lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C#N)ccc1-c1cc2c(cc1F)NC(=O)C2(C)C
InChIKey: UWFRUEUBOYKJIU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 283.31, ALogP 2.93, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): CC(=O)Nc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: FKWNVSYZIFWUNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 358.2, ALogP 3.49, HBA 5, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(NS(C)(=O)=O)c23)C1(C)C
InChIKey: IMVPJCWCKUNHSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 447.6, ALogP 3.21, HBA 6, HBD 1, PSA 80.64, QED 0.66
Compound (SMILES): NCCCC(=O)Nc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: ARQDOVXGEPMNRY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.35, ALogP 3.82, HBA 4, HBD 4, PSA 104.45, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(=O)NCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WUPNBGOBZWSAPY-RUPCYPOASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from MC4R
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 884.01, ALogP 0.77, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc([N+](=O)[O-])c1
InChIKey: NDNMHHFETMBSOL-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 491.54, ALogP 2.66, HBA 7, HBD 3, PSA 125.17, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: RGZNEXHZUKHBNS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 475.03, ALogP 6.65, HBA 3, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: PHFUCJXOLZAQNH-OTMOLZNZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 498.75, ALogP 7.66, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2sc(C(=O)NO)cc2c1
InChIKey: AYICHPSZNZPZJW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 312.35, ALogP 3.27, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)NO)sc2c1)c1ccc2ccccc2c1
InChIKey: PCQHVKPOXPTMOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.41, ALogP 4.43, HBA 4, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): FCCCOc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: XWFSWRARAVLBFN-ICSRJNTNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 361.48, ALogP 4.25, HBA 4, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: FBYDVYUKCVAEAU-WMZOPIPTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 343.45, ALogP 3.3, HBA 5, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): FCCOc1ccccc1S[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: JTLPJEXKDFZLAY-HKUYNNGSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 347.46, ALogP 3.86, HBA 4, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: SLTMEZLQPRTTBL-WYUUTHIRSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I]echistatin from human integrin alpha-V-beta-3 receptor by solid phase assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccncc2)n1
InChIKey: SGDGSDPRWPCTHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.4, ALogP 1.68, HBA 6, HBD 0, PSA 76.05, QED 0.85
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCCC2)nc(-c2ccccc2)n1
InChIKey: XVESHLWLQJLGGM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.41, ALogP 2.29, HBA 5, HBD 0, PSA 63.16, QED 0.87
Compound (SMILES): CCOC(=O)C(Cc1ccc(Cl)cc1Cl)c1ccno1
InChIKey: AXKQUNLOEFWORV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.17, ALogP 3.87, HBA 4, HBD 0, PSA 52.33, QED 0.79
Compound (SMILES): COc1ccc(-c2cc(CNS(=O)(=O)c3ccccc3)on2)cc1
InChIKey: GHLQJCUCOQSQFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 344.39, ALogP 2.83, HBA 5, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: LYDVUNMUKWQJAS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.76, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): OCCN(CCO)CCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: RYYYBFUXSZRPRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 447.34, ALogP 2.23, HBA 8, HBD 4, PSA 106.43, QED 0.38
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc(N)c23)C1(C)C
InChIKey: XCBYGYHHTWZKKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 369.51, ALogP 3.42, HBA 5, HBD 1, PSA 60.49, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc2c1c(C(=O)C1C(C)(C)C1(C)C)cn2CCN1CCOCC1
InChIKey: OCDPRZTVUBXJND-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 3.8, HBA 5, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1
InChIKey: JTROBHIBXSVMKT-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 446.55, ALogP 2.75, HBA 5, HBD 3, PSA 82.03, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: VANVVYOTKNTIED-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 327.38, ALogP 2.58, HBA 5, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): CSc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: ZWMWTNKSRCRPSI-WMZOPIPTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 315.44, ALogP 3.52, HBA 4, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1cccc(Nc2ncnc3ccncc23)c1NCCCn1ccnc1
InChIKey: AMJXCROVFRQROE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 359.44, ALogP 3.78, HBA 7, HBD 2, PSA 80.55, QED 0.49
Compound (SMILES): Cc1cccc(Nc2ncnc3ccncc23)c1NCCCN1CCOCC1
