lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N
InChIKey: BJQZFRDIRCAVNS-PHDIDXHHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 158.2, ALogP 0.03, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): CN(C)C(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: YNPXEILCNVYQQH-SCLLHFNJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 186.25, ALogP 0.63, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CNC(=O)OC[C@H]1C[C@H]1N(C)C.O=C(O)C(=O)O
InChIKey: MGOVPNIGDPBFEZ-ZJLYAJKPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 172.23, ALogP 0.29, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CN(C)C(=O)N1CCC(N(C)C)C1
InChIKey: DGJVNEMXBDRKEH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 185.27, ALogP 0.3, HBA 2, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): CCNC(=O)N1CCC(N(C)C)C1
InChIKey: FZSZKMMXRBDBQI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 185.27, ALogP 0.35, HBA 2, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CNC(=S)N1CCC(N(C)C)C1
InChIKey: ZTBUYKIYFWVHAM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 187.31, ALogP 0.13, HBA 2, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CN1CCN(C(=O)N(C)C)CC1
InChIKey: OUVVCIBIGUCHRM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 171.24, ALogP -0.08, HBA 2, HBD 0, PSA 26.79, QED 0.51
Compound (SMILES): CCNC(=O)N1CCN(C)CC1
InChIKey: JNGRMEMVULIXBF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 171.24, ALogP -0.04, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CCNC(=S)N1CCN(C)CC1
InChIKey: IKFGASOKNGAZHX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expressed in HEK293 cells by FMP assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 187.31, ALogP 0.13, HBA 2, HBD 1, PSA 18.51, QED 0.59
Compound (SMILES): CN(C)C(=O)N1CCCNCC1
InChIKey: JSFINTBEXKFGPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit alpha4beta4 expressed in HEK293 cell membranes incubated for 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 171.24, ALogP -0.04, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(O[C@H]4CCOC4)c(NC(=O)/C=C/CN(C)C)cc23)c1
InChIKey: XOLQJGVNGIZVGW-ZGBFETHSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ELISA method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 457.53, ALogP 3.58, HBA 7, HBD 2, PSA 88.61, QED 0.39
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1
InChIKey: NAVGIMRWOWYNEP-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Luminescence Kinase Assay: The assay was performed using Kinase-Glo Plus luminescence kinase assay kit (Promega). The compounds were diluted in 10% DMSO and 5 μl of the dilution was added to a 50 μl reaction so that the final concentration of DMSO is 1% in all of reactions. All of the enzymatic reactions were conducted at 30° C. for 25 minutes. The 50 μl reaction mixture contains 40 mM Tris, pH 7.4, 10 mM MgCl2, 0.1 mg/ml BSA, 1 mM DTT, 0.2 mg/ml Poly (Glu, Tyr) substrate, 10 μM ATP and EGFR (Table 2.3.1). After the enzymatic reaction, 50 μl of Kinase-Glo Plus Luminescence kinase assay solution (Promega) was added to each reaction and incubate the plate for 5 minutes at room temperature. Luminescence signal was measured using a BioTek Synergy 2 microplate reader. EGFR activity assays were performed in duplicate at each concentration.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 441.54, ALogP 4.34, HBA 6, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3cccc(CCc4ccncc4)c3)ccc2[nH]1
InChIKey: LXLOKEPIZACOOX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 deacetylase activity using Arg-His-Lys-Lys(AC)-AMC as a substrate by fluorescence assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 422.47, ALogP 2.2, HBA 5, HBD 3, PSA 124.78, QED 0.44
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2nscc12)[C@H]1CNC(=O)O1
InChIKey: BSFUHMDTDNBQOX-XLKFXECMSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.38, ALogP 3.43, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C(F)F)c2)cc2ncsc12)[C@H]1CNC(=O)O1
InChIKey: UEXRLLQHLQCPLR-AMIZOPFISA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.38, ALogP 3.43, HBA 7, HBD 1, PSA 78.27, QED 0.73
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChIKey: WBQDVZMETQWVQD-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.38, ALogP -0.37, HBA 8, HBD 8, PSA 242.62, QED 0.27
Compound (SMILES): CCC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: YJSPSLIZUIOLBQ-YHDXOSERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 4.5, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CCC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: YJSPSLIZUIOLBQ-MYGUGTDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.57, ALogP 4.5, HBA 7, HBD 0, PSA 92.04, QED 0.58
Compound (SMILES): CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PSXFNRVJRFXGLI-RXSHMUQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.54, ALogP 4.11, HBA 7, HBD 0, PSA 92.04, QED 0.63
