lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(Nc2nc(N3CCOCC3)nc(-n3cccn3)n2)c1
InChIKey: VNVRMVFZWARUCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 357.81, ALogP 2.29, HBA 8, HBD 1, PSA 80.99, QED 0.77
Compound (SMILES): Cc1nccn1-c1nc(-c2cccc(O)c2)nc(N2CCOCC2)n1
InChIKey: UNUGKBSCAVJWQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 338.37, ALogP 1.57, HBA 8, HBD 1, PSA 89.19, QED 0.78
Compound (SMILES): Cc1nccn1-c1nc(-c2cnc(N)nc2)nc(N2CCOCC2)n1
InChIKey: CXMFAGNDMKVUMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 339.36, ALogP 0.24, HBA 10, HBD 1, PSA 120.76, QED 0.71
Compound (SMILES): CCc1nccn1-c1nc(-c2cccc3[nH]ccc23)nc(N2CCOCC2)n1
InChIKey: KSXKHJWAISWHSH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.44, ALogP 2.6, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): CCc1cc(C(F)(F)F)nn1-c1nc(-c2cccc3[nH]ccc23)nc(N2CCOCC2)n1
InChIKey: CIOQQBODAJMFKD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 443.43, ALogP 3.62, HBA 7, HBD 1, PSA 84.75, QED 0.52
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)nc(-n3ccnc3C)n2)c2cc[nH]c12
InChIKey: JNFCYFOVXWKHNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 375.44, ALogP 2.66, HBA 7, HBD 1, PSA 84.75, QED 0.59
Compound (SMILES): CC1(C)c2ccc(C3CCN(C4CC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: BMDPGNPXJLGRNG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.53, ALogP 5.25, HBA 3, HBD 1, PSA 59.89, QED 0.63
Compound (SMILES): CC1(C)c2ccc(C3CCN(C4COC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: BEDCQQQSSFVMSE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 4.49, HBA 4, HBD 1, PSA 69.12, QED 0.66
Compound (SMILES): CC1(C)c2ccc(N3CCN(C4CC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: XBYKYBGMXNLGRZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.52, ALogP 4.19, HBA 4, HBD 1, PSA 63.13, QED 0.69
Compound (SMILES): CC1(C)c2ccc(N3CCN(C4COC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: RBSAMVNHONKHPO-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 426.52, ALogP 3.43, HBA 5, HBD 1, PSA 72.36, QED 0.68
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: ZRQHFJCEWQABGC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.58, ALogP 4.76, HBA 4, HBD 1, PSA 63.13, QED 0.64
Compound (SMILES): CCc1cc2c(cc1N1CCN(C3CCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: NNOQDCPCPZUPJA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 452.6, ALogP 5.15, HBA 4, HBD 1, PSA 63.13, QED 0.6
Compound (SMILES): CC1(C)c2cc(N3CCC(N4CCOCC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIKey: OVRQGEYZDUHJNZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 454.57, ALogP 4.21, HBA 5, HBD 1, PSA 72.36, QED 0.63
Compound (SMILES): Cc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: GXWLTJGZFHXMSX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.6, ALogP 4.52, HBA 5, HBD 1, PSA 72.36, QED 0.6
Compound (SMILES): CCCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: RTXGTUWRJFXBLJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET using Bio-HER2tide as substrate by TR-FRET assay in presence of 50 uM of ATP
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 496.66, ALogP 5.16, HBA 5, HBD 1, PSA 72.36, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: TVAZCOBMNDAYMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 402.56, ALogP 3.95, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)C2(c3ccc(NS(C)(=O)=O)cc3)CC2)cc1
InChIKey: WYFHMAYTPGRAGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 400.54, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)C(C)(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: XFWGKHADUBPWFF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 420.55, ALogP 4.09, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): COc1cc(C(C)(C)C(=O)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: XJQFLVIDXNPJKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 432.59, ALogP 3.96, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COc1cc(C2(C(=O)NCc3ccc(C(C)(C)C)cc3)CC2)ccc1NS(C)(=O)=O
InChIKey: AWHCEFVPPXQCPV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.57, ALogP 3.71, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CC(NC(=O)Cc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: CCDVJVRCTNQEOE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.52, ALogP 3.91, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(NC(=O)CCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PZBFWVXPFCYQDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.55, ALogP 4.3, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CC(NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: MGIAWEQCVGZBOI-MDWZMJQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 418.53, ALogP 4.39, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C(=O)NCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XVKVWVSICFWXTJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 384.86, ALogP 3.27, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CC(C(=O)NCc1ccc(Br)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JKMIMEQWJAPXHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.31, ALogP 3.38, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CC(C(=O)NCc1ccc(I)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VPPQINADSXUMDZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 476.31, ALogP 3.22, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): CC(C(=O)NCc1ccc(Cl)c(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JIQONNXVXZOTSM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.31, ALogP 3.92, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RTCONTPQCAAPGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 418.41, ALogP 3.64, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): COc1ccc(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: WZDAWIGJXMPIOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.44, ALogP 2.63, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: ZVWOYFINMRDWKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 364.44, ALogP 2.93, HBA 3, HBD 2, PSA 75.27, QED 0.83
