lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1cccc2ccccc12
InChIKey: KARDFMAAGNCOIX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 445.52, ALogP 3.54, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl
InChIKey: WZELTBNRBAJYKL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 439.51, ALogP 2.78, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: AXXYXJKZPFTSHT-NRFANRHFSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.55, ALogP 2.95, HBA 5, HBD 4, PSA 120, QED 0.32
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)Nc1ccccc1OC)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: GVNQOCXHRUBKCP-QRWLVFNGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 434.54, ALogP 2.76, HBA 5, HBD 4, PSA 120, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: XKIGNDQMTRNUFZ-SFHVURJKSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 434.54, ALogP 2.76, HBA 5, HBD 4, PSA 120, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: SEHYZVQGMMEGTM-KRWDZBQOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 418.49, ALogP 2.22, HBA 5, HBD 3, PSA 111.21, QED 0.46
Compound (SMILES): CCCC1Cc2[nH]nc(C(=O)O)c2C1
InChIKey: IFQBSTZVKJNGLF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 194.23, ALogP 1.62, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): CC(C)C1Cc2[nH]nc(C(=O)O)c2C1
InChIKey: GPBFYQJKFABUGU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 194.23, ALogP 1.48, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): CCC(C)C1Cc2[nH]nc(C(=O)O)c2C1
InChIKey: ILEXWWRONKLMQR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 208.26, ALogP 1.87, HBA 2, HBD 2, PSA 65.98, QED 0.8
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1ccccc1)C2
InChIKey: IARYZYADYJGHHA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 228.25, ALogP 1.99, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cc(F)cc(F)c1F)C2
InChIKey: RLMNVSLAEYDKEG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.22, ALogP 2.41, HBA 2, HBD 2, PSA 65.98, QED 0.83
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cccs1)C2
InChIKey: SFQJREZXBUMOEM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 234.28, ALogP 2.05, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1ccsc1)C2
InChIKey: NORFNLMDAVXSMV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 234.28, ALogP 2.05, HBA 3, HBD 2, PSA 65.98, QED 0.84
Compound (SMILES): Cn1cc(C2Cc3[nH]nc(C(=O)O)c3C2)cn1
InChIKey: XYWIUBWVNYDMDA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 232.24, ALogP 0.72, HBA 4, HBD 2, PSA 83.8, QED 0.8
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)cc1O
InChIKey: WOIMNRLXNFHPCG-RGVLZGJSSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of GTPase activity of Dynamin 1
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 336.35, ALogP 3.02, HBA 5, HBD 3, PSA 91.15, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C#N)c2)CCCCC1
InChIKey: HDLQUIILQOTKOY-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 expressed in Escherichia coli after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 483.6, ALogP 4.62, HBA 4, HBD 3, PSA 85.15, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C#N)c2)CCCCC1
InChIKey: NQOYMRYZCDDPDD-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 441.52, ALogP 3.69, HBA 4, HBD 3, PSA 85.15, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CO)c2)CCCCC1
InChIKey: AMEOCKPYHSSHSL-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 488.62, ALogP 4.09, HBA 4, HBD 4, PSA 81.59, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(S(C)(=O)=O)c2)CCCCC1
InChIKey: STSQRZUZZJGMPW-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 494.6, ALogP 3.23, HBA 5, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(Br)cc5)cc34)cc2)CC1
InChIKey: KLDDIZKJFLATAF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.42, ALogP 6.16, HBA 4, HBD 1, PSA 31.4, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(Cl)cc5)cc34)cc2)CC1
InChIKey: CQERPSZQVAXWHF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.97, ALogP 6.05, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(Nc2ccncc2)c2ccccc12
InChIKey: LZIAGZLGKVTFMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 478.55, ALogP 5.98, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): CNc1nccc(Nc2ccc(C(=O)C(=O)Nc3cc(C(C)(C)C)cc(NS(C)(=O)=O)c3OC)c3ccccc23)n1
InChIKey: KEHWOBPPUFTWHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of phospho-p38 alpha activity by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 576.68, ALogP 4.91, HBA 9, HBD 4, PSA 151.41, QED 0.16
Compound (SMILES): COc1c(NC(=O)C(=O)c2ccc(Oc3ccnc(N4CCOCC4)n3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: FQTSKVOXXUUFEJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 633.73, ALogP 4.76, HBA 10, HBD 2, PSA 149.05, QED 0.2
Compound (SMILES): COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2cccnc2)c2ccccc12
InChIKey: KBPYLWUAVVERFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 463.54, ALogP 5.9, HBA 5, HBD 1, PSA 92.08, QED 0.29
Compound (SMILES): COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccncc2)c2ccccc12
InChIKey: BBBFZXYKWRXJTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.54, ALogP 5.9, HBA 5, HBD 1, PSA 92.08, QED 0.29
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: ORZOCBRCPCCQDN-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate by fluorescence plate reader
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 573.12, ALogP 5.79, HBA 8, HBD 1, PSA 89.51, QED 0.27
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OWRZQDDNDUUITK-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 606.67, ALogP 6.16, HBA 8, HBD 1, PSA 89.51, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(N5CCOCC5)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: XAEATFZFGRMBDN-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 593.63, ALogP 6.24, HBA 8, HBD 1, PSA 95.5, QED 0.24
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: RTYHQIZCRYJKBV-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 594.66, ALogP 6.38, HBA 8, HBD 2, PSA 98.3, QED 0.19
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCS(C)(=O)=O)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GALNGZPXDPAWDR-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 596.13, ALogP 5.5, HBA 9, HBD 2, PSA 129.2, QED 0.22
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NCCO)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: ASTXNDZZOAPTNR-MRXNPFEDSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.04, ALogP 5.45, HBA 8, HBD 3, PSA 115.29, QED 0.23
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VZQLEKQMCOAWNB-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 587.15, ALogP 6.55, HBA 8, HBD 2, PSA 98.3, QED 0.21
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccc(NC5CCN(C)CC5)nc4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: VPGSHWKKZVAVBK-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 587.15, ALogP 6.55, HBA 8, HBD 2, PSA 98.3, QED 0.21
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4ccnc(NC5CCN(C)CC5)n4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: TYQDNFSUWCTPOC-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using diethoxyfluorescein as substrate by fluorescence plate reader
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 588.14, ALogP 5.94, HBA 9, HBD 2, PSA 111.19, QED 0.23
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc(O)c12
InChIKey: LADPNODMUXOPRG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=S(=O)([O-])O[C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SOWRVDSZMRPKRG-YRPOCYRVSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of amylo-1,6-glucosidase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 334.37, ALogP -4.1, HBA 9, HBD 5, PSA 167.58, QED 0.18
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCc4ccccn4)c(C(F)(F)F)c3)cc21
InChIKey: WBECLMOTYUIPIS-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 2291 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.37, ALogP 4.5, HBA 6, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCc4cccnc4)c(C(F)(F)F)c3)cc21
InChIKey: YAMLXUWLQZQANA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.37, ALogP 4.5, HBA 6, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCc4ccncc4)c(C(F)(F)F)c3)cc21
InChIKey: UXTAEAXKLSROGW-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.37, ALogP 4.5, HBA 6, HBD 0, PSA 76.62, QED 0.5
Compound (SMILES): Cc1cccc(CCOc2ccc(-c3cc4c(ncn4C)c(C#N)n3)cc2C(F)(F)F)n1
InChIKey: SPMZWMCHCAPLPO-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 2042 nM (pChEMBL 5.690000057220459)
Descriptors: MW 437.43, ALogP 4.85, HBA 6, HBD 0, PSA 76.62, QED 0.45