Compound (SMILES): CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PSXFNRVJRFXGLI-ODPOYXBCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.54, ALogP 4.11, HBA 7, HBD 0, PSA 92.04, QED 0.63
Compound (SMILES): COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WVTQRJIPWYDWIR-DJZJEIQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.51, ALogP 3.72, HBA 7, HBD 0, PSA 92.04, QED 0.67
Compound (SMILES): COC[C@@]1(C)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WVTQRJIPWYDWIR-KKQDUSGVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.51, ALogP 3.72, HBA 7, HBD 0, PSA 92.04, QED 0.67
Compound (SMILES): C=CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XKFMTFBISBVELP-MYGUGTDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.55, ALogP 4.28, HBA 7, HBD 0, PSA 92.04, QED 0.46
Compound (SMILES): C=CC[C@]1(COC)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: XKFMTFBISBVELP-YHDXOSERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.55, ALogP 4.28, HBA 7, HBD 0, PSA 92.04, QED 0.46
Compound (SMILES): COC[C@@]1(CCCCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ZKIYNWJCXRAJTI-IWIVTERYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.52, ALogP 5.7, HBA 7, HBD 0, PSA 92.04, QED 0.15
Compound (SMILES): COC[C@@]1(CCCCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ZKIYNWJCXRAJTI-QASJVYOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 614.52, ALogP 5.7, HBA 7, HBD 0, PSA 92.04, QED 0.15
Compound (SMILES): COC[C@@]1(CCOCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WWRIVEXNBFLAKY-XDOJKHARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 616.49, ALogP 4.54, HBA 8, HBD 0, PSA 101.27, QED 0.17
Compound (SMILES): COC[C@@]1(CCOCCI)C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: WWRIVEXNBFLAKY-ARIUPOJHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 616.49, ALogP 4.54, HBA 8, HBD 0, PSA 101.27, QED 0.17
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(C(C)C)=C1CCC(C)C
InChIKey: FMJPOOLCNCUSEB-QBSSGBIUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD by fluorescence quenching method
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 356.55, ALogP 7.02, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCC(c2ccccc2)=C1CCC(C)C
InChIKey: VJBLGOPDTIBPFN-JNRBUOIVSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to human RXRalpha LBD by fluorescence quenching method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.57, ALogP 7.52, HBA 1, HBD 1, PSA 37.3, QED 0.37
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: IRBKIKHESMDKHL-HGLBEQJOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 after 60 mins by fluorescence assay
Measurement: IC50 = 9.77 nM (pChEMBL 8.010000228881836)
Descriptors: MW 522.69, ALogP 2.92, HBA 8, HBD 4, PSA 126.49, QED 0.2
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: QNCUBQATMINDNK-GOBIJVEYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 after 60 mins by fluorescence assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 648.89, ALogP 5.61, HBA 9, HBD 3, PSA 143.56, QED 0.11
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: PWOYGNLEMBIIES-LCHKFDHZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 after 60 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 480.61, ALogP 1.73, HBA 8, HBD 4, PSA 126.49, QED 0.23
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: WCZYLKXWWUKEBA-QUDUTUPQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 after 60 mins by fluorescence assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 606.81, ALogP 4.42, HBA 9, HBD 3, PSA 143.56, QED 0.15
Compound (SMILES): C/C=C1\NC(=O)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: AJEJWONOGKARDP-HQRKCSHCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 after 60 mins by fluorescence assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 522.65, ALogP 2.08, HBA 9, HBD 3, PSA 143.56, QED 0.23
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)C[C@@H](C)CCCC(C)C
InChIKey: UMWSDKOJAYNGGO-AWEZNQCLSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Competitive inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linoleic acid addition by Lineweaver-Burk plot analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.91, ALogP 6.03, HBA 3, HBD 1, PSA 59.16, QED 0.43
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: DLFXYHXMQWTTSB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): CCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: UQLGCIRFNNFGKZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.58, ALogP 5.24, HBA 5, HBD 1, PSA 84.99, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2cccc3ccccc23)cc1
InChIKey: HSEFAXKXEWSOGH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: WHZFAJYEXJWWSI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.53, ALogP 4.84, HBA 4, HBD 1, PSA 75.76, QED 0.51