Compound (SMILES): CC(C)c1ccc(CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIKey: CHKDHCHIZLAWCO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.5, ALogP 3.74, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CC(C(=O)NCc1ccc(C2CC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AKXKHUJXVDJZEQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 390.48, ALogP 3.49, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): CC(C(=O)NCc1ccc(C2C=CCC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: XLVSBBAKCTYGEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 416.52, ALogP 4.05, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(C(=O)NCc1ccc(C2CCCC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KUJXVPHLRPKHHL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 418.53, ALogP 4.27, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): CC(C(=O)NCc1ccc(C2CCCCC2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BIUPXCVGRCQZHA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 432.56, ALogP 4.66, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): CC(C(=O)NCc1ccc(-c2ccccc2)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BBXCMDOREOIVNU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 426.51, ALogP 4.28, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1Br)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OGEDZPMLQBXECY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 485.42, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1C#N)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IVZCTPOSLHYVDI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 431.53, ALogP 3.79, HBA 4, HBD 2, PSA 99.06, QED 0.73
Compound (SMILES): CC(C(=O)NCc1ccc2ccccc2c1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: OGHRHBJWRKPAEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 400.48, ALogP 3.77, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): CC(C(=O)NCCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: QERPRXOXUGPMNH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 420.55, ALogP 3.96, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): Cc1ccc(CCCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: JYJFYPANGZFUDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.52, ALogP 3.67, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1ccc(CCCNC(=O)[C@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: JYJFYPANGZFUDB-MRXNPFEDSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 406.52, ALogP 3.67, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1ccc(CCCNC(=O)[C@@H](C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: JYJFYPANGZFUDB-INIZCTEOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 406.52, ALogP 3.67, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): Cc1ccc(/C=C/CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: OQYCEXVXYNTZJY-AATRIKPKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.51, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CC(C(=O)NCCCc1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BMBZWMQGQVEOCP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.91, ALogP 3.7, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(n2)C=CC(C)(C)O3)C2CCC2)cc1OC
InChIKey: CQGIUFASDNXPRB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 444.55, ALogP 4.03, HBA 6, HBD 0, PSA 77.96, QED 0.64
Compound (SMILES): CNc1cncc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)n1
InChIKey: DARCJPMHPYRUAA-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 1.66, HBA 8, HBD 2, PSA 111.61, QED 0.7
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NCCc3cccnc3)n2)c2c(N)ncnc21
InChIKey: WMUOCKJUZCEMCY-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 402.46, ALogP 2.67, HBA 9, HBD 2, PSA 124.5, QED 0.45
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccccc3)n2)c2c(N)ncnc21
InChIKey: DINCQWMGMYFLCH-IEBWSBKVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.54, ALogP 4.36, HBA 8, HBD 2, PSA 111.61, QED 0.43
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: IRUKUIBQFXFZTM-IEBWSBKVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 459.53, ALogP 4.5, HBA 8, HBD 2, PSA 111.61, QED 0.41
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N(C)[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: RJLIHNHRYRDQHO-WIYYLYMNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 473.56, ALogP 4.53, HBA 8, HBD 1, PSA 102.82, QED 0.41
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3COC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: YXZBQCQAYNRRFP-IEBWSBKVSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 461.5, ALogP 3.35, HBA 9, HBD 2, PSA 120.84, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCO[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: GBNXVWADDOZSLG-VGOFRKELSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 461.5, ALogP 3.7, HBA 9, HBD 2, PSA 120.84, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CNC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: RXQBATCWIIRYFZ-SJLPKXTDSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 460.52, ALogP 2.92, HBA 9, HBD 3, PSA 123.64, QED 0.38
