lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(F)ccc3F)CCN4)cn2)CC1
InChIKey: UREGRBUCAHGLCG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 436.51, ALogP 3.61, HBA 6, HBD 1, PSA 47.53, QED 0.67
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: LJKJYKWDLJUZHA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(Cl)cccc3C(F)(F)F)CCN4)cn2)CC1
InChIKey: QIBLDUNJBOMYQX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.97, ALogP 5, HBA 6, HBD 1, PSA 47.53, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4)cn2)CC1
InChIKey: CSYSNPSPLOLFFI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.42, ALogP 4.63, HBA 6, HBD 1, PSA 47.53, QED 0.6
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(NCc3ccc(Cl)cc3)nc(N3CCOCC3)n2)cc1
InChIKey: IYCIGGVYYHESMS-AFUMVMLFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 458.35, ALogP 4.07, HBA 8, HBD 2, PSA 87.56, QED 0.41
Compound (SMILES): Cc1ccc(C)c(Nc2nc(N/N=C/c3cc(Br)c(O)c(Br)c3C)nc(N3CCOCC3)n2)c1
InChIKey: ZKZGOFJNOZLGMC-RPPGKUMJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 591.31, ALogP 5.05, HBA 9, HBD 3, PSA 107.79, QED 0.27
Compound (SMILES): Clc1nc(NCCN2CCOCC2)nc(NCc2ccc(I)cc2)n1
InChIKey: IGNGBYRXCGBMGS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 474.73, ALogP 2.49, HBA 7, HBD 2, PSA 75.2, QED 0.6
Compound (SMILES): O=C1CSC(c2ccc(Cl)cc2)N1Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1
InChIKey: YKWQRRXPVMJRGS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 482.01, ALogP 4.86, HBA 8, HBD 2, PSA 86.28, QED 0.52
Compound (SMILES): Cc1cccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1
InChIKey: HPBHCRXYZNPBMD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 484.58, ALogP 1.72, HBA 6, HBD 2, PSA 111.81, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C(NS(=O)(=O)c1cccs1)c1ccccc1
InChIKey: OAXXQDCSGSIWDK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 474.91, ALogP 5.08, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CCSc1scc(CC)c1C1C(C(=O)Nc2ccc(Br)cn2)=C(C)NC2=C1C(=O)CC(C)(C)C2
InChIKey: FRDFTCMZQNXBIB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 560.58, ALogP 6.82, HBA 6, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIKey: FGNSDKZPVHGISK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 633.93, ALogP 8.94, HBA 5, HBD 2, PSA 83.98, QED 0.17
Compound (SMILES): c1ccc(C2(c3ccccc3)OC[C@H]([C@@H]3CCCCN3)O2)cc1
InChIKey: HGKAMARNFGKMLC-RBUKOAKNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity against NR1-1a/NR2A NMDA receptor (unknown origin) expressed in mouse recombinant L(tk-) cells assessed as inhibition of glycine and glutamate induced excitotoxicity incubated for 12 hrs by LDH assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 309.41, ALogP 3.45, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): C[C@H](CCCCCNS(N)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: LOCGBKCIQGOTKO-YLPIWGMZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR ligand binding domain by fluorescence polarization competition assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 468.7, ALogP 3.95, HBA 4, HBD 4, PSA 112.65, QED 0.38
Compound (SMILES): CNC(=O)C(=O)CCCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: YSJKYFJXRIDOPO-KVWRIJGASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 10 mins by fluorometric assay
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 445.64, ALogP 4.47, HBA 4, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSc2ccc3ccccc3c2)cc1
InChIKey: XXEDXBXCJVNMNP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.5, ALogP 5.97, HBA 3, HBD 2, PSA 55.12, QED 0.33
Compound (SMILES): N#Cc1c(-c2ccc(C(=O)NCCN)cc2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: LIDSCVBVFZUFSI-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 483.55, ALogP 4, HBA 7, HBD 4, PSA 141.13, QED 0.31
Compound (SMILES): COc1ccccc1-c1cc(-c2cccc(N)c2)c(C#N)c(NC(=O)c2cccs2)n1
InChIKey: IDBQURIQMRYVCR-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.5, ALogP 5.19, HBA 6, HBD 2, PSA 101.03, QED 0.43
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccccc2N)nc1NC(=O)c1ccccc1
InChIKey: ZHEFFNZUZRYFER-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.54, ALogP 4.41, HBA 6, HBD 4, PSA 146.92, QED 0.29
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2cc(Cl)ccc2O)nc1NC(=O)c1cccs1
InChIKey: DTJMNATYCITOOF-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 518, ALogP 5.25, HBA 7, HBD 4, PSA 141.13, QED 0.26