InChIKey: IFRKWZRENNXHNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 378.48, ALogP 3.21, HBA 7, HBD 2, PSA 75.2, QED 0.61
Compound (SMILES): Cc1cccc(Nc2ncnc3ccncc23)c1NCCCN1CCN(C)CC1
InChIKey: QRUARRFEABCHAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 391.52, ALogP 3.13, HBA 7, HBD 2, PSA 69.21, QED 0.6
Compound (SMILES): Cc1cccc(Nc2ncnc3ccncc23)c1NCCCCN(C)C
InChIKey: CISJSHMLWNAAOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 350.47, ALogP 3.83, HBA 6, HBD 2, PSA 65.97, QED 0.6
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCC1)C(=O)N2
InChIKey: FYYJYCODYXFNFD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 291.35, ALogP 3.33, HBA 3, HBD 1, PSA 57.82, QED 0.88
Compound (SMILES): CCC1(CC)C(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: CMXIMJSCWXYPJR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 293.37, ALogP 3.57, HBA 3, HBD 1, PSA 57.82, QED 0.94
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCOCC3)c3cccc([N+](=O)[O-])c23)C1(C)C
InChIKey: CZHOXYKXIPYLJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 399.49, ALogP 3.75, HBA 6, HBD 0, PSA 77.61, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCC(=O)NCCCN(CC(N)=O)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: FTHTUSUQUUNCDD-DYLMPHRMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from MC4R
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 878.05, ALogP 0.79, HBA 8, HBD 10, PSA 286.59, QED 0.05
Compound (SMILES): COc1cccc(C(=O)N[C@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: MCVSUAXKBBAXPV-QLDGPFJWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 476.57, ALogP 2.76, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): O=C(CCCO)Nc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)c1
InChIKey: CZNYCXKBVBCCHX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of chlorinating activity of recombinant myeloperoxidase by taurine assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.34, ALogP 3.86, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cccc[n+]1[O-])CC2
InChIKey: BEWXCKHNNXXEFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1cc[n+]([O-])cc1)CC2
InChIKey: DVQXAHGZSWJSQT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37
Compound (SMILES): O=C(Nc1ccc2sc(C(=O)NO)cc2c1)c1ccccc1
InChIKey: YWKVUIZHAYBTCW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 106.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.35, ALogP 3.27, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=S(=O)(O)CCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: BYQCSRHAARJJML-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 424.28, ALogP 2.83, HBA 7, HBD 3, PSA 117.1, QED 0.52
Compound (SMILES): CN(CC(=O)O)c1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: RQHIAPDOHIVIBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 388.23, ALogP 3.05, HBA 6, HBD 2, PSA 91.24, QED 0.69
Compound (SMILES): O=C(O)CCCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: KGCNYHNIIAEQSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 402.25, ALogP 3.81, HBA 6, HBD 3, PSA 100.03, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(-n3cnnn3)cc2)cc1
InChIKey: HYHBTUQUIVVEHT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 2.31, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12
InChIKey: OLUDUXWVPIEHDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 313.36, ALogP 5.2, HBA 1, HBD 2, PSA 53.09, QED 0.55
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCO
InChIKey: GLWULQDVZHSINV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 420.56, ALogP 3.05, HBA 3, HBD 3, PSA 92.64, QED 0.49
Compound (SMILES): N#CCCN/C(N)=N\C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: VFUAEAGDSUOPNB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 429.57, ALogP 3.97, HBA 3, HBD 2, PSA 96.2, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: OHAWPPHSUKQECV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): Nc1n[nH]c2cncc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: MNZGLNJCEGVMQR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 430.37, ALogP 5.01, HBA 4, HBD 4, PSA 108.72, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Cn3cccc(O)c3=O)cc2)cc1
InChIKey: SMWUMKAFRZUPSV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 371.41, ALogP 2.66, HBA 6, HBD 1, PSA 85.6, QED 0.75
Compound (SMILES): O=c1c(O)cccn1CS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: GLZLLWJIHUOGHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 391.83, ALogP 3.43, HBA 6, HBD 1, PSA 85.6, QED 0.72
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: JUVLUOYDHJEJIQ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 344.44, ALogP 4.45, HBA 3, HBD 0, PSA 51.21, QED 0.46
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)Cn3cccc(O)c3=O)cc2)cc1
InChIKey: GWAXDFHSCOMEEA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 387.41, ALogP 2.79, HBA 7, HBD 1, PSA 94.83, QED 0.7