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC.Cl
InChIKey: AEPAWKLLGJFXNV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 469.54, ALogP 2.79, HBA 6, HBD 4, PSA 125.99, QED 0.4
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2
InChIKey: NCLJCLRPKWSZNI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.5, ALogP 2.5, HBA 6, HBD 4, PSA 125.99, QED 0.46
Compound (SMILES): CC(C)C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C
InChIKey: MAOHXWSUBYKEOF-OAHLLOKOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.48, ALogP 1.7, HBA 4, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1ccccc1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: IBPQNRBSKJDKTD-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.5, ALogP 2.36, HBA 4, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cccs1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: ORIPMIAPYKWKBP-MRXNPFEDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.53, ALogP 2.42, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): COc1ccccc1C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C
InChIKey: GTQSHMOUSBLBKU-LJQANCHMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.52, ALogP 2.36, HBA 5, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Nc1ccccc1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: LLTYRMITAVAZGX-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.51, ALogP 2.75, HBA 4, HBD 4, PSA 110.77, QED 0.41
Compound (SMILES): Cn1nccc1C1Cc2[nH]nc(C(=O)O)c2C1
InChIKey: ZAJBYTSUTBCMRM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 232.24, ALogP 0.72, HBA 4, HBD 2, PSA 83.8, QED 0.8
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(n1cccn1)C2
InChIKey: SEVACDRXXJKSAI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 218.22, ALogP 0.64, HBA 4, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(n1ccnn1)C2
InChIKey: VIPYEGQUVMYKDY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR10a receptor
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 219.2, ALogP 0.04, HBA 5, HBD 2, PSA 96.69, QED 0.74
Compound (SMILES): CC(=O)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: RETPCFPYNHCPCV-CLLJXQQHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.41, ALogP 2.34, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3ccco3)c2)CCCCC1
InChIKey: KEDWPGTVUZDEGU-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.57, ALogP 5.08, HBA 4, HBD 3, PSA 74.5, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3ccoc3)c2)CCCCC1
InChIKey: RYYWVRRAUVZHKS-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 482.57, ALogP 5.08, HBA 4, HBD 3, PSA 74.5, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3ccsc3)c2)CCCCC1
InChIKey: MMERFYVNJACFER-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.64, ALogP 5.55, HBA 4, HBD 3, PSA 61.36, QED 0.36
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)C(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: MHFIPIQOSXOQOO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 608.4, ALogP 7.74, HBA 6, HBD 1, PSA 105.76, QED 0.22
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(NC(=O)c2ccc(C(=O)O)cc2)c(C(F)(F)F)n1
InChIKey: YNXMROBGLVIHQA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 594.37, ALogP 7.72, HBA 6, HBD 2, PSA 114.55, QED 0.21
Compound (SMILES): Cc1nc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ccc1N(C)C(=O)c1ccc(C(=O)O)cc1
InChIKey: YSVUBTXWBYBSPV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 554.43, ALogP 7.03, HBA 6, HBD 1, PSA 105.76, QED 0.25
Compound (SMILES): CN(CC1CCN(Cc2ccccc2)CC1)C(=O)c1cn(Cc2ccccc2Cl)nn1
InChIKey: MBOPFHPMFNFANK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain membrane
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 437.98, ALogP 3.96, HBA 5, HBD 0, PSA 54.26, QED 0.56
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(F)cc5)cc34)cc2)CC1
InChIKey: RZZOZKNFFPMJFF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.51, ALogP 5.54, HBA 4, HBD 1, PSA 31.4, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc([N+](=O)[O-])c5)cc34)cc2)CC1
InChIKey: XRUMFCRCPBCILD-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.52, ALogP 5.31, HBA 6, HBD 1, PSA 74.54, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc(N)c5)cc34)cc2)CC1
