lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: PLVMEOKOYUKQTG-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 373.48, ALogP 3.18, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1F)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: MGFIOQPFNQQNNF-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated for 15 mins measured after 30 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 391.47, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(NCc1cccc(F)c1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: UGERNPMSSMEKOE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 125 uM NAM
Measurement: IC50 = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 391.47, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(NCc1ccc(F)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: UIJXNYLEYQRTSV-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 391.47, ALogP 3.32, HBA 3, HBD 2, PSA 78.51, QED 0.82
Compound (SMILES): O=C(NCc1ccc2nccn2c1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: XOQIENHRMZEKQO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mix was incubated for 15 minutes at room temperature, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 minutes at room temperature, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.47, ALogP 3.49, HBA 5, HBD 2, PSA 92.57, QED 0.53
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)OCc1cccnc1
InChIKey: MUFKBLNBTXLHIY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 125 uM NAM
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 368.41, ALogP 3.66, HBA 5, HBD 1, PSA 85.36, QED 0.74
Compound (SMILES): O=C(COc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: FVYHXZWAUONRPT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Competitive inhibition of Nampt (unknown origin) after 15 mins in presence of 125 uM NAM
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 368.41, ALogP 2.93, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): CCOC(=O)c1cc(Cl)nc(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: CEPNOUIHARAUEM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.33, ALogP 5.16, HBA 6, HBD 1, PSA 94.59, QED 0.38
Compound (SMILES): CC(C)c1noc(-c2cc(Cl)nc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2)n1
InChIKey: XMEYRMWCLMWUFX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as cAMP accumulation after 30 mins
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.38, ALogP 6.15, HBA 7, HBD 1, PSA 107.21, QED 0.3
Compound (SMILES): COC(=O)c1c[nH]c2ncccc12
InChIKey: XYRUNIAHPKBUJT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using ATP and ERK2 K54R as substrate after 60 to 80 mins by HTRF assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 176.17, ALogP 1.35, HBA 3, HBD 1, PSA 54.98, QED 0.67
Compound (SMILES): O=C(CN1CCN(CCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: IFYBWVINZZLKPU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.61, ALogP 3.86, HBA 7, HBD 1, PSA 87.91, QED 0.38
Compound (SMILES): O=C(CN1CCN(CCCOc2ccc3ccc(=O)oc3c2)CC1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: BQPITAWTQRMCJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins prior to substrate addition measured at 60 to 180 seconds by Ellman's method
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 526.64, ALogP 4.25, HBA 7, HBD 1, PSA 87.91, QED 0.27
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BRTOZFXRYMYSOF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human BCR-ABL1 (unknown origin) expressed in mouse 32D cells
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 479.59, ALogP 4.25, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ncc[nH]4)nc3)cnc12
InChIKey: ORFHOOYRQSXWRQ-PHZGNYQRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.52, ALogP 2.43, HBA 9, HBD 3, PSA 159.66, QED 0.35
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3cnn(-c4ccccc4)c3)cnc12
InChIKey: FUTGBNURKSJNDA-OHFIKTQHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 480.54, ALogP 2.83, HBA 9, HBD 2, PSA 135.91, QED 0.4
Compound (SMILES): Cn1ccc(-c2ccc(-c3cnc4c(N)nc([C@@H]5C[C@H]6CC[C@@H](C5)N6C(=O)c5nnc[nH]5)cn34)cn2)n1
InChIKey: WXGLBDJABWNETN-OSYLJGHBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.55, ALogP 2.44, HBA 10, HBD 2, PSA 148.8, QED 0.39
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)CO)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12
InChIKey: XRWVHPKHEAIWOF-OWZKRDHZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.53, ALogP 3.27, HBA 7, HBD 2, PSA 109.64, QED 0.49
