lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(CCCN1CCCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: FPDLYMXLPOEFDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 327.86, ALogP 4.75, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cl.O=C(CCCN1CCCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: FPDLYMXLPOEFDP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor by liquid scintillation counting method
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.86, ALogP 4.75, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CN(C)c1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIKey: FBNPLKRFKVCBOE-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 383.49, ALogP 1.67, HBA 5, HBD 2, PSA 65.04, QED 0.73
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4ccncc4[nH]3)n[nH]c2c1
InChIKey: FAXXJQZGWUAADG-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.37, ALogP 3.88, HBA 5, HBD 3, PSA 99.71, QED 0.45
Compound (SMILES): Cc1cccc2cc(C(C)Nc3ncnc4[nH]cnc34)n(-c3cccc(F)c3)c(=O)c12
InChIKey: VGOHZLCNLVUERR-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 414.44, ALogP 4.28, HBA 6, HBD 2, PSA 88.49, QED 0.46
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)nc(N(C)CCO)nc2c1
InChIKey: LVUKKEYRCNIDFK-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 538.7, ALogP 4.83, HBA 7, HBD 3, PSA 93.62, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccccc1OCC(=O)NCC(O)CN1Cc2ccccc2C1
InChIKey: ZFGQJGOJKCINNR-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human fetal brain FLAG-tagged PRMT5/full length human testis 6His-tagged MEP50 expressed in baculovirus infected insect Sf9 cells using human histone H4 (1 to 15 residues) as substrate preincubated for 30 mins followed by [3H]-SAM addition
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 404.49, ALogP 0.96, HBA 6, HBD 2, PSA 95.94, QED 0.68
Compound (SMILES): Cc1ccc2c(N[C@H](C)c3ccc(NC(=O)c4ccc(Cl)nc4)cc3)nc(N(C)C)nc2c1
InChIKey: FDVIIYLZXNBDQS-MRXNPFEDSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 460.97, ALogP 5.48, HBA 6, HBD 2, PSA 83.04, QED 0.37
Compound (SMILES): O=C(CCCCNC1=NCCN1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NBFYQDLZBZGXPB-ZEQRLZLVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of human integrin alpha5beta1-mediated human SW480 cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.7, ALogP 1.31, HBA 8, HBD 5, PSA 169.3, QED 0.22
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2cc(I)ccc2n1
InChIKey: OTSATXCTGPMHFD-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 541.37, ALogP 5.3, HBA 5, HBD 2, PSA 70.15, QED 0.32
Compound (SMILES): COc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: LIWBWRJYFSMOMK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.54, ALogP 4.59, HBA 9, HBD 2, PSA 121.08, QED 0.34
Compound (SMILES): COC(=O)N1CC[C@H](N2CCc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1
InChIKey: MEVNCKOAEZKXHF-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human PI3K p110delta/p85alpha using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 15 mins followed by addition of ATP and measured after 30 mins by fluorescence polarisation assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 426.48, ALogP 0.56, HBA 10, HBD 1, PSA 122.83, QED 0.74
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4F)oc23)[C@H](O)C1
InChIKey: MADUTGUALSLNOW-YVEFUNNKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human His6-tagged CDK9/cyclin T1 expressed in baculovirus infected sf9 cells using GST-CTD as substrate after 10 mins in presence of [gamma-32P]ATP by SDS-PAGE analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 385.39, ALogP 2.79, HBA 6, HBD 3, PSA 94.14, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4C(=O)O)ccc3o2)cc1
InChIKey: INRTVDROQCXLEM-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.6, ALogP 4.49, HBA 8, HBD 4, PSA 192.97, QED 0.19
Compound (SMILES): COc1cc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)ccc1Cl
InChIKey: HWQYWARMKZRDHI-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 537.02, ALogP 5.71, HBA 8, HBD 1, PSA 100.85, QED 0.3