InChIKey: GLUOXTMCSMWSRM-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.54, ALogP 4.98, HBA 5, HBD 2, PSA 57.42, QED 0.47
Compound (SMILES): COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccc(F)nc2)c2ccccc12
InChIKey: DLIGLZOVDFBTKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 481.53, ALogP 6.04, HBA 5, HBD 1, PSA 92.08, QED 0.21
Compound (SMILES): COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(-c2ccnc(C)c2)c2ccccc12
InChIKey: PRULFNBUFLUWHB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha activity by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 477.56, ALogP 6.21, HBA 5, HBD 1, PSA 92.08, QED 0.27
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: OENQIJZSDDCZNC-LJQANCHMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using 7-benzyloxyquinoline as substrate by fluorescence plate reader
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 577.11, ALogP 5.18, HBA 9, HBD 1, PSA 100.43, QED 0.26
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCN5CCN(C)CC5)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: NXOJBDCDDRAJDO-HXUWFJFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 590.15, ALogP 5.09, HBA 9, HBD 1, PSA 94.44, QED 0.26
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3cc(-c4cnn(CCCN(C)C)c4)ccc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: WAMWLVAINQIUBS-GOSISDBHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 549.1, ALogP 5.79, HBA 8, HBD 1, PSA 91.2, QED 0.24
Compound (SMILES): CCN1CCN(CCCn2cc(-c3ccc4c(c3)ncn4-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)cn2)CC1
InChIKey: XWUCTSMJFVUKTR-JOCHJYFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate by fluorescence plate reader
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 618.21, ALogP 5.87, HBA 9, HBD 1, PSA 94.44, QED 0.2
Compound (SMILES): O=S(=O)([O-])OC[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: WBUXSJSEIMPRAS-KETUFZKJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 304.34, ALogP -3.46, HBA 8, HBD 4, PSA 147.35, QED 0.22
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCN4CCCC4=O)c(C(F)(F)F)c3)cc21
InChIKey: DYTVFQRNXUXFAA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.4, ALogP 3.53, HBA 6, HBD 0, PSA 84.04, QED 0.62
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIKey: XUEUQNJYQYMZMM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.39, ALogP 3.66, HBA 6, HBD 1, PSA 75.76, QED 0.73
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIKey: LEQCOSRDVNJGQU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.42, ALogP 3.9, HBA 6, HBD 1, PSA 75.76, QED 0.7
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21
InChIKey: PBHZOHMBRYRIGB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 429.45, ALogP 4.29, HBA 6, HBD 1, PSA 75.76, QED 0.65
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)C23CC4CC(CC(C4)C2)C3)s1
InChIKey: NBKDQESIWDNDOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 cytosolic isoform after 15 mins by Stopped-flow CO2 hydrase assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 342.45, ALogP 1.34, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1
InChIKey: PBFBMBQOJPVXHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.47, ALogP 1.73, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): CC(C)(C)[C@H](NC(=O)N1CCCCC1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: HQWMLSSWYZIULR-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 396.53, ALogP 2.12, HBA 4, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): CN(C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C)c1ccccc1
InChIKey: NUQDAEDQGYBVBV-LJQANCHMSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.54, ALogP 2.77, HBA 4, HBD 3, PSA 101.98, QED 0.47
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Nc1cccs1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: JUAARUKVEDAGSA-MRXNPFEDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 410.54, ALogP 2.81, HBA 5, HBD 4, PSA 110.77, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)N1CCOCC1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: SXUNCVUOMVTCPS-MRXNPFEDSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 398.5, ALogP 0.97, HBA 5, HBD 3, PSA 111.21, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](NC(=O)NC1CCCCC1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: WSHBPGXMGQPDDY-GOSISDBHSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.56, ALogP 2.56, HBA 4, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(Cc2c(C)nn(-c3ccccc3)c2C)CC1