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc(Cl)cc1
InChIKey: WFVNAYORKPDMLJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as p-nitrophenolate ion production pretreated for 10 mins measured after 30 mins
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.89, ALogP 5.71, HBA 2, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: RWAFBJWWYIGRDT-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.52, ALogP 4.84, HBA 7, HBD 0, PSA 93.17, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NGQVQGYOZKXJKV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 515.54, ALogP 5.23, HBA 7, HBD 0, PSA 93.17, QED 0.13
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccccn1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: NOZBPUHZHLKIBG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 471.53, ALogP 4.72, HBA 6, HBD 0, PSA 62.92, QED 0.27
Compound (SMILES): CCc1ccc(-c2coc3cccc(OCC4CCCCC4)c3c2=O)cc1
InChIKey: GZNKMJLMNBERTG-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.47, ALogP 5.98, HBA 3, HBD 0, PSA 39.44, QED 0.56
Compound (SMILES): CCc1ccc(/C=C2\Oc3cccc(OCC4CCCCC4)c3C2=O)cc1
InChIKey: IZGFHGFOUXGYAM-JCMHNJIXSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.47, ALogP 5.82, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccccc2)Oc2cccc(OCC3CCCCC3)c21
InChIKey: WMZJLTHKGDQXGT-ZHZULCJRSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.42, ALogP 5.26, HBA 3, HBD 0, PSA 35.53, QED 0.72
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)cc2)Oc2cccc(OCC3CCCCC3)c21
InChIKey: SEXKPRFPXSINEL-MOSHPQCFSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.86, ALogP 5.92, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=Cc1ccc(/C=C2\Oc3cccc(OCC4CCCCC4)c3C2=O)cc1
InChIKey: WBYPTZQRQQDVKP-BKUYFWCQSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.43, ALogP 5.07, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): COCCNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: HGIWVGGROPEMNU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.42, ALogP 3.6, HBA 3, HBD 3, PSA 82.8, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: DLWMVUDMPMKGEE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 470.96, ALogP 4.26, HBA 6, HBD 1, PSA 47.53, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(S(=O)(=O)c3cc(F)ccc3F)CCN4)cn2)CC1
InChIKey: YNBJXHBCGCJJCD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 486.55, ALogP 2.79, HBA 7, HBD 1, PSA 81.67, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(C(=O)Cc3cc(F)ccc3F)CCN4)cn2)CC1
InChIKey: KQHZKGFXGHLLNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 3.17, HBA 6, HBD 1, PSA 64.6, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)C(Oc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
InChIKey: MJFRZJXTJYZAKJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.94, ALogP 4.76, HBA 6, HBD 1, PSA 53.52, QED 0.55
Compound (SMILES): CCOc1nc(NCCN2CCOCC2)nc(NNc2ccc(I)cc2C)n1
InChIKey: LBYISFQAZNFOFA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 499.36, ALogP 2.37, HBA 9, HBD 3, PSA 96.46, QED 0.36
Compound (SMILES): COc1nc(NCCN2CCOCC2)nc(Nc2ccc(I)cc2)n1
InChIKey: AJFANYLCUHILPU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 456.29, ALogP 1.97, HBA 8, HBD 2, PSA 84.43, QED 0.61
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Cl
InChIKey: UDJCLKVZSQHEML-AFUMVMLFSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 450.33, ALogP 6.11, HBA 7, HBD 3, PSA 87.12, QED 0.23
Compound (SMILES): Cc1ccc(Nc2nc(N/N=C/c3cccc(Br)c3)nc(N3CCOCC3)n2)cc1
InChIKey: UPDGQALTGJFWFP-OEAKJJBVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 468.36, ALogP 3.97, HBA 8, HBD 2, PSA 87.56, QED 0.42
Compound (SMILES): Cc1ccc(Nc2nc(N/N=C/c3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)n2)c(Cl)c1
InChIKey: MLSGYHZLUOPHIY-BRJLIKDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 492.8, ALogP 5.17, HBA 8, HBD 2, PSA 87.56, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NC(CCSC)C(=O)NNC(=O)Sc2nc3ccccc3s2)cc1
InChIKey: YUJUXFMWPWMYTB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 609.76, ALogP 4.94, HBA 9, HBD 4, PSA 138.52, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CCNC1.Cl
InChIKey: FQKWRRCXSFSRHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 306.37, ALogP 2.98, HBA 4, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSCc2ccc3ccccc3c2)cc1