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12
InChIKey: ZLCNPQUYKAHNGY-OWZKRDHZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.56, ALogP 3.71, HBA 8, HBD 2, PSA 130.98, QED 0.39
Compound (SMILES): Nc1ncc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: IAFQKPORIXBBDD-RSAXXLAASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): Nc1ncc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)s1.O=C(O)C(F)(F)F
InChIKey: IAFQKPORIXBBDD-XFULWGLBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 445.5, ALogP 1.78, HBA 8, HBD 3, PSA 138.09, QED 0.61
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: GZTPZSKNKZVAKJ-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507.5, ALogP 2.09, HBA 8, HBD 3, PSA 158.07, QED 0.44
Compound (SMILES): O=C(NC[C@@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(-c2noc(=O)[nH]2)cc1
InChIKey: GZTPZSKNKZVAKJ-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 507.5, ALogP 2.09, HBA 8, HBD 3, PSA 158.07, QED 0.44
Compound (SMILES): O=C(O)C1CCN(c2ccc(N3C[C@H](CNCc4ccc(-c5noc(=O)[nH]5)cc4)OC3=O)cc2)CC1
InChIKey: FJUJZGZXOCKUHP-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 493.52, ALogP 2.45, HBA 8, HBD 3, PSA 141, QED 0.43
Compound (SMILES): O=C(O)C1CCN(c2ccc(N3C[C@@H](CNCc4ccc(-c5noc(=O)[nH]5)cc4)OC3=O)cc2)CC1
InChIKey: FJUJZGZXOCKUHP-OAQYLSRUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 493.52, ALogP 2.45, HBA 8, HBD 3, PSA 141, QED 0.43
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: VZGXFAHKAWNQLO-FTBISJDPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.56, ALogP 2.51, HBA 7, HBD 3, PSA 138.05, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: VZGXFAHKAWNQLO-VZYDHVRKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 493.56, ALogP 2.51, HBA 7, HBD 3, PSA 138.05, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@H](CNCc4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: SOOTZKGTHQLOBA-BQAIUKQQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 479.58, ALogP 2.87, HBA 7, HBD 3, PSA 120.98, QED 0.29
Compound (SMILES): CC(=O)O.CCOC(=O)C1CCN(c2ccc(N3C[C@@H](CNCc4ccc(C(=N)N)cc4)OC3=O)cc2)CC1
InChIKey: SOOTZKGTHQLOBA-GNAFDRTKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 479.58, ALogP 2.87, HBA 7, HBD 3, PSA 120.98, QED 0.29
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: ZAJCVRCTKQSZOG-BDQAORGHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 465.51, ALogP 2.03, HBA 6, HBD 4, PSA 149.05, QED 0.36
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: ZAJCVRCTKQSZOG-VEIFNGETSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 465.51, ALogP 2.03, HBA 6, HBD 4, PSA 149.05, QED 0.36
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)cc1
InChIKey: QHNDQSFXGBRBLM-BOXHHOBZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 451.53, ALogP 2.39, HBA 6, HBD 4, PSA 131.98, QED 0.36
Compound (SMILES): Nc1cc(C(=O)NC[C@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)ccc1Cl
InChIKey: SOHDMFNLFYQDAN-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 472.93, ALogP 2.98, HBA 6, HBD 3, PSA 125.2, QED 0.55
Compound (SMILES): Nc1cc(C(=O)NC[C@@H]2CN(c3ccc(N4CCC(C(=O)O)CC4)cc3)C(=O)O2)ccc1Cl
InChIKey: SOHDMFNLFYQDAN-GOSISDBHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.93, ALogP 2.98, HBA 6, HBD 3, PSA 125.2, QED 0.55
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCC(C(=O)O)CC3)cc2)C(=O)O1)c1ccc(Cl)c(-c2noc(=O)[nH]2)c1
InChIKey: ZVUWJYVUOOSAAR-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of biotinylated fibrinogen from human glycoprotein 2b/3a receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 541.95, ALogP 2.74, HBA 8, HBD 3, PSA 158.07, QED 0.41
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccccc2)=NO1
InChIKey: BEEUFHHXCZXYSU-DCCUJTHKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 527.4, ALogP 5.27, HBA 5, HBD 2, PSA 97.22, QED 0.4
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccc3cccnc23)=NO1
InChIKey: DAXPHXLZKQMKFD-IHOKFDBFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 591.45, ALogP 5.49, HBA 6, HBD 3, PSA 129.98, QED 0.25
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccc3ccccc3c2)=NO1
InChIKey: JEESWEGVVIPPAQ-ZGAORZAOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 590.46, ALogP 6.09, HBA 5, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccs2)=NO1
InChIKey: UZMPGYHTIJXBAW-CPFIQGLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 546.43, ALogP 5, HBA 6, HBD 3, PSA 117.09, QED 0.37
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2nccs2)=NO1