Compound (SMILES): CNC(=O)O[C@H](C[C@@H](C)NC(=O)Nc1cccc(-c2nnnn2C)c1)N1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: VFFNPYOBHDRIJA-LJFZDNNRSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 538.63, ALogP 3.55, HBA 8, HBD 3, PSA 126.3, QED 0.38
Compound (SMILES): CC(C)C[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: LVNMVTRHDJLKCU-RMUDUWAUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 523.66, ALogP 4.22, HBA 7, HBD 3, PSA 108.2, QED 0.37
Compound (SMILES): C[C@H](CC(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: UQBFRDAXMOLPES-MJGOQNOKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 479.56, ALogP 3.4, HBA 6, HBD 2, PSA 105.04, QED 0.54
Compound (SMILES): CCC[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nnnn2C)cc(C(C)(C)O)c1
InChIKey: RECBRJKCPMUFRD-BKMJKUGQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 551.71, ALogP 4.88, HBA 7, HBD 3, PSA 108.2, QED 0.31
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2C#N)CC1
InChIKey: XTNITBVIVBRMHV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 277.8, ALogP 2.74, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1CCC(N(C)Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIKey: BLKWYBIBFDPURB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in insect SF9 cells after 1 hr
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 297.79, ALogP 2.77, HBA 4, HBD 0, PSA 49.62, QED 0.63
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: QUZXTJYADOYRDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 413.95, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1
InChIKey: ZRHGDWMRFCDZHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.5, ALogP 3.51, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(Cc2ccncc2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: QLGNZVONZITDQZ-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 602.63, ALogP 7.82, HBA 5, HBD 0, PSA 60.25, QED 0.15
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(Cc2ccccn2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: SBUOEDZNQBDAAC-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 1179 nM (pChEMBL 5.929999828338623)
Descriptors: MW 602.63, ALogP 7.82, HBA 5, HBD 0, PSA 60.25, QED 0.15
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(-c2ccccc2)n1-c1ccc(C#N)cc1
InChIKey: LLWTUWIDJDSBAJ-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 652.71, ALogP 7.01, HBA 6, HBD 0, PSA 96.06, QED 0.16
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(OC)c1
InChIKey: DIKWOUATAGYMJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.53, ALogP 3.52, HBA 5, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: GANMCBAUYLIAOL-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 357.39, ALogP 3.56, HBA 5, HBD 1, PSA 102.2, QED 0.57
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc2nnnn2n1
InChIKey: JFSXSNSCPNFCDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 245.27, ALogP 0.69, HBA 6, HBD 0, PSA 79.03, QED 0.62
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NTFMFANVPWIUGQ-UKILVPOCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 474.56, ALogP 3.21, HBA 6, HBD 3, PSA 103.79, QED 0.36
Compound (SMILES): N/C(=N/C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NCCCO
InChIKey: CSKSXMSGBMJKQZ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 434.58, ALogP 3.44, HBA 3, HBD 3, PSA 92.64, QED 0.35
Compound (SMILES): C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: SIICAQVADMFEDB-LADGPHEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 458.52, ALogP 2.29, HBA 6, HBD 3, PSA 103.79, QED 0.29
Compound (SMILES): N#CCCCN/C(N)=N\C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2
InChIKey: SBURTOXJOBDAJO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 443.6, ALogP 4.36, HBA 3, HBD 2, PSA 96.2, QED 0.38
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1
InChIKey: BDPBZUHWAVABDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 376.4, ALogP 4.3, HBA 4, HBD 4, PSA 108.72, QED 0.43
Compound (SMILES): Cc1ccc(Oc2ccc(S(=O)(=O)Cn3cccc(O)c3=O)cc2)cc1
InChIKey: AIMZNBMNWSVLMC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 371.41, ALogP 3.09, HBA 6, HBD 1, PSA 85.6, QED 0.74
Compound (SMILES): O=c1c(O)cccn1CS(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: CDYLCTGLLNQEQF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 441.38, ALogP 3.68, HBA 7, HBD 1, PSA 94.83, QED 0.63
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)Cc3cccn(O)c3=O)cc2)cc1
InChIKey: WKRVNRRBAKSSCD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 387.41, ALogP 2.86, HBA 7, HBD 1, PSA 94.83, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2cccc(O)c2=O)cc1
InChIKey: SCABKVASOUSOGA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 279.32, ALogP 1.29, HBA 5, HBD 1, PSA 76.37, QED 0.92
Compound (SMILES): CCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: QTDVUUSBCIIYIV-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 316.38, ALogP 3.67, HBA 3, HBD 0, PSA 51.21, QED 0.55
Compound (SMILES): CCCCCCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: HIQQJIUOQKSANW-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 328.44, ALogP 4.79, HBA 2, HBD 0, PSA 40.13, QED 0.36