Compound (SMILES): CN1CCC[C@H]1COc1cc(O)cc(C#CCCCCO)c1
InChIKey: BOJVQTHQAYWLPO-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2-nACHR in rat cerebral cortex membranes preincubated for 30 mins followed by overnight incubation with [3H]-epibatine
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 303.4, ALogP 2.38, HBA 4, HBD 2, PSA 52.93, QED 0.63
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(C#N)cc32)C(=O)N1CC(F)(F)F
InChIKey: XLAANMGBSWWGLO-OHPPIPJNSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]hCGRP from human recombinant CGRP receptor expressed in HEK293 cell membranes incubated for 3 hrs by scintillation counting method
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 574.56, ALogP 3.4, HBA 6, HBD 2, PSA 128.08, QED 0.49
Compound (SMILES): C/C=C/c1ccc2nc(N(C)C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3)c2c1
InChIKey: WLBYUHHEOYDONA-SNAWJCMRSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.54, ALogP 5.73, HBA 5, HBD 2, PSA 70.15, QED 0.37
Compound (SMILES): Cc1ccc2nc(N3CCC(N4CCCC4)CC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: JYCJFPNHRMLHDX-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 617.84, ALogP 6.47, HBA 7, HBD 2, PSA 76.63, QED 0.22
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc(-c4nc5cc(NS(=O)(=O)c6ccc7oc(=O)ccc7c6)ccc5o4)cc3)ccc2o1
InChIKey: MMVGIVQETRTPBS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by malachite green dye based fluorescence assay
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 641.64, ALogP 5.31, HBA 10, HBD 2, PSA 178.79, QED 0.22
Compound (SMILES): CC(C)Oc1ncnc2[nH]cc(/C=C/C(N)=O)c12
InChIKey: YQZZHUQLRWPXNZ-ONEGZZNKSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 246.27, ALogP 1.24, HBA 4, HBD 2, PSA 93.89, QED 0.79
Compound (SMILES): Cc1ccc2nc(N3CCCC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: HKSDCISEGHSAGG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2265 nM (pChEMBL 5.639999866485596)
Descriptors: MW 534.71, ALogP 6, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): CCc1ccc(/N=C2\S/C(=C\c3ccnc(NC(=O)CCN)c3)C(=O)N2C)cc1
InChIKey: SZHBLQHIMVPWLH-GXRVDCRFSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B/INCENP (unknown origin) using biotinylated STK2 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.52, ALogP 3.17, HBA 6, HBD 2, PSA 100.68, QED 0.71
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cnn(CCO)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: ISKFTPLVPSNABN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 3.23, HBA 10, HBD 2, PSA 129.67, QED 0.35
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]nc(C#N)c34)n(-c3ccccc3)c(=O)c12
InChIKey: OASPCLUMEHMUQH-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.46, ALogP 4.01, HBA 7, HBD 2, PSA 112.28, QED 0.45
Compound (SMILES): COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CC4CCC(C3)N4CC(=O)N(C)CCO)cc12
InChIKey: CGEUURRBNDALAU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: LANCE ULight TR-FRET Kinase Assay: CDK9 enzyme activities were measured using LANCE ULight TR-FRET kinase assay reagents (PerkinElmer, Waltham, Mass.). Compounds were directly added in 100% DMSO to white low volume assay plates (Perkin Elmer Proxiplate 6008289) using a Labcyte Echo acoustic dispenser. Assay reagents in serine/threonine kinase assay buffer containing 20 mM HEPES, 10 mM MgCl2, 100 mM Na3VO4, and 0.0075% Triton X-100. were added for final reaction mixture concentrations of 1000 μM ATP, 100 nM U-light MBP peptide (Perkin Elmer TRF0109M) and reaction initiated with 4 nM CDK9/Cyclin T1 (Carna Biosciences 04-110). The kinase reaction was carried out for 30 minutes before addition of stopping buffer to a final of 20 mM EDTA and 0.5 nM of LANCE Ultra Europium anti-phospho-MBP antibody (PerkinElmer TRF0201M) in LANCE detection buffer (PerkinElmer CR97-100). The reaction was equilibrated for 1 hour and the signal read in the Perkin Elmer Envision in TR-FRET mode (excitation at 320 nm and emission at 615/665 nm).