InChIKey: BOKAXLYZKWWELS-KEJDIYNNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 547.42, ALogP 4.4, HBA 7, HBD 3, PSA 129.98, QED 0.38
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccnc2)=NO1
InChIKey: BPXDVWRODFHLPX-DQUNLGLBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 541.39, ALogP 4.34, HBA 6, HBD 3, PSA 129.98, QED 0.39
Compound (SMILES): CC(C)(C)C1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
InChIKey: ZZQVVTQOTXKPIG-CPFIQGLUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 520.41, ALogP 4.94, HBA 5, HBD 3, PSA 117.09, QED 0.48
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(C2CCCCC2)=NO1
InChIKey: SWPKTYJPTFAMPD-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.45, ALogP 5.47, HBA 5, HBD 3, PSA 117.09, QED 0.41
Compound (SMILES): CC1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
InChIKey: IRZPAURZPBUWNH-LBOXEOMUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 478.33, ALogP 3.91, HBA 5, HBD 3, PSA 117.09, QED 0.56
Compound (SMILES): CC(C1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1)c1ccccc1
InChIKey: QYLJGOVKEZPOFK-YBNQFPGOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 568.46, ALogP 5.7, HBA 5, HBD 3, PSA 117.09, QED 0.31
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(CCc2ccccc2)=NO1
InChIKey: WJPASWZVFKGVAF-CTLOQAHHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 568.46, ALogP 5.53, HBA 5, HBD 3, PSA 117.09, QED 0.3
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(C)CC(c3ccccc3)=NO2)C(=O)O)cc1
InChIKey: SOWGXKMKRWSXBM-QDLLFRBVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 488.54, ALogP 4.07, HBA 6, HBD 2, PSA 106.45, QED 0.47
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccc(Cl)c2)=NO1
InChIKey: WCSXEZCEQCEWMN-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 574.85, ALogP 5.59, HBA 5, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccccc2)=NO1
InChIKey: NFPVFKFQQWVUHN-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 540.4, ALogP 4.94, HBA 5, HBD 3, PSA 117.09, QED 0.37
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccccc2Cl)=NO1
InChIKey: SEXLQHVQFBNERW-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 574.85, ALogP 5.59, HBA 5, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2ccccc2F)=NO1
InChIKey: KJGIGJJWYWBTFI-LWAJAQLZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 558.39, ALogP 5.08, HBA 5, HBD 3, PSA 117.09, QED 0.36
Compound (SMILES): Cc1ccc(C2=NOC(C)(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)C2)cc1
InChIKey: IPHBDGKKCSWXIW-XYXHBKGXSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 554.43, ALogP 5.25, HBA 5, HBD 3, PSA 117.09, QED 0.35
Compound (SMILES): COc1ccccc1C1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
InChIKey: XCAHCYCIROCQHV-QDLLFRBVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 570.43, ALogP 4.95, HBA 6, HBD 3, PSA 126.32, QED 0.33
Compound (SMILES): COc1ccc(C2=NOC(C)(C(=O)N[C@@H](Cc3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)C(=O)O)C2)cc1OC
InChIKey: XBGGGQXCSZSXPP-TYKNXJODSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 600.46, ALogP 4.96, HBA 7, HBD 3, PSA 135.55, QED 0.3
Compound (SMILES): COc1cccc(OC)c1C1=NOC(C)(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)C1
InChIKey: WCFJGBKSAFVGBA-OORIHMLWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 600.46, ALogP 4.96, HBA 7, HBD 3, PSA 135.55, QED 0.3
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2c(Cl)cccc2Cl)=NO1
InChIKey: AVPIHYOGNDHDFW-SVQMELKDSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 609.29, ALogP 6.25, HBA 5, HBD 3, PSA 117.09, QED 0.28
Compound (SMILES): CC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CC(c2cccc3ncccc23)=NO1
InChIKey: NTAQJAJGEJPNHM-YJJLJQPASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at VLA-4 receptor in human U937 cells assessed as inhibition of VCAM-1 binding by MTT assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 591.45, ALogP 5.49, HBA 6, HBD 3, PSA 129.98, QED 0.25
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ncc[nH]4)nc3)cnc12
InChIKey: ORFHOOYRQSXWRQ-PHZGNYQRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.52, ALogP 2.43, HBA 9, HBD 3, PSA 159.66, QED 0.35
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3cnn(-c4ccccc4)c3)cnc12
InChIKey: FUTGBNURKSJNDA-OHFIKTQHSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 480.54, ALogP 2.83, HBA 9, HBD 2, PSA 135.91, QED 0.4
Compound (SMILES): Cn1ccc(-c2ccc(-c3cnc4c(N)nc([C@@H]5C[C@H]6CC[C@@H](C5)N6C(=O)c5nnc[nH]5)cn34)cn2)n1