Compound (SMILES): CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
InChIKey: LGBYSBJDEXOENJ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human recombinant carboxylesterase 1 after 15 mins
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 288.33, ALogP 2.89, HBA 3, HBD 0, PSA 51.21, QED 0.61
Compound (SMILES): CC(C)[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: YXGHCLLTAXLPMG-KSNOWIBYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 509.63, ALogP 3.83, HBA 7, HBD 3, PSA 108.2, QED 0.4
Compound (SMILES): CCCCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: PWWCYKIIRMNUAY-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 300.39, ALogP 4.01, HBA 2, HBD 0, PSA 40.13, QED 0.43
Compound (SMILES): CCC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: YVVCYGCCIFEDCL-QUURXOELSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.63, ALogP 3.97, HBA 7, HBD 3, PSA 108.2, QED 0.38
Compound (SMILES): CC[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-c2nnnn2C)cc(C(C)(C)O)c1
InChIKey: NQAYKLXCSBWKMD-SQJMNOBHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 537.68, ALogP 4.49, HBA 7, HBD 3, PSA 108.2, QED 0.35
Compound (SMILES): C[C@H](CCN1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cc(-n2cccn2)cc(-n2cccn2)c1
InChIKey: USWHNYCYCAKUDH-VWNXMTODSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 515.64, ALogP 5.05, HBA 6, HBD 2, PSA 80.01, QED 0.33
Compound (SMILES): O=C(NCCCN1CCC[C@@H](Cc2ccc(F)cc2)C1)Nc1cc(-n2cccn2)cc(-n2cccn2)c1
InChIKey: MJKZXBYUDVUDPD-QHCPKHFHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.61, ALogP 4.66, HBA 6, HBD 2, PSA 80.01, QED 0.33
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(Cl)n1-c1ccc(C#N)cc1
InChIKey: UEGRFLJIJHRWCC-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 611.06, ALogP 6, HBA 6, HBD 0, PSA 96.06, QED 0.26
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(Cl)cc1
InChIKey: CVFUNUQUAWLUGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 415.97, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1cccc(Cl)c1
InChIKey: RGPYWCVMPLKNBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 415.97, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CCOc1ccc(-n2cc(-c3ccccc3)nc2[C@@H](C)N(Cc2cccnc2)C(=O)Cc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: UPKPTKMVESKOMT-HSZRJFAPSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 602.63, ALogP 7.82, HBA 5, HBD 0, PSA 60.25, QED 0.15
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(C#N)n1-c1ccc(C#N)cc1
InChIKey: MFWMSQGUQMPADM-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 601.63, ALogP 5.22, HBA 7, HBD 0, PSA 119.85, QED 0.29
Compound (SMILES): Cc1ccc2ccc3c(c2n1)NS(=O)(=O)c1ccc(O)cc1-3
InChIKey: YXCQOKDIVHUISG-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.35, ALogP 3.03, HBA 4, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): COc1ccc2c(c1)-c1ccc3ccc(C)nc3c1NS2(=O)=O
InChIKey: CJMJVNINRKQIFC-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 326.38, ALogP 3.33, HBA 4, HBD 1, PSA 68.29, QED 0.74
Compound (SMILES): Cc1ccc2ccc3c(c2n1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1-3
InChIKey: MXKZFNJSAXLWNC-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.35, ALogP 4.34, HBA 3, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): C=C(C)CN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: JJARNQDLIPGYKD-UKILVPOCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 474.56, ALogP 3.23, HBA 6, HBD 3, PSA 103.79, QED 0.26
Compound (SMILES): COc1cc2ccc(C)nc2c2c1-c1cc(C)ccc1S(=O)(=O)N2
InChIKey: UXHUBTDSTIIYHF-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 340.4, ALogP 3.64, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): Cc1ccc2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2n1
InChIKey: MZDNYCYPYVLIBI-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 411.36, ALogP 4.27, HBA 5, HBD 1, PSA 102.2, QED 0.51
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(C)cc2[N+](=O)[O-])c2ncccc2c1
InChIKey: RPEDBQBZXNEPMD-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 373.39, ALogP 3.26, HBA 6, HBD 1, PSA 111.43, QED 0.54
Compound (SMILES): Nc1n[nH]c2cncc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: YWVKJQMEFHIQDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 378.82, ALogP 4.5, HBA 4, HBD 4, PSA 108.72, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2cccn(O)c2=O)cc1
InChIKey: XITKJDIGEPUHLE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.32, ALogP 1.07, HBA 6, HBD 1, PSA 85.6, QED 0.85
Compound (SMILES): CCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: WVDSELHSQAACKS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant carboxylesterase 2 after 5 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 272.33, ALogP 3.23, HBA 2, HBD 0, PSA 40.13, QED 0.48
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-ZEQKJWHPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effect on VDR transcriptional activity in human osteosarcoma cells in presence of 5% fetal calf serum