InChIKey: NDRSHRCOIQZHKS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.53, ALogP 6.11, HBA 3, HBD 2, PSA 55.12, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSCC2COc3ccccc3O2)cc1
InChIKey: XCXCGOUCZDVRNX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 406.51, ALogP 4.59, HBA 5, HBD 2, PSA 73.58, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSCc2ccc(Cl)cc2)cc1
InChIKey: TUKAUZDDEABKRZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.92, ALogP 5.61, HBA 3, HBD 2, PSA 55.12, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2ccc(-c3cccs3)cc2)cc1
InChIKey: BJPILQMJYIUOQY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.55, ALogP 5.54, HBA 4, HBD 3, PSA 67.15, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2cc3ccccc3s2)cc1
InChIKey: ZDGYJGUGZZLURY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.51, ALogP 5.03, HBA 4, HBD 3, PSA 67.15, QED 0.41
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3cccc(NC(=O)CCN)c3)c(C#N)c(NC(=O)c3cccs3)n2)c1
InChIKey: CGZSJAAFOJXVJP-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 513.58, ALogP 4.6, HBA 8, HBD 4, PSA 150.36, QED 0.27
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1cccs1
InChIKey: UHUXRNCBKQCCDG-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 501.54, ALogP 4.73, HBA 7, HBD 4, PSA 141.13, QED 0.29
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccc(Cl)cc2O)nc1NC(=O)c1cccs1
InChIKey: WUTJMDIUPJLCEZ-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 518, ALogP 5.25, HBA 7, HBD 4, PSA 141.13, QED 0.26
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccc(Br)cc2O)nc1NC(=O)c1cccs1
InChIKey: IDGSICIURZWVAT-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 562.45, ALogP 5.36, HBA 7, HBD 4, PSA 141.13, QED 0.24
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCNc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: AUAWRSCXEKGEKN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 455.53, ALogP 4.97, HBA 5, HBD 1, PSA 52.83, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN(C)c1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JOSQSAQQLKGJQU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 469.56, ALogP 4.99, HBA 5, HBD 0, PSA 44.04, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: HYSYADIZSFBGAW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 506.58, ALogP 6.09, HBA 5, HBD 0, PSA 50.03, QED 0.2
Compound (SMILES): COC(=O)c1ccc(/C=C2\Oc3cccc(OCC4CCCCC4)c3C2=O)cc1
InChIKey: WRXZDQVDLJAPCD-STZFKDTASA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.45, ALogP 5.05, HBA 5, HBD 0, PSA 61.83, QED 0.53
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Oc2cccc(OCC3CCCCC3)c21
InChIKey: AIZOFFYQIHSUAD-MOSHPQCFSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL5-mediated proliferation of mouse Y16 cells by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 379.41, ALogP 5.17, HBA 5, HBD 0, PSA 78.67, QED 0.41
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: SBEOBDWMZYVIHC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.45, ALogP 5.57, HBA 3, HBD 3, PSA 86.46, QED 0.32
Compound (SMILES): O=C(NCc1cnccn1)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: QZSPLOHIOUITKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.44, ALogP 3.95, HBA 4, HBD 3, PSA 99.35, QED 0.42
Compound (SMILES): Cn1cncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: FCAPBPOVJUMQEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.45, ALogP 3.89, HBA 4, HBD 3, PSA 91.39, QED 0.42
Compound (SMILES): Cn1nccc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: ZBWNGWQIOSOFMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 396.45, ALogP 3.89, HBA 4, HBD 3, PSA 91.39, QED 0.42
Compound (SMILES): COc1cc(OC)c(OC)cc1C=O
InChIKey: IAJBQAYHSQIQRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.2, ALogP 1.52, HBA 4, HBD 0, PSA 44.76, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)C(Cc3cc(F)ccc3F)CCN4)cn2)CC1
InChIKey: AICITFZVAAKYOZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 435.52, ALogP 4.32, HBA 5, HBD 1, PSA 44.29, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3Cl)CCN4C)cn2)CC1
InChIKey: ZFSZROSVVXNAEG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 483.45, ALogP 4.66, HBA 6, HBD 0, PSA 38.74, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIKey: OJIWXWRLHQYERQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 475.9, ALogP 6.03, HBA 5, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1