InChIKey: KYLJPWUYWQONIV-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 376.5, ALogP 3.82, HBA 5, HBD 0, PSA 33.53, QED 0.68
Compound (SMILES): COc1ccc(N2CCN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1
InChIKey: NSMZLCUSUKWNNG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 394.49, ALogP 3.96, HBA 5, HBD 0, PSA 33.53, QED 0.66
Compound (SMILES): COc1cccc(N2CCN(Cc3c(C)nn(-c4ccc(F)cc4)c3C)CC2)c1
InChIKey: STSDFTHBTSWXTG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 394.49, ALogP 3.96, HBA 5, HBD 0, PSA 33.53, QED 0.66
Compound (SMILES): CC(C)C(=O)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: FJZCUFZZQCWLDG-BTTYYORXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 >= 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 342.47, ALogP 2.98, HBA 5, HBD 1, PSA 58.12, QED 0.91
Compound (SMILES): O=C(c1ccccc1)N1C[C@@H]2[C@@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: GRUBXWUHHBQVAE-OSYLJGHBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 376.49, ALogP 3.64, HBA 5, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: GRUBXWUHHBQVAE-BJWYYQGGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 376.49, ALogP 3.64, HBA 5, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): O=C(c1cccc(F)c1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: YMAQXTGUXMWEBB-BJWYYQGGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 394.48, ALogP 3.77, HBA 5, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1C[C@@H]2[C@H](CNc3nc(-c4ccccn4)cs3)[C@@H]2C1
InChIKey: JWAOONWMLNPSIN-BJWYYQGGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY Y5 receptor expressed in HEK293 cells assessed as inhibition of calcium level by FLIPR assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.47, ALogP 3.91, HBA 5, HBD 1, PSA 58.12, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3cccs3)c2)CCCCC1
InChIKey: FWWAEKQHRVOHHS-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.64, ALogP 5.55, HBA 4, HBD 3, PSA 61.36, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-c3cscn3)c2)CCCCC1
InChIKey: WWYQZCKTIDDNOQ-AZGAKELHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 499.63, ALogP 4.95, HBA 5, HBD 3, PSA 74.25, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3ccnc3)c2)CCCCC1
InChIKey: AGZWJSVSGAGFQV-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 482.58, ALogP 4.01, HBA 5, HBD 3, PSA 79.18, QED 0.43
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3nccn3)c2)CCCCC1
InChIKey: OWCGQYLBTBEMDE-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 expressed in HEK293 cells assessed as inhibition of amyloid precursor protein cleavage
Measurement: ED50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.56, ALogP 3.4, HBA 6, HBD 3, PSA 92.07, QED 0.43
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(N(C)C(=O)c2cccc(C(=O)O)c2)c(C(F)(F)F)n1
InChIKey: RSRLSXKQQSDZIS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 608.4, ALogP 7.74, HBA 6, HBD 1, PSA 105.76, QED 0.22
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)ncc1[N+](=O)[O-]
InChIKey: GCUIBYDUKQGFPK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.27, ALogP 5.96, HBA 6, HBD 0, PSA 91.29, QED 0.36
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)nc2ccccc12
InChIKey: CLSDNTMQFXWGPW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 427.33, ALogP 7.21, HBA 4, HBD 0, PSA 48.15, QED 0.34
Compound (SMILES): Cc1cc(C(F)(F)F)cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)n1
InChIKey: TYRJUWMBPYZXAP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human GST-fused FXR LBD assessed as cofactor peptide interaction with receptor ligand binding domain by FRET assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 445.27, ALogP 7.07, HBA 4, HBD 0, PSA 48.15, QED 0.42
Compound (SMILES): CCCc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)cnn1-c1ccccc1
InChIKey: VFNCEEJPGNSZGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nicotinic acetylcholine receptor in rat brain membrane
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.54, ALogP 4.22, HBA 4, HBD 1, PSA 50.16, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc(C(F)(F)F)c5)cc34)cc2)CC1