InChIKey: WXGLBDJABWNETN-OSYLJGHBSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 495.55, ALogP 2.44, HBA 10, HBD 2, PSA 148.8, QED 0.39
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)CO)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12
InChIKey: XRWVHPKHEAIWOF-OWZKRDHZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.53, ALogP 3.27, HBA 7, HBD 2, PSA 109.64, QED 0.49
Compound (SMILES): Nc1nc([C@@H]2C[C@H]3CC[C@@H](C2)N3C(=O)c2nnc[nH]2)cn2c(-c3ccc(-c4ccccc4)nc3)cnc12
InChIKey: ZLCNPQUYKAHNGY-OWZKRDHZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.56, ALogP 3.71, HBA 8, HBD 2, PSA 130.98, QED 0.39
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](NC(=O)Nc1ccc(Br)cc1)C2
InChIKey: AMDBBNUYEDHZLS-ZSOGYDGISA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha-7 nAChR expressed in GH4C1-F7 cells assessed as effect on calcium influx by FLIPR
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.25, ALogP 3.2, HBA 2, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): Cc1nc(C(C)C)n([C@@H]2C[C@H]3CC[C@@H](C2)N3CC[C@H](NC(=O)C2CCC(F)(F)CC2)c2ccccc2)n1
InChIKey: PTUIAFZYMVYAII-QYOOZWMWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells assessed as inhibition of human HeLa-P4 cells binding to HIV1 gp160 expressing CHO cells by cell-cell fusion assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 513.68, ALogP 5.95, HBA 5, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NC[C@H]3CC[C@H](N)CC3)c2=O)cc1
InChIKey: ZMFLYRYPNJTGRJ-IYARVYRRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.57, ALogP 1.9, HBA 6, HBD 3, PSA 123.29, QED 0.6
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2[C@@H]3CC[C@H]2C[C@@H](Cc2ccc(F)cc2)C3)c1
InChIKey: XSCFHQOTZLKNDH-BBEFWCPCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 437.56, ALogP 5.03, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@H](N2CCCCC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVXMBFDDSNHMEA-ASRPOVPCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 526.57, ALogP 7.27, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@H](N(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MREQKXYHVPWIQW-NLPFKWBYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 486.5, ALogP 6.34, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC(C3CCC(=O)O3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HFXUYZQVCSUBMO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 610.64, ALogP 7.2, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCOC3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LDVRAJSZIPKJHL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 582.63, ALogP 7.28, HBA 3, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): CC1CCN([C@H]2CC[C@](NC(=O)C(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(c3ccccc3)CC2)CC1
InChIKey: HZLKQILBSBUCFK-BWQCZWHASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 540.59, ALogP 7.51, HBA 2, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCCO3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WCUJHRSBAKWJAP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 582.63, ALogP 7.43, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC(O)(Cc3ccccc3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BETCCFITWJNKCT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 632.69, ALogP 7.85, HBA 3, HBD 2, PSA 52.57, QED 0.26
Compound (SMILES): CC(C(=O)N[C@]1(c2ccccc2)CC[C@H](N2CCC(C3CCOC3(C)C)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JOPRCPKSWSXBTD-FRJQFDSNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 624.71, ALogP 8.31, HBA 3, HBD 1, PSA 41.57, QED 0.33
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CC2)CCC(C)(C)O3)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YFGXBMYNVZFVNN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 610.68, ALogP 8.21, HBA 3, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CC(C(=O)NC1(c2ccccc2)CCC(N2CCC(C3CCOC3=O)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TYZXLZNJKGHJKW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 610.64, ALogP 7.06, HBA 4, HBD 1, PSA 58.64, QED 0.28
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: SWWBPPHPGINSED-VXCBRZSCSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCC[C@H](C)O)CC[C@@H]23)C[C@H]1O
InChIKey: SWWBPPHPGINSED-DKOAIGLASA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc2c1Oc1c(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)cccc1C2(C)C)C(=O)O
InChIKey: NTHJTKDCNQTFHX-AVYPCKFXSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition constant (Ki) against trypsin enzyme.