InChIKey: BXIKNVHYEXACIR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 447.84, ALogP 5.55, HBA 4, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cc1
InChIKey: CQCDPZLBFQUYJD-YDZHTSKRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 488.78, ALogP 4.31, HBA 8, HBD 2, PSA 87.56, QED 0.39
Compound (SMILES): Oc1c(I)cc(I)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1
InChIKey: OOVWFGIDAYBMCU-DHRITJCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 657.25, ALogP 3.68, HBA 9, HBD 3, PSA 107.79, QED 0.2
Compound (SMILES): FC(F)(Cl)Oc1ccc(Nc2nc(NCc3ccccc3)nc(N3CCCCC3)n2)cc1
InChIKey: LNMQDVAQNNPRGV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 460.92, ALogP 5.39, HBA 7, HBD 2, PSA 75.2, QED 0.44
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N4CCCCC4)n3)o2)ccc1O
InChIKey: HIRFSGYHXXGKFD-RWPZCVJISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 517.52, ALogP 4.85, HBA 10, HBD 4, PSA 149, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1C(=O)NCC(O)CNC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccccc1
InChIKey: ATJMAVCVHIPISB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 536.59, ALogP 3.71, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)NC(COCc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIKey: IVTCHXBOFLVHPF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 647.73, ALogP 3.57, HBA 9, HBD 3, PSA 158.36, QED 0.16
Compound (SMILES): CCOc1cc(/C=N\NC(=O)COc2ccc(C)cc2)cc(I)c1O
InChIKey: TXMJUTBKDJNPSI-JMIUGGIZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 454.26, ALogP 3.23, HBA 5, HBD 2, PSA 80.15, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CCNC1.Cl
InChIKey: VQUWFGFSCGNAMJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 354.43, ALogP 2.38, HBA 5, HBD 1, PSA 68.17, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: KPWNIHIQACDBRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 572.68, ALogP 5.96, HBA 7, HBD 0, PSA 62.16, QED 0.23
Compound (SMILES): COC1(c2cc(F)cc(OCCCN3CCc4c(c5ccccc5n4C(=O)c4ccccc4)C3)c2)CCOCC1.Cl
InChIKey: HIBJBQHIPBDTHC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 542.65, ALogP 5.95, HBA 6, HBD 0, PSA 52.93, QED 0.26
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccccc2F)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: TYDUPGWHIYGUCF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 590.67, ALogP 6.1, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2cccc(F)c2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: QIWOMAPQBLCIGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 590.67, ALogP 6.1, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(F)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: KCZXZRZRHLNHJF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 590.67, ALogP 6.1, HBA 7, HBD 0, PSA 62.16, QED 0.22
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: ZHEBXNMYNJDOGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 607.12, ALogP 6.61, HBA 7, HBD 0, PSA 62.16, QED 0.2
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2c(Cl)cc(Cl)cc2Cl)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: REFAJBAAPNOYGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 676.01, ALogP 7.92, HBA 7, HBD 0, PSA 62.16, QED 0.17
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Br)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: GDXBMARFQKCCNT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 651.57, ALogP 6.72, HBA 7, HBD 0, PSA 62.16, QED 0.19
Compound (SMILES): COc1ccc2c(c1)c1c(n2C(=O)c2ccc(S(=O)(=O)/N=C/N(C)C)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: GUFUVPDBMKZBLS-MQLVQZHXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of 5-hydroxyeicosatetraenoic acid production by HPLC method
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 706.84, ALogP 5.24, HBA 9, HBD 0, PSA 111.9, QED 0.11
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(S(C)(=O)=O)cc2)CCN(CCCOc2cc(F)cc(C3(OC)CCOCC3)c2)C1.Cl
InChIKey: BOHYKAVXRLTZHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 636.79, ALogP 5.72, HBA 8, HBD 0, PSA 79.23, QED 0.2
Compound (SMILES): COC1(c2cc(F)cc(OCCCN3CCc4c(c5cc(F)ccc5n4Cc4ccc(S(C)(=O)=O)cc4)C3)c2)CCOCC1.Cl
InChIKey: HFZIWXTVPJEIGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood assessed as inhibition of LTB4 production by HPLC method