InChIKey: UZEDLEVQHJATDH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.52, ALogP 6.42, HBA 4, HBD 1, PSA 31.4, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc(Cl)c5)cc34)cc2)CC1
InChIKey: XBVRPTCUVVCGKN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 428.97, ALogP 6.05, HBA 4, HBD 1, PSA 31.4, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc3nccc(Nc4ccc(N5CCN(C)CC5)cc4)c3c2)c1
InChIKey: MPYSFSAKGUFQCW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 424.55, ALogP 5.41, HBA 5, HBD 1, PSA 40.63, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(C=O)cc5)cc34)cc2)CC1
InChIKey: GHKIAGUJUFVADU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 assessed as inhibition of [33P]ATP incorporation in to substrate after 30 mins by scintillation counting
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.53, ALogP 5.21, HBA 5, HBD 1, PSA 48.47, QED 0.45
Compound (SMILES): Cl.c1cncc(-c2ccccc2O[C@H]2C[C@@H]3CNC[C@H]2C3)c1
InChIKey: BIXVGALHFDEUFY-PLQYHFKJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from alpha7 nicotinic receptor expressed in human HEK293 cells
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 280.37, ALogP 3.13, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): C[C@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(-c2ccc(F)cc2)c2ccccc12
InChIKey: MKWOBJMHSUQNJB-SFHVURJKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.5, ALogP 4.79, HBA 4, HBD 0, PSA 49.33, QED 0.47
Compound (SMILES): CN(C)CCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F
InChIKey: RVXXVUUDDIUYDK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 5888 nM (pChEMBL 5.230000019073486)
Descriptors: MW 389.38, ALogP 3.47, HBA 6, HBD 0, PSA 66.97, QED 0.67
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCN4CCNC(=O)C4)c(C(F)(F)F)c3)cc21
InChIKey: DVHIPCIEOHKXPC-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 444.42, ALogP 2.34, HBA 7, HBD 1, PSA 96.07, QED 0.65
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc3c(ncn3C)c(C#N)n2)cc1C(F)(F)F
InChIKey: CZLJABZJYZVKFX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 403.41, ALogP 3.86, HBA 6, HBD 0, PSA 66.97, QED 0.59
Compound (SMILES): Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: PRKCPVVVFQOIRM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K by fluorescence assay
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 429.45, ALogP 4.39, HBA 6, HBD 0, PSA 66.97, QED 0.54
Compound (SMILES): COCCNC(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C
InChIKey: GEBZGSJAHHGWIS-OAHLLOKOSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 386.49, ALogP 0.87, HBA 5, HBD 4, PSA 120, QED 0.27
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Nc1ccccn1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: CTZCNABWSHPRFB-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.5, ALogP 2.14, HBA 5, HBD 4, PSA 123.66, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Nc1ccncc1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: PIMWNKBQHRMGSL-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.5, ALogP 2.14, HBA 5, HBD 4, PSA 123.66, QED 0.41
Compound (SMILES): CC(C)(C)[C@H](NC(=O)Nc1cccnc1)C(=O)N(CC(=O)NO)CC1CCCC1
InChIKey: NEHIXFABIXCBJT-QGZVFWFLSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9I7A8
Assay: Inhibition of Pseudomonas aeruginosa Peptide deformylase by fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.5, ALogP 2.14, HBA 5, HBD 4, PSA 123.66, QED 0.41
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: IRVSVOGCUKJKED-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 384.89, ALogP 4.3, HBA 4, HBD 0, PSA 24.3, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(Cc3cn(-c4ccccc4)nc3C)CC2)cc1
InChIKey: CZRUWILQRBMSBH-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.48, ALogP 3.51, HBA 5, HBD 0, PSA 33.53, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: XJELAYAYXDVSNB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.44, ALogP 3.64, HBA 4, HBD 0, PSA 24.3, QED 0.72
Compound (SMILES): Cc1c(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cnn1-c1ccccc1
InChIKey: QDKFLZHGDCWFPF-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smoothened transfected in HEK293 cells by transient transfection cell-based assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.45, ALogP 4.52, HBA 4, HBD 0, PSA 24.3, QED 0.64