Compound (SMILES): Cc1ccccc1C1=NN(c2ccc(S(N)(=O)=O)cc2)C(c2ccc3ccccc3c2)C1
InChIKey: DTOSICPIIPECKT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccccc3Cl)CC2c2ccc3ccccc3c2)cc1
InChIKey: BIAVIKBVTJZJOG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)c1
InChIKey: XMVTYJNGLRSMOT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)c1
InChIKey: QBDCDXFJSXBXGX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(F)c3)CC2c2ccc3ccccc3c2)cc1
InChIKey: GXTKOOYKFOIAAT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 445.52, ALogP 4.98, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(Br)c3)CC2c2ccc3ccccc3c2)cc1
InChIKey: CYWCRGAEIMKYTA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 506.43, ALogP 5.61, HBA 4, HBD 1, PSA 75.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccc(I)c3)CC2c2ccc3ccccc3c2)cc1
InChIKey: RLILVSDCEHRYOZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 553.43, ALogP 5.45, HBA 4, HBD 1, PSA 75.76, QED 0.34
Compound (SMILES): Cc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: XJWLMPXBCDULME-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.56, ALogP 5.15, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: SOQUQUULZBJGPR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 4.85, HBA 5, HBD 1, PSA 84.99, QED 0.46
Compound (SMILES): CCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: WEUFMBNLGSJUJM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 471.58, ALogP 5.24, HBA 5, HBD 1, PSA 84.99, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(F)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: QUGGOMITCPEQQZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 445.52, ALogP 4.98, HBA 4, HBD 1, PSA 75.76, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccc3ccccc3c2)cc1
InChIKey: BDBAYMZOFMAWRY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated human recombinant MMP2 incubated for 5 mins using 4-nitrophenylacetate substrate by esterase assay
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 461.97, ALogP 5.5, HBA 4, HBD 1, PSA 75.76, QED 0.44
Compound (SMILES): C[C@@]1(O)c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21
InChIKey: SRPCXEFYFVDUFQ-KBKZQPOHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP-8 using Mca-PLGL-Dpa-AR-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 401.37, ALogP 0.25, HBA 8, HBD 6, PSA 178.38, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: SXNKGENAHNQHOV-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing Galphaq-RlucII(121)/Gbeta1/GFP10-Ggamma1 assessed as Galpha-q stimulation incubated for 15 mins by BRET assay
Measurement: EC50 = 169.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 791.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)O
InChIKey: HMLFJQHLNZZDCB-VDXNIVNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing Galphaq-RlucII(121)/Gbeta1/GFP10-Ggamma1 assessed as Galpha-q stimulation incubated for 15 mins by BRET assay
Measurement: EC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 791.08
Compound (SMILES): C[Si](C)(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: GHSASOSXURNENS-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing Galphaq-RlucII(121)/Gbeta1/GFP10-Ggamma1 assessed as Galpha-q stimulation incubated for 15 mins by BRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 821.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C[Si](C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCCN)C(=O)O
InChIKey: JKNYDBWUVJUVPS-CVUOCSEZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing Galphaq-RlucII(121)/Gbeta1/GFP10-Ggamma1 assessed as Galpha-q stimulation incubated for 15 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 849.24
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C[Si](C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JXXKKBSAIYYKNT-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing Galphaq-RlucII(121)/Gbeta1/GFP10-Ggamma1 assessed as Galpha-q stimulation incubated for 15 mins by BRET assay
Measurement: EC50 = 203.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 833.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[Si](C)(C)CN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: KCJQSOXJEGOSQZ-GCNYMACQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Inhibition of human NTR1
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 805.11
Compound (SMILES): N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChIKey: KTBSXLIQKWEBRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.52, ALogP 3.6, HBA 8, HBD 1, PSA 119.62, QED 0.38
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
InChIKey: WYQFJHHDOKWSHR-MNOVXSKESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) by alpha-screen assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 380.37, ALogP 2.91, HBA 4, HBD 2, PSA 78.32, QED 0.73