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 624.75, ALogP 5.85, HBA 7, HBD 0, PSA 70, QED 0.21
Compound (SMILES): COC1(c2cc(F)cc(OCCCN3CCc4c(c5cc(S(C)(=O)=O)ccc5n4C(=O)c4ccccc4)C3)c2)CCOCC1.Cl
InChIKey: YXTCXJAYXBJFMN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of 12-hydroxyheptadecatrienoic acid production by HPLC method
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 620.74, ALogP 5.35, HBA 8, HBD 0, PSA 87.07, QED 0.23
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: USTBLMSPAVZZOE-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 262.23, ALogP 4.25, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2cccc(-c3cccs3)c2)cc1
InChIKey: QXKIMGGQVKSGKD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 413.55, ALogP 5.54, HBA 4, HBD 3, PSA 67.15, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNCc2ccc(-c3ccccc3)cc2)cc1
InChIKey: COMYWTAJEBAQFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.52, ALogP 5.48, HBA 3, HBD 3, PSA 67.15, QED 0.36
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)Cc1ccc(-c2cccs2)cc1
InChIKey: BRSWNMBVHJCSLC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.57, ALogP 5.88, HBA 4, HBD 2, PSA 58.36, QED 0.36
Compound (SMILES): Cc1ccc(-c2cc(-c3cccc(NC(=O)CCN)c3)c(C#N)c(NC(=O)c3cccs3)n2)c(O)c1
InChIKey: HYRQMHQVTRODKF-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.58, ALogP 4.9, HBA 7, HBD 4, PSA 141.13, QED 0.29
Compound (SMILES): COc1ccc(-c2cc(-c3cccc(NC(=O)CCN)c3)c(C#N)c(NC(=O)c3ccccc3)n2)c(O)c1
InChIKey: JFQUHXKGXNRVSU-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.55, ALogP 4.54, HBA 7, HBD 4, PSA 150.36, QED 0.27
Compound (SMILES): N#Cc1c(-c2cccc(C(=O)NCCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1ccco1
InChIKey: KEIYHYARYNWDFL-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.49, ALogP 3.53, HBA 7, HBD 4, PSA 154.27, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccccc2O)cc(-c2cccc(C(=O)NCCN)c2)c1C#N
InChIKey: LMGWTSAHXHKVHU-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 507.55, ALogP 3.94, HBA 7, HBD 4, PSA 150.36, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc([N+](=O)[O-])cc1
InChIKey: GORGSJPQRKOBBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as p-nitrophenolate ion production pretreated for 10 mins measured after 30 mins
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 374.44, ALogP 4.97, HBA 4, HBD 1, PSA 72.24, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccccc1
InChIKey: DCKQOTCYLKBLLM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.44, ALogP 5.06, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCOC(=O)C1=CC(c2ccc(F)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: DIIWVXJQQDQUHB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as p-nitrophenolate ion production pretreated for 10 mins measured after 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 343.4, ALogP 3.6, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CCOC(=O)C1=CC(c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: GIHMXYOYVJYVBW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as p-nitrophenolate ion production pretreated for 10 mins measured after 30 mins
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 404.3, ALogP 4.23, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: OOWKPDXFGDPBGW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 1899 nM (pChEMBL 5.71999979019165)
Descriptors: MW 520.61, ALogP 6.48, HBA 5, HBD 0, PSA 50.03, QED 0.17
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: VXWLIJBNFRIEDL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.65, ALogP 6.8, HBA 5, HBD 0, PSA 40.8, QED 0.13
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCSc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: LRMHGTVTCRTHQG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 536.67, ALogP 7.19, HBA 5, HBD 0, PSA 40.8, QED 0.12
Compound (SMILES): CC(C)=C[C@H]1C[C@@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(=O)O1
InChIKey: ZSEPEQLKKMCFTM-JYLLKFNFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 458.68, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@@H]4[C@@]4(O)C[C@@H](C=C(C)C)OC4=O)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZYFYYFUWYGGBEI-BWNPAXHESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 12690 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.72, ALogP 6.5, HBA 4, HBD 1, PSA 63.6, QED 0.37