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 464.54, ALogP 3.45, HBA 5, HBD 2, PSA 81.69, QED 0.56
Compound (SMILES): COC(=O)/C(C)=C/c1c[nH]c2ncnc(OCC(C)C)c12
InChIKey: OUAQOOWAHVGVHU-BJMVGYQFSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43318
Assay: Inhibition of kinase tracer-236 binding to full length recombinant human His-tagged TAK1-TAB1 expressed in baculovirus by FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 289.34, ALogP 2.57, HBA 5, HBD 1, PSA 77.1, QED 0.68
Compound (SMILES): CNc1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2cc(C)cc(C)c2n1
InChIKey: WXERZXUWPZGDIH-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 446.94, ALogP 5.2, HBA 6, HBD 3, PSA 91.83, QED 0.35
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccc(-c3cc4ccccc4o3)cc2n1
InChIKey: CHWDFATUFMGIJS-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 531.59, ALogP 7.11, HBA 6, HBD 2, PSA 83.29, QED 0.23
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)c2ccccc2n1
InChIKey: XYJBYBBBGUHPTG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 4279 nM (pChEMBL 5.369999885559082)
Descriptors: MW 430.49, ALogP 5.09, HBA 5, HBD 3, PSA 82.18, QED 0.4
Compound (SMILES): COc1cc(O)ccc1-c1ccc2c(-c3nc4ccncc4[nH]3)n[nH]c2c1
InChIKey: FAXXJQZGWUAADG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.37, ALogP 3.88, HBA 5, HBD 3, PSA 99.71, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2cn3ccncc3n2)ccc1O
InChIKey: LTBLHTBAQGVTGV-UHFFFAOYSA-N
Target: Casein kinase I delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1 delta/epsilon (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.25, ALogP 1.2, HBA 5, HBD 2, PSA 93.51, QED 0.72
Compound (SMILES): O=C(CCCCNC1=NCCN1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NBFYQDLZBZGXPB-ZEQRLZLVSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human integrin alphaVbeta8-mediated human SNB19 cell adhesion to recombinant human TGFbeta1 LAP preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.7, ALogP 1.31, HBA 8, HBD 5, PSA 169.3, QED 0.22
Compound (SMILES): Cc1cc(O)c(Cl)cc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: DTBQJHPUJVUHNS-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 374.83, ALogP 5.44, HBA 3, HBD 3, PSA 77.59, QED 0.38
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3C(N)=O)n(C3CC3)c(=O)c12
InChIKey: GXJSOAWQXDTDMG-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 2.29, HBA 7, HBD 3, PSA 128.92, QED 0.62
Compound (SMILES): O=c1ccc2cc(S(=O)(=O)Nc3ccc(-c4nc5cc(NS(=O)(=O)c6ccc7oc(=O)ccc7c6)ccc5o4)cc3)ccc2o1
InChIKey: MMVGIVQETRTPBS-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 641.64, ALogP 5.31, HBA 10, HBD 2, PSA 178.79, QED 0.22
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cnn(CCO)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: ISKFTPLVPSNABN-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.57, ALogP 3.23, HBA 10, HBD 2, PSA 129.67, QED 0.35
Compound (SMILES): O=C(CCCCNC1=NCCN1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NBFYQDLZBZGXPB-ZEQRLZLVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human wild type integrin alphaVbeta5-mediated human SW480 cell adhesion to vitronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.7, ALogP 1.31, HBA 8, HBD 5, PSA 169.3, QED 0.22
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: SGWLRDAOCLITOM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 446.56, ALogP 4.73, HBA 9, HBD 2, PSA 102.67, QED 0.42
Compound (SMILES): COc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: LIWBWRJYFSMOMK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 522.54, ALogP 4.59, HBA 9, HBD 2, PSA 121.08, QED 0.34
Compound (SMILES): COc1cc(-c2nn(Cc3cc4cccc(C)c4c(=O)n3-c3ccccc3C)c3ncnc(N)c23)ccc1Cl