Measurement: EC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45
Compound (SMILES): CCCCCCCCCCSCC(=O)C(F)(F)F
InChIKey: PGAJDYUDVRIKCP-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 284.39, ALogP 4.99, HBA 2, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CCCCCCCCCCCCSCC(=O)C(F)(F)F
InChIKey: NACMLRDTSWENRZ-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 312.44, ALogP 5.77, HBA 2, HBD 0, PSA 17.07, QED 0.4
Compound (SMILES): CCCC[S+]([O-])CC(=O)C(F)(F)F
InChIKey: MFTBLUCHUFLEGX-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of pig liver carboxylesterase after 15 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 216.22, ALogP 1.67, HBA 2, HBD 0, PSA 40.13, QED 0.66
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: NXSAJAWQRXMZIP-NQIIRXRSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhibition of eotaxin-induced chemotaxis
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 507.61, ALogP 4.07, HBA 7, HBD 2, PSA 105.04, QED 0.42
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ccccc3c2=O)cc1
InChIKey: WMCUXVITTPCZQN-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 604.6, ALogP 6.67, HBA 6, HBD 0, PSA 77.32, QED 0.18
Compound (SMILES): CC[C@H](C[C@@H](O)N1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: HTZBCHVAMWNYJY-BPUDTRNYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 495.6, ALogP 3.58, HBA 7, HBD 3, PSA 108.2, QED 0.42
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: YMMAHNYFXNAREN-AVRDEDQJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 467.59, ALogP 5.09, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DTGQAURGKWOQAA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.41, ALogP 5.06, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(C(F)F)n1-c1ccc(C#N)cc1
InChIKey: GZHSMWZVVOFMBP-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 626.62, ALogP 6.28, HBA 6, HBD 0, PSA 96.06, QED 0.23
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc(C2CC2)c(C(F)(F)F)n1-c1ccc(C#N)cc1
InChIKey: YKOJTKQYNJXPJF-QGZVFWFLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP10 from human recombinant CXCR3 receptor expressed in IL2-activated human PBMC in presence of plasma
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 644.61, ALogP 6.37, HBA 6, HBD 0, PSA 96.06, QED 0.24
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1
InChIKey: KYHYNSQLYDXSNK-MXWGZHRFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 607.7, ALogP 4.04, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CNCc1cc(C(=O)N2CCCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: FSAUBGQRVAOUAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 427.61, ALogP 4.48, HBA 5, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2cc(Cl)ccc21
InChIKey: JVPPTVNJBXFSPQ-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.77, ALogP 3.67, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): Cc1cnc2c3c(ccc2c1)-c1ccccc1S(=O)(=O)N3
InChIKey: IJYUOIAZTPLDSK-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.35, ALogP 3.32, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=S1(=O)Nc2c(ccc3cccnc23)-c2cc(F)ccc21
InChIKey: KNMYXLXOQAHLHK-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 300.31, ALogP 3.16, HBA 3, HBD 1, PSA 59.06, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: XFAYJVUYCNWUEQ-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.33, ALogP 3.96, HBA 5, HBD 1, PSA 102.2, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: CNSXDPYRIAFYKG-LADGPHEKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 460.53, ALogP 2.84, HBA 6, HBD 3, PSA 103.79, QED 0.27
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc2cccnc12
InChIKey: VTMJBTAZUZNDBS-UHFFFAOYSA-N
Target: NF-kappa-B inhibitor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P25963
Assay: Induction of human IkappaBalpha stabilization in OCI-Ly3 cells assessed as ratio of green light emiting IkappaBalpha-fused luciferase expression to red light emiting native luciferase expression
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP 3.25, HBA 5, HBD 1, PSA 102.2, QED 0.58
Compound (SMILES): Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(CC(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: QFAVBCHJZGCQGB-UKILVPOCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4948 nM (pChEMBL 5.306000232696533)
Descriptors: MW 476.58, ALogP 3.31, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cncc4[nH]nc(N)c34)cc2)c1
InChIKey: FOONBYIHFUMRSX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 358.41, ALogP 4.16, HBA 4, HBD 4, PSA 108.72, QED 0.44
Compound (SMILES): CCC(CC)(c1ccc(OC[C@H](O)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1
InChIKey: AIKLCYAFOOBGEV-BVAGGSTKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Effect on VDR transcriptional activity in human osteosarcoma cells in presence of 5% fetal calf serum
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 458.64, ALogP 4.93, HBA 5, HBD 3, PSA 79.15, QED 0.45