Compound (SMILES): CCC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@@H]4[C@@]4(O)C[C@@H](C=C(C)C)OC4=O)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: UFBIGNFKBXOBLG-BFZRFWJESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 498.75, ALogP 6.89, HBA 4, HBD 1, PSA 63.6, QED 0.34
Compound (SMILES): CCCCC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@@H]4[C@@]4(O)C[C@@H](C=C(C)C)OC4=O)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: JGTNZXLWOJTBJY-FETIHVFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.8, ALogP 7.67, HBA 4, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](C(=O)c4ccccc4)CC[C@]23C)C(=O)O1
InChIKey: OSKMIBSKCQTGTC-PUOYGIMUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 546.79, ALogP 7.79, HBA 4, HBD 1, PSA 63.6, QED 0.24
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccccn4)CC[C@]23C)C(=O)O1
InChIKey: IYQXLSWVINGJLC-RHEBDIFYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 563.78, ALogP 6.91, HBA 6, HBD 1, PSA 85.72, QED 0.32
Compound (SMILES): COc1ccccc1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@@H](CC[C@@H]4[C@@]4(O)C[C@@H](C=C(C)C)OC4=O)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: LBUOIFBCODMLSO-JWMFTAESSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 592.82, ALogP 7.53, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): COc1cccc(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@H]5[C@@H](CC[C@@H]5[C@@]5(O)C[C@@H](C=C(C)C)OC5=O)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIKey: HVCJEFGGDSPHLD-FDZYGETKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 592.82, ALogP 7.53, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): COc1ccc(C(=O)O[C@H]2CC[C@]3(C)[C@H]4CC[C@H]5[C@@H](CC[C@@H]5[C@@]5(O)C[C@@H](C=C(C)C)OC5=O)[C@]4(C)CC[C@H]3C2(C)C)cc1
InChIKey: QIQHLKXFJJLZSA-FDZYGETKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 592.82, ALogP 7.53, HBA 6, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccccc4[N+](=O)[O-])CC[C@]23C)C(=O)O1
InChIKey: VWKBMFQFXWWZSR-XJODXOFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 607.79, ALogP 7.43, HBA 7, HBD 1, PSA 115.97, QED 0.16
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4cccc([N+](=O)[O-])c4)CC[C@]23C)C(=O)O1
InChIKey: LTNXZPAZMMRMED-IMBJSASXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 607.79, ALogP 7.43, HBA 7, HBD 1, PSA 115.97, QED 0.16
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4)CC[C@]23C)C(=O)O1
InChIKey: YGSXXCRZZPIPMI-IMBJSASXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 607.79, ALogP 7.43, HBA 7, HBD 1, PSA 115.97, QED 0.16
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])CC[C@]23C)C(=O)O1
InChIKey: QKVWXWPYTMMBFK-XJODXOFVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 652.79, ALogP 7.34, HBA 9, HBD 1, PSA 159.11, QED 0.14
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4cccc(C(=O)O)c4)CC[C@]23C)C(=O)O1
InChIKey: TWGJHKORPWJXCY-OQHOXCJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 606.8, ALogP 7.22, HBA 6, HBD 2, PSA 110.13, QED 0.27
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc(C(=O)O)cc4)CC[C@]23C)C(=O)O1
InChIKey: WCNVLBVQNHYTKC-OQHOXCJBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 606.8, ALogP 7.22, HBA 6, HBD 2, PSA 110.13, QED 0.27
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4ccc(C(=O)O)c([N+](=O)[O-])c4)CC[C@]23C)C(=O)O1
InChIKey: RSONPOWNPKPGNO-GKKNLNSVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 651.8, ALogP 7.13, HBA 8, HBD 2, PSA 153.27, QED 0.14
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C(=O)O1
InChIKey: KRZYEIAMEXAUKF-ONUOUGKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 13120 nM (pChEMBL 4.880000114440918)
Descriptors: MW 456.67, ALogP 5.86, HBA 4, HBD 1, PSA 63.6, QED 0.42
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)C(NCc4cc(F)cc(F)c4)CC[C@]23C)C(=O)O1
InChIKey: NVKMWWXPYRYPPV-GIEUSJHHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 11590 nM (pChEMBL 4.940000057220459)
Descriptors: MW 583.8, ALogP 7.73, HBA 4, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)C(NCc4ccc([N+](=O)[O-])cc4)CC[C@]23C)C(=O)O1
InChIKey: VYLMMZXFYJCPRD-GIEUSJHHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 592.82, ALogP 7.36, HBA 6, HBD 2, PSA 101.7, QED 0.15
Compound (SMILES): Cc1oncc1CNC(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: XLUGFNKYTODIAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.44, ALogP 4.45, HBA 4, HBD 3, PSA 99.6, QED 0.41