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: BPVKBARHCLRGKI-DYESRHJHSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 460.52, ALogP 3.27, HBA 9, HBD 3, PSA 123.64, QED 0.37
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN(C=O)[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIKey: TZOLUHQWLXJGBH-XMSQKQJNSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 488.53, ALogP 3.14, HBA 9, HBD 2, PSA 131.92, QED 0.3
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccc(F)cc1
InChIKey: PLZWVXKEQYGKTJ-AUSIDOKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 502.55, ALogP 3.53, HBA 9, HBD 2, PSA 131.92, QED 0.38
Compound (SMILES): CC(=O)N1CC[C@@H](Nc2cncc(C(=O)c3cn(C(C)C)c4ncnc(N)c34)n2)[C@H]1c1ccccc1
InChIKey: WAJYOJVNNBMVIM-AUSIDOKSSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant human His-tagged PDK1 catalytic domain using Ac-Sox-PKTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIAD-NH2 as substrate by fluorescence-based spectrophotometry
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 484.56, ALogP 3.39, HBA 9, HBD 2, PSA 131.92, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: BFZLDRFGXXMKES-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.48, ALogP 4.63, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)Cc2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: UNYBBLITYOSZKC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 444.49, ALogP 4.58, HBA 7, HBD 2, PSA 94.6, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)Cc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)c1
InChIKey: OOXUOKDYYPUDQY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.48, ALogP 4.63, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)NCc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: UZYXETLFKQALDE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.49, ALogP 4.77, HBA 7, HBD 2, PSA 103.83, QED 0.39
Compound (SMILES): COc1cccc(S(=O)(=O)NCc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: DTHOTEZEHTUKLO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.53, ALogP 3.93, HBA 8, HBD 1, PSA 108.87, QED 0.38
Compound (SMILES): COc1cccc(C(=O)NCc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: RYLLQWXUGUNWBE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.48, ALogP 4.38, HBA 7, HBD 1, PSA 91.8, QED 0.43
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: MSJCVIDKNLTFQF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.48, ALogP 4.38, HBA 7, HBD 1, PSA 91.8, QED 0.43
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: OVTHZKRCTBBAOW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.48, ALogP 4.63, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): COc1cccc(COc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: XYFGHOWVIROTAV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.45, ALogP 5.03, HBA 7, HBD 0, PSA 71.93, QED 0.4
Compound (SMILES): CCc1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)n[nH]1
InChIKey: HWXPNIATGYCXGR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.47, ALogP 3.91, HBA 7, HBD 2, PSA 111.25, QED 0.43
Compound (SMILES): CCn1ccc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)n1
InChIKey: WWSUCZQRKHASNA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cn[nH]c4)cc3)c2cc1OC
InChIKey: YVYMHSPGVOWRQC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 405.41, ALogP 3.34, HBA 7, HBD 2, PSA 111.25, QED 0.48
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C)c4)cc3)c2cc1OC
InChIKey: RNIJHXFMJVFHLF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.44, ALogP 3.35, HBA 8, HBD 1, PSA 100.39, QED 0.49
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ncnc4cc(OC)c(OC)cc34)cc2)cn1
InChIKey: BJTVHTAPKJNNGR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.47, ALogP 3.84, HBA 8, HBD 1, PSA 100.39, QED 0.45
Compound (SMILES): CCn1cc(NC(=O)Cc2ccc(Oc3ccnc4cc(OC)c(OC)cc34)cc2)cn1
InChIKey: MMCWBZCSGNCOMQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta phosphorylation by cell based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 432.48, ALogP 4.44, HBA 7, HBD 1, PSA 87.5, QED 0.44
Compound (SMILES): COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC
InChIKey: TWYCZJMOEMMCGC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.5, ALogP 4.4, HBA 8, HBD 1, PSA 100.39, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC
InChIKey: FQGHYVHLTQUXGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 446.51, ALogP 4.35, HBA 8, HBD 2, PSA 103.19, QED 0.41
Compound (SMILES): CN(Cc1ccncc1)C(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: RNUQVLPAAPSKGH-LJAQVGFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 3.95, HBA 5, HBD 1, PSA 65.9, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1)c1ccncc1
InChIKey: SYUFFODKYFQNKR-PBBNMVCDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.57, ALogP 4.17, HBA 5, HBD 2, PSA 74.69, QED 0.55
Compound (SMILES): O=C(NCc1ccnc2ccccc12)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: BLVTYAOGMSRRPZ-YTTGMZPUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 503.6, ALogP 4.77, HBA 5, HBD 2, PSA 74.69, QED 0.38
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IUJKVSRFVDSMJK-MHZLTWQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 3.93, HBA 5, HBD 2, PSA 74.69, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: FJMHXOYGOGYKAU-LJAQVGFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.55, ALogP 4.22, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIKey: IPGBSWJQXVYQBT-PMERELPUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.65, ALogP 3.62, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIKey: GQZCCXOGTHJTFK-PMERELPUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 4.23, HBA 5, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): CS(=O)(=O)Oc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIKey: IFVVAVDCKGJFSK-PMERELPUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 546.65, ALogP 3.56, HBA 7, HBD 2, PSA 105.17, QED 0.34