Compound (SMILES): NCCCn1c(CCN)nc2cc(C(N)=O)ccc21
InChIKey: DUMWKJNRWPLXHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 261.33, ALogP -0.01, HBA 5, HBD 3, PSA 112.95, QED 0.68
Compound (SMILES): NCCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: BFYCMYOVFCLUBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 294.36, ALogP 2.15, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCc1nc2cc(C(N)=O)ccc2n1CCN
InChIKey: ZIUDYZQXWLZHAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 247.3, ALogP -0.4, HBA 5, HBD 3, PSA 112.95, QED 0.67
Compound (SMILES): NCCCc1nc2cc(C(N)=O)ccc2n1CCN
InChIKey: MOKCYTZJKSPXTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 261.33, ALogP -0.01, HBA 5, HBD 3, PSA 112.95, QED 0.68
Compound (SMILES): NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
InChIKey: XMMZUEFCWDQOPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.37, ALogP 0.56, HBA 5, HBD 3, PSA 98.96, QED 0.76
Compound (SMILES): NCCn1c(C2CCCCC2)nc2cc(C(N)=O)ccc21
InChIKey: PTYYLKYBWXHUAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.38, ALogP 2.14, HBA 4, HBD 2, PSA 86.93, QED 0.9
Compound (SMILES): NCCn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: GRPCMXXIMAUHGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.33, ALogP 1.76, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(Cc2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: CDNDTAMGJSUNJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 294.36, ALogP 1.68, HBA 4, HBD 2, PSA 86.93, QED 0.75
Compound (SMILES): N#Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: FTNJYSPZRLVCRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 2, PSA 110.72, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: WNDFGHNETHKRJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 294.36, ALogP 2.07, HBA 4, HBD 2, PSA 86.93, QED 0.77
Compound (SMILES): CC(C)c1ccc(-c2nc3cc(C(N)=O)ccc3n2CCN)cc1
InChIKey: MHPLRNLCNXCONX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.41, ALogP 2.88, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cc(C(N)=O)ccc21
InChIKey: YFTYZXGAHZHPCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 348.33, ALogP 2.78, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): NCCn1c(-c2ccc(O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: KWEZKHGEBPQUGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 296.33, ALogP 1.47, HBA 5, HBD 3, PSA 107.16, QED 0.68
Compound (SMILES): NCCn1c(-c2ccc(O)cc2O)nc2cc(C(N)=O)ccc21
InChIKey: OLSYOMSQELHWKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 312.33, ALogP 1.17, HBA 6, HBD 4, PSA 127.39, QED 0.57
Compound (SMILES): NCCn1c(-c2ccncc2)nc2cc(C(N)=O)ccc21
InChIKey: ZFIVJYBMTDFXSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 281.32, ALogP 1.16, HBA 5, HBD 2, PSA 99.82, QED 0.75
Compound (SMILES): NCCn1c(-c2cccnc2N)nc2cc(C(N)=O)ccc21
InChIKey: YJRFYYFWALBQNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.33, ALogP 0.74, HBA 6, HBD 3, PSA 125.84, QED 0.65
Compound (SMILES): NCCn1c(-c2cncnc2)nc2cc(C(N)=O)ccc21
InChIKey: DSLQBZVDQBCYLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LYTE kinase assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.31, ALogP 0.55, HBA 6, HBD 2, PSA 112.71, QED 0.73
Compound (SMILES): Cc1nc(C)c(CNc2nc(C3CC3)nc(Cl)c2C)s1
InChIKey: BKAQDKUFAULKQY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.84, ALogP 4, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCCCc3ccc4ccccc4n3)nc(Cl)c2C)s1
InChIKey: DWLPNEAIQATTGD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454, ALogP 5.68, HBA 7, HBD 1, PSA 72.82, QED 0.27
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-n3cc(C)c(CN4CC[C@@H](O)C4)c3)n2)c1
InChIKey: APIGRKGHKBCGNE-HXUWFJFHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated TNFalpha production in human IgG-stimulated human THP1 cells incubated for 18 hrs by ELISA method
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 377.49, ALogP 3.5, HBA 6, HBD 2, PSA 66.21, QED 0.71
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(ccn4C)c3)n2)cc1CN1CC(O)C1
InChIKey: JHTUZYLSANCWSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 190.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 389.46, ALogP 2.38, HBA 8, HBD 2, PSA 84.03, QED 0.55
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)cn4C)n2)cc1CN1CC(O)C1
InChIKey: DTWUFJNGYFFLPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 423.91, ALogP 3.04, HBA 8, HBD 2, PSA 84.03, QED 0.51
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: XHZDAKAAKUZJHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) pre-incubated for 30 mins at room temperature before substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 78.12 nM (pChEMBL 7.110000133514404)
Descriptors: MW 437.94, ALogP 3.34, HBA 8, HBD 2, PSA 84.03, QED 0.5
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CC[C@@H](O)C1