InChIKey: HWQYWARMKZRDHI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.02, ALogP 5.71, HBA 8, HBD 1, PSA 100.85, QED 0.3
Compound (SMILES): Cc1cc(O)c(Cl)cc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: DTBQJHPUJVUHNS-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 374.83, ALogP 5.44, HBA 3, HBD 3, PSA 77.59, QED 0.38
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3nc(N)ncc3C(N)=O)n(C3CC3)c(=O)c12
InChIKey: GXJSOAWQXDTDMG-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 2.29, HBA 7, HBD 3, PSA 128.92, QED 0.62
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]nc(C#N)c34)n(-c3ccccc3)c(=O)c12
InChIKey: OASPCLUMEHMUQH-HNNXBMFYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.46, ALogP 4.01, HBA 7, HBD 2, PSA 112.28, QED 0.45
Compound (SMILES): C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cscn3)c2c(=O)n1-c1ccccc1
InChIKey: PWRQBONIAQQUKI-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of human recombinant full length N-terminal GST-tagged PI3K p110delta/p85alpha coexpressed in baculovirus infected Sf9 insect cells using diC8PIP2 as substrate incubated for 15 mins followed by substrate addition measured after 2 hr by ADP-Glo luminescence assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 531.6, ALogP 3.96, HBA 9, HBD 2, PSA 120.2, QED 0.33
Compound (SMILES): O=C(CCCCNC1=NCCN1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NBFYQDLZBZGXPB-ZEQRLZLVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human integrin alphaVbeta3-mediated human SW480 cell adhesion to fibrinogen preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.7, ALogP 1.31, HBA 8, HBD 5, PSA 169.3, QED 0.22
Compound (SMILES): Cc1cc(O)c(Cl)cc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1
InChIKey: DTBQJHPUJVUHNS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 374.83, ALogP 5.44, HBA 3, HBD 3, PSA 77.59, QED 0.38
Compound (SMILES): COc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O
InChIKey: XTZUWEGTTUIMBG-RUDMXATFSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 expressed in baculovirus infected Sf9 insect cells/full length recombinant truncated cyclin A expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by [32P]ATP based scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.45, ALogP 5.13, HBA 5, HBD 2, PSA 76.6, QED 0.47
Compound (SMILES): O=C(CCCCNC1=NCCN1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NBFYQDLZBZGXPB-ZEQRLZLVSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphaVbeta1 (unknown origin)-mediated CHO cell adhesion to fibronectin preincubated for 15 to 30 mins followed by 60 min incubation for adhesion by crystal violet staining based cell adhesion assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 584.7, ALogP 1.31, HBA 8, HBD 5, PSA 169.3, QED 0.22
Compound (SMILES): COc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O
InChIKey: XTZUWEGTTUIMBG-RUDMXATFSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4/cyclin D3 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.45, ALogP 5.13, HBA 5, HBD 2, PSA 76.6, QED 0.47
Compound (SMILES): O=C(CCCCNC1=NCCN1)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NBFYQDLZBZGXPB-ZEQRLZLVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Cell Adhesion Assay : A panel of cell lines and integrin ligands were developed to allow rapid examination of potency and specificity of inhibitors against all 8 integrins that recognize RGD sequences in ligands. A subset of these was used to generate the very encouraging data about 8 shown above. These cell lines were used to calculate IC50 concentrations for each inhibitor synthesized to rapidly generate structure activity information to drive subsequent modification and synthesis. Inhibitors were evaluated for showing better potency/selectivity in CCl4-induced liver fibrosis.