Compound (SMILES): N#Cc1cccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c1
InChIKey: BJMJYODXDWMFDH-PMERELPUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.56, ALogP 4.09, HBA 5, HBD 2, PSA 85.59, QED 0.54
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)nc1
InChIKey: YQMHKWPHLMVWLN-LJAQVGFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 3.62, HBA 6, HBD 2, PSA 83.92, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)cc1OC
InChIKey: BDWCIDSXORGMEX-HKBQPEDESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 512.61, ALogP 4.23, HBA 6, HBD 2, PSA 80.26, QED 0.46
Compound (SMILES): COc1cc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)cc(OC)c1
InChIKey: DBVCMEXOYUZQJM-HKBQPEDESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 512.61, ALogP 4.23, HBA 6, HBD 2, PSA 80.26, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)c(OC)c1
InChIKey: WBHJOSGWNQHLCM-HKBQPEDESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 512.61, ALogP 4.23, HBA 6, HBD 2, PSA 80.26, QED 0.46
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: DCRZEJJUPRPPOS-LJAQVGFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.54, ALogP 4.36, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): Cc1cc(CN(C)C(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)on1
InChIKey: HVWVSAVLGKOEBY-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 471.56, ALogP 3.86, HBA 6, HBD 1, PSA 79.04, QED 0.57
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: PLYGOFXFDNGSQZ-LJAQVGFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 458.6, ALogP 4.6, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: OINRDKHSDNWICI-NDEPHWFRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 4.35, HBA 4, HBD 2, PSA 61.8, QED 0.69
Compound (SMILES): CC(C)NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: OPHMVUHOAQVGHE-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 3.43, HBA 4, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): CC[C@@H](C)NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: CFEBEGNWVYAYDX-BCHFMIIMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.54, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: CWFNNQMBLVACQD-QHCPKHFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 2.65, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: QYNYVCREJAXCIU-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.41, ALogP 2.99, HBA 4, HBD 2, PSA 70, QED 0.82
Compound (SMILES): OCc1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: QAQSNNOKIPKADY-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 2.78, HBA 4, HBD 2, PSA 52.93, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: QOKVSISTOJSNTA-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 3.46, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: JKWGAOMOBSWCRX-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.43, ALogP 2.39, HBA 4, HBD 2, PSA 75.79, QED 0.82
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: ACFGWGVCEQHPKH-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.48, ALogP 2.99, HBA 4, HBD 1, PSA 53.01, QED 0.82
Compound (SMILES): CONC(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: HPKSKDNLXCDEMU-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.46, ALogP 2.58, HBA 5, HBD 2, PSA 71.03, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: ROSHPMUADVBKAX-QHCPKHFHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 3.25, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: MLCYWTZZAGWMNW-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.51, ALogP 2.66, HBA 5, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): C[S+]([O-])c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: BWRWARXRSYCARL-YMQLSTQVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.5, ALogP 3.02, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: SBZWCADMWCTYJD-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 397.5, ALogP 2.69, HBA 5, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CNS(=O)(=O)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: LBUIUPMSHUKSPO-QFIPXVFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.51, ALogP 2.2, HBA 5, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: RMPYEISUTHEMLW-NDEPHWFRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.59, ALogP 3.11, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: WHUKRVZMYYJSJL-NDEPHWFRSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 2.44, HBA 6, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): CC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: IERBLZLEQYZHMU-LJAQVGFWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.6, ALogP 3.03, HBA 5, HBD 2, PSA 82.11, QED 0.65
Compound (SMILES): O=C(NC1CCN(C(=O)C2CC2)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: LIYRHLZYJZBQCM-HKBQPEDESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 3.42, HBA 5, HBD 2, PSA 82.11, QED 0.6
Compound (SMILES): CNC(=O)N1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1
InChIKey: QAOWEZMLHINPHR-LJAQVGFWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 2.82, HBA 5, HBD 3, PSA 94.14, QED 0.56
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: BVTIVQKMMMOOTF-PMERELPUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 3.64, HBA 5, HBD 2, PSA 65.04, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: OMQWCWIEQOEJBD-MHZLTWQESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63