InChIKey: UTJDBKKZHLMLTN-GOSISDBHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK-mediated TNFalpha production in human IgG-stimulated human THP1 cells incubated for 18 hrs by ELISA method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 451.96, ALogP 3.73, HBA 8, HBD 2, PSA 84.03, QED 0.48
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C)c(C)n4C)n2)cc1CN1CC(O)C1
InChIKey: WVDKJJLIGILVRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) pre-incubated for 30 mins at room temperature before substrate addition and measured 1 hr after substrate addition by cell free kinase assay
Measurement: IC50 = 418.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 417.52, ALogP 3, HBA 8, HBD 2, PSA 84.03, QED 0.52
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(cnn4C)c3)n2)cc1CN1CC(O)C1
InChIKey: FFTGDASJRVPWKO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 390.45, ALogP 1.78, HBA 9, HBD 2, PSA 96.92, QED 0.54
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1CN1CC(O)C1
InChIKey: UCXIKENKSBLXSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Kinase Inhibition Assay: Compounds of the invention were initially diluted to 10 mM in 100% DMSO (CALBIOCHEM) for storage and made into kinase buffer solution to create a compound concentration ranging from 1 uM and 10 uM. Serial dilutions of compounds of the invention were dispensed into a 96-well plate (GREINER BIOSCIENCES) at 6 uL each. Purified full-length human SYK, and KDR (CARNA BIOSCIENCES) were diluted in kinase buffer and added to the compound solutions and pre-incubated for 30 minutes at room temperature. Next, ATP (TEKNOVA) of Km (15 uM) and substrate solution (suggested manufacture substrates of PerkinElmer, for example, Ulight-TK peptide for SYK and Ulight-JAK1 for KDR (PERKINELMER)) was added (12 uL each) to the wells containing the compound solution and enzyme. The reaction mixture was incubated for 1 hour. Following the incubation, the stop solution made with EDTA, water, and Lance detection buffer (PERKINELMER) was added (12 uL each) to stop phosphorylation.
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 424.9, ALogP 2.43, HBA 9, HBD 2, PSA 96.92, QED 0.51
Compound (SMILES): OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: KJENGQHGPDRMLH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 326.83, ALogP 3.76, HBA 2, HBD 2, PSA 39.26, QED 0.77
Compound (SMILES): O=C(O)CCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: LVUWGHOKMIGPFO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha receptor (unknown origin)
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 354.84, ALogP 4.24, HBA 2, HBD 2, PSA 56.33, QED 0.74
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIKey: AMHQHODPRWKKPO-ZUOKHONESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 340.85, ALogP 4.15, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1CCC(=O)O
InChIKey: BGWIRVUOHABHMB-LRTDBIEQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 368.86, ALogP 4.63, HBA 2, HBD 2, PSA 56.33, QED 0.71
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](c2ccc(Cl)cc2)N1CCO
InChIKey: NFYZDYJVMPMJMA-MPBGBICISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 356.85, ALogP 3.86, HBA 3, HBD 3, PSA 59.49, QED 0.67
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2)N1C[C@H](C)C(=O)O
InChIKey: FEHMFKIZEJQDLX-PXIJXODZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.89, ALogP 4.88, HBA 2, HBD 2, PSA 56.33, QED 0.68
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CCO
InChIKey: GPAALEKLLYZZEX-ACNFIFLKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 376.46, ALogP 3.59, HBA 3, HBD 3, PSA 76.56, QED 0.59
Compound (SMILES): C[C@H](CO)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: RMZIARSKKBFMKY-PFKWOUEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 404.51, ALogP 4.23, HBA 3, HBD 3, PSA 76.56, QED 0.54
Compound (SMILES): C[C@@H](CO)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: RMZIARSKKBFMKY-IEGMAYJBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 404.51, ALogP 4.23, HBA 3, HBD 3, PSA 76.56, QED 0.54
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: GQOSNWWDOYAQMT-DMPFGEPASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 388.51, ALogP 5.26, HBA 2, HBD 2, PSA 56.33, QED 0.59
Compound (SMILES): CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2[nH]c3ccccc3c2C[C@H]1C
InChIKey: MIRYPYUKFAXFFQ-JTPUKKJKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 424.49, ALogP 5.54, HBA 2, HBD 2, PSA 56.33, QED 0.53
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F
InChIKey: HYPDMBONKGTBLC-NVEBTIFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 406.5, ALogP 5.35, HBA 2, HBD 2, PSA 56.33, QED 0.56
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: DFBDRVGWBHBJNR-BBNFHIFMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 442.48, ALogP 5.63, HBA 2, HBD 2, PSA 56.33, QED 0.5