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 539.59, ALogP 2.66, HBA 6, HBD 5, PSA 171.13, QED 0.32
Compound (SMILES): CCCCCCCC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: IQNGGJYKFADFHE-HSZRJFAPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 448.59, ALogP 4.1, HBA 6, HBD 2, PSA 105.59, QED 0.27
Compound (SMILES): CCCC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KDSNJNDUIRTNNR-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 392.48, ALogP 2.54, HBA 6, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C/CCCCC(=O)O
InChIKey: HNBLUNXZQNJFRB-MDSMHWOXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 294.44, ALogP 4.63, HBA 2, HBD 2, PSA 57.53, QED 0.3
Compound (SMILES): CCCN(C(C)C)[C@@H]1COc2cccc(C(C)=O)c2C1
InChIKey: ZYESZLRISGYBQK-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 275.39, ALogP 3.31, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: HSIWCIOUGIRMGE-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 276.38, ALogP 2.21, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): CCCN(CCC)[C@@H]1COc2cccc(C(=O)NC(C)C)c2C1
InChIKey: ZHZCEXHTNIXXPU-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptor by measuring its ability to displace [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes + cortex
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 318.46, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCCN[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: KARBJGIUTPWBET-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 98.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 234.3, ALogP 1.09, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CCCN(C(C)C)[C@@H]1COc2cccc(OC)c2C1
InChIKey: NUJFNTUXLCZJNS-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptor by measuring its ability to displace [3H]-8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes+cortex
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 263.38, ALogP 3.12, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(C(=O)NC)c2C1
InChIKey: CADNWDWVMFMZHL-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 469.63, ALogP 3.55, HBA 5, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(C(=O)OC)c2C1
InChIKey: FQVJYXWHSJKBKK-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 291.39, ALogP 2.9, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCN(C1CCCC1)[C@H]1COc2cccc(C(=O)OC)c2C1
InChIKey: RXVVCBGRMDHPBU-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 317.43, ALogP 3.43, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CC(C)N[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: FVAVMEQKDWJQEM-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 234.3, ALogP 1.09, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CCCN(C1CCCC1)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: RPTJAEIJXWMLAQ-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 302.42, ALogP 2.74, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CCCN(C1CCCC1)[C@@H]1COc2cccc(C(=O)NC)c2C1
InChIKey: RBIWHXJAJFWHKW-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 316.45, ALogP 3, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCN(CC(C)C)[C@H]1COc2cccc(C(=O)NC)c2C1
InChIKey: YSLFMSHDAKOHLB-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity at 5-HT1A receptors assayed by displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 304.43, ALogP 2.72, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(P(=O)(O)O)c(P(=O)(O)O)c3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: ISXHQHYNWHTIPR-HDJSIYSDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 551.48, ALogP 1.97, HBA 9, HBD 7, PSA 208.74, QED 0.21
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(P(=O)(O)O)P(=O)(O)O)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: WHXKTVSWDUZJKV-JCNLHEQBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-mediated dentine resorption in rabbit-osteoclast assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 565.51, ALogP 3.72, HBA 9, HBD 7, PSA 208.74, QED 0.19
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(N3CCC[C@H]3CO)nc21
InChIKey: HEZJNVQXFLZZTE-INIZCTEOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 434.47, ALogP 4, HBA 7, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): CC(C)n1cnc2c(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: ZMSXDRQYBLCVFN-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.46, ALogP 5.02, HBA 7, HBD 2, PSA 79.1, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(C(F)(F)F)cc3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: HTCAEWAQOMTHDW-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 434.47, ALogP 4, HBA 7, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): COc1ccccc1CNc1nc(N2CCC[C@@H]2CO)nc2c1ncn2C(C)C
InChIKey: WMXQUPLTFMNUFT-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 396.5, ALogP 2.99, HBA 8, HBD 2, PSA 88.33, QED 0.63
Compound (SMILES): COc1cc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)cc(OC)c1
InChIKey: LOZDSCZKJJCSPQ-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 426.52, ALogP 3, HBA 9, HBD 2, PSA 97.56, QED 0.57
Compound (SMILES): CC(C)n1cnc2c(NCc3cccc(Br)c3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: TXTSLHCNXKTEFF-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.37, ALogP 3.74, HBA 7, HBD 2, PSA 79.1, QED 0.6
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc4c(c3)OCO4)nc(N3CCC[C@@H]3CO)nc21
InChIKey: VRDKLNRDIJUZRH-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.48, ALogP 2.71, HBA 9, HBD 2, PSA 97.56, QED 0.64
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)cc1
InChIKey: KTBJYVKCWKFJRD-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.5, ALogP 2.99, HBA 8, HBD 2, PSA 88.33, QED 0.63
Compound (SMILES): CC(C)[C@H](CO)Nc1nc(NCc2ccc3c(c2)OCO3)c2ncn(C(C)C)c2n1
InChIKey: FAKXYOVGFPXTQO-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.49, ALogP 3.18, HBA 9, HBD 3, PSA 106.35, QED 0.52
Compound (SMILES): COc1cccc(CNc2nc(N3CCC[C@@H]3CO)nc3c2ncn3C(C)C)c1
InChIKey: IRQMNWMHOGFYAZ-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of cyclin-dependent kinase 1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.5, ALogP 2.99, HBA 8, HBD 2, PSA 88.33, QED 0.63
Compound (SMILES): CC(C)n1cnc2c(NCc3ccc(Cl)cc3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: KMXQXOQQGANJGB-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.91, ALogP 3.63, HBA 7, HBD 2, PSA 79.1, QED 0.66