
Compound (SMILES): C/C=C/C(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: SHCJWHFUIJXQQX-AATRIKPKSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.51, ALogP 2.44, HBA 5, HBD 1, PSA 96.02, QED 0.77