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 584.7, ALogP 1.31, HBA 8, HBD 5, PSA 169.3, QED 0.22
Compound (SMILES): COc1cc(-c2ccc3c(/C=C/c4ccc(OC)c(OC)c4)n[nH]c3c2)ccc1O
InChIKey: XTZUWEGTTUIMBG-RUDMXATFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human GST-tagged CDK4/cyclin D1 expressed in Escherichia coli using retinoblastoma (386 to 928 residues) as substrate after 20 mins by gamma32P-ATP based scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.45, ALogP 5.13, HBA 5, HBD 2, PSA 76.6, QED 0.47
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: SGWLRDAOCLITOM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 446.56, ALogP 4.73, HBA 9, HBD 2, PSA 102.67, QED 0.42
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc4c(c3)OCO4)ncnc12
InChIKey: MTPDPEHTPPGPLH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of His-tagged human AKT1 expressed in baculovirus expression system using TC-AHA-GRPRTSSFAEG-NH2 as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 2.07, HBA 6, HBD 2, PSA 99.36, QED 0.76
Compound (SMILES): CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1
InChIKey: RBMOLIOJAWRTIV-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant full length GST-tagged human Aurora B (1 to 344 residues) co-expressed with N-terminal His-tagged human recombinant INCENP (803 to 918 residues) in baculovirus infected Sf21 cells incubated for 90 mins by mobility shift assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 339.37, ALogP 2.24, HBA 5, HBD 3, PSA 92.93, QED 0.64
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2nccs2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: RESDGLIYQGGYGR-HOTGVXAUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.53, ALogP 1.47, HBA 6, HBD 4, PSA 151.48, QED 0.39
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2ccsc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: AEOWLQGPNGMHBP-ROUUACIJSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 445.54, ALogP 2.08, HBA 5, HBD 4, PSA 138.59, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2nc3ccccc3s2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: XLKQIIIKETWLMI-HKUYNNGSSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 496.59, ALogP 2.63, HBA 6, HBD 4, PSA 151.48, QED 0.3
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: YWXFICBFTYVHJU-PMACEKPBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.51, ALogP 2.02, HBA 4, HBD 4, PSA 138.59, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: JYGPMNNMAQCQMG-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 438.53, ALogP 1.42, HBA 4, HBD 4, PSA 144.38, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: VXYUSBYRYYLNHT-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 395.5, ALogP 2.56, HBA 3, HBD 3, PSA 101.29, QED 0.58
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: DKTMPYACSYBQIF-VXKWHMMOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.58, ALogP 1.73, HBA 5, HBD 5, PSA 164.61, QED 0.24
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: SAIHVCSOGMUZPK-OALUTQOASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.49, ALogP 1.08, HBA 5, HBD 5, PSA 175.89, QED 0.29
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: IIRLMDJELCRLPB-DQEYMECFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 517.58, ALogP 2.55, HBA 5, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: MXXLMDWJDJQNCZ-KXBFYZLASA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.49, ALogP 1.63, HBA 4, HBD 4, PSA 138.59, QED 0.43
Compound (SMILES): NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: OTOPPWBRBAVQCM-VXKWHMMOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 491.55, ALogP 1.57, HBA 5, HBD 5, PSA 167.27, QED 0.24
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1
InChIKey: LHURUBKIFBZDNZ-OALUTQOASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 441.48, ALogP 0.6, HBA 5, HBD 5, PSA 158.82, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: MTMSSQNYFAAJSR-VXKWHMMOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.57, ALogP 2.65, HBA 4, HBD 4, PSA 138.59, QED 0.36
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC(CC(=O)O)C1
InChIKey: XTHLTIMASWPNRH-AKRCKQFNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.56, ALogP 3.35, HBA 4, HBD 3, PSA 124.01, QED 0.45
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: SJWYFGLDVUQIEF-DEOSSOPVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 488.54, ALogP 3.9, HBA 4, HBD 4, PSA 132.8, QED 0.31
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(N)c2)cc1
InChIKey: HXQNDQXHRNVKIA-PMACEKPBSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 498.54, ALogP 1.05, HBA 6, HBD 6, PSA 201.91, QED 0.21
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(O)c2)cc1
InChIKey: UIEDXQBYCVBGGE-PMACEKPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 499.52, ALogP 1.18, HBA 6, HBD 6, PSA 196.12, QED 0.22
Compound (SMILES): CC[C@H](NC(=O)CCc1ccc(-c2cccc([N+](=O)[O-])c2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BBERXYYXGJGELS-PMACEKPBSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 484.51, ALogP 1.92, HBA 6, HBD 4, PSA 181.73, QED 0.25
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: YUUVADHCMFJYGO-PMACEKPBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.53, ALogP 1.17, HBA 6, HBD 6, PSA 213.19, QED 0.2
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: MVSSFLIDOBOIBL-PMACEKPBSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 517.97, ALogP 2.12, HBA 5, HBD 5, PSA 175.89, QED 0.25
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: YWAKWFLUKNCYMP-PMACEKPBSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 552.41, ALogP 2.78, HBA 5, HBD 5, PSA 175.89, QED 0.24
Compound (SMILES): COc1cccc(-c2ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc2)c1
InChIKey: FHLZDDVMTVCEOC-SFTDATJTSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.55, ALogP 1.48, HBA 6, HBD 5, PSA 185.12, QED 0.24
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2cccc(CO)c2)cc1
InChIKey: ZQBDVTJLOHIYJN-SFTDATJTSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.55, ALogP 0.96, HBA 6, HBD 6, PSA 196.12, QED 0.2
Compound (SMILES): NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: MXFJZXDWWXHXMV-UIOOFZCWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 559.62, ALogP 3.14, HBA 5, HBD 5, PSA 175.89, QED 0.19
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIKey: RIICMTINBCLPOY-UIOOFZCWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 558.64, ALogP 2.54, HBA 5, HBD 5, PSA 181.68, QED 0.19
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIKey: BVKYTKVUMKYONQ-NSOVKSMOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 558.68, ALogP 3.4, HBA 5, HBD 5, PSA 164.61, QED 0.17
Compound (SMILES): NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: XHPUXKQBUUHEIP-DQEYMECFSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 545.59, ALogP 2.75, HBA 5, HBD 5, PSA 175.89, QED 0.21
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NHZSRXRDEWWJJS-CONSDPRKSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 593.68, ALogP 4.22, HBA 5, HBD 5, PSA 158.82, QED 0.15
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIKey: MDMQULYGCYNXQN-DFBJGRDBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.58, ALogP 3.29, HBA 4, HBD 4, PSA 138.59, QED 0.3
Compound (SMILES): NC(=O)C(Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: SAJAWNZBKHGJOW-MBMZGMDYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 567.65, ALogP 3.24, HBA 5, HBD 5, PSA 167.27, QED 0.16
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ZQUJAHCTHDEZMJ-DQEYMECFSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 517.58, ALogP 2.27, HBA 5, HBD 5, PSA 158.82, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(N)=O
InChIKey: CKYKLNXMCJIGPN-NSOVKSMOSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 543.66, ALogP 4.32, HBA 4, HBD 4, PSA 138.59, QED 0.24
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)N1CCCC(CC(=O)O)C1
InChIKey: WLZQVNRDQZYTID-PEFOLFAWSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 556.66, ALogP 5.02, HBA 4, HBD 3, PSA 124.01, QED 0.29
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)Nc1cccc(CC(=O)O)c1
InChIKey: OUZMHHWAGJCAFA-PMERELPUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition Assay: The inhibition tests and the evaluation of the inhibition constants (Ki) on the various MMPs were carried out as described by Devel et al. (Devel et al. 2006 J. Biol. Chem. (7)).
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 564.64, ALogP 5.57, HBA 4, HBD 4, PSA 132.8, QED 0.17