lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21
InChIKey: PAFUSPHVWCFJIW-HKBQPEDESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.61, ALogP 5.19, HBA 4, HBD 1, PSA 75.19, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1cnc2ccccc2n1)c1ccccc1
InChIKey: IGHPTAREJWSZLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist activity at 5HT3 receptor in guinea pig ileum longitudinal muscle myenteric plexus assessed as inhibition of 2-methyl-5-HT-induced contraction
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 368.4, ALogP 4.13, HBA 4, HBD 2, PSA 83.98, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: OROFZAZESKXAEE-XWEVEMRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [1,2,6,7-3H]-cortisol to cortisone by scintillation counting
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 511.75, ALogP 6.56, HBA 3, HBD 2, PSA 83.47, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOC(C)(C)C3)ns2)n1
InChIKey: VSWKXSQVHOPGGK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 424.53, ALogP 3.24, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(C)N3CCOCC3)ns2)n1
InChIKey: AKNTUJPSYOXWTN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 410.51, ALogP 3.02, HBA 9, HBD 2, PSA 96.26, QED 0.52
Compound (SMILES): O=C(NCc1cccnc1)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: XBQOWXKKLBELLJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.78, ALogP 3.73, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ncccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: VXEPIOIRYOEGPA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.81, ALogP 4.04, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(NCc1cccnc1Cl)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: JJLXCDLYMWHMIF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 358.23, ALogP 4.38, HBA 3, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C(C)C)C3)C[C@H]2C1
InChIKey: DFPLYLKKYSEABD-MAOIWGCQSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 525.72, ALogP 2.94, HBA 6, HBD 0, PSA 86.71, QED 0.53
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F
InChIKey: IMKMZPHENJBYRA-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 407.92, ALogP 4.34, HBA 4, HBD 4, PSA 73.39, QED 0.27
Compound (SMILES): Cc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1
InChIKey: WXSSZKMYHPTKFZ-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 387.5, ALogP 4, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc1OC
InChIKey: IPTUIDCRPMGNLC-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 455.23, ALogP 4.81, HBA 4, HBD 0, PSA 51.13, QED 0.62
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)c(OC)c1OC
InChIKey: XJHZPWBYOWIKGQ-ZROIWOOFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.26, ALogP 4.82, HBA 5, HBD 0, PSA 60.36, QED 0.57
Compound (SMILES): O=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C\c1ccc(O)c(OCc2ccc(F)cc2)c1
InChIKey: WCDUFYWULUEUHS-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.4, ALogP 3.89, HBA 7, HBD 2, PSA 142.57, QED 0.3
Compound (SMILES): O=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C\c1ccc(OCc2ccc(F)cc2)c(O)c1
InChIKey: RMVALHAPVDAORI-GRSHGNNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 477.4, ALogP 3.89, HBA 7, HBD 2, PSA 142.57, QED 0.3
Compound (SMILES): N#Cc1ccc(N[C@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc1
InChIKey: KYQVHOMHIXJGBI-CUGSZRRRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 409.49, ALogP 2.26, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(OC(F)F)cc1
InChIKey: SZEWRLGZVREANQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 466.47, ALogP 5.44, HBA 7, HBD 0, PSA 74.45, QED 0.2
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(OC(F)(F)F)cc1
InChIKey: KOPCIFXZCOLPTQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 484.46, ALogP 5.74, HBA 7, HBD 0, PSA 74.45, QED 0.2
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C(F)(F)F)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIKey: TUCMXJIBAWTKEL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 540.54, ALogP 5.28, HBA 6, HBD 2, PSA 94.48, QED 0.27
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2ccc(C(=O)N(C)C(C)C)nc21
InChIKey: PMUOHBSREMELBN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 434.5, ALogP 3.07, HBA 7, HBD 1, PSA 113.14, QED 0.55
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(C#N)cc3)CC2)c1
InChIKey: GUOQVYSYBNSMPJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 63.95 nM (pChEMBL 7.190000057220459)
Descriptors: MW 364.45, ALogP 2.12, HBA 5, HBD 1, PSA 68.6, QED 0.85
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ncccc3C#N)CC2)c1
InChIKey: QYYHRSROCIJIIK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 365.44, ALogP 1.51, HBA 6, HBD 1, PSA 81.49, QED 0.84
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccc(F)cc1
InChIKey: VXDJPSJBLNTNHV-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 281.29, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1cccc(Br)c1
InChIKey: VCHRCLNIIWLDLA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 342.2, ALogP 3.61, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccc(Br)cc1
InChIKey: GSCKZFSBVHCSKZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 342.2, ALogP 3.61, HBA 2, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: YKYXRBGXRWIWAW-LUHWTZLKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(CCCO)nn2)[C@H]1NC(C)=O
InChIKey: SRPAWFOAIVGZIY-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 394.47, ALogP 1.24, HBA 7, HBD 3, PSA 126.57, QED 0.54
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: JKCIYQZEOOVDSK-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.5, ALogP 2.8, HBA 6, HBD 0, PSA 53.27, QED 0.57
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: XFHALGSKHOYJIY-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using acetylcholine as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.53, ALogP 3.19, HBA 6, HBD 0, PSA 53.27, QED 0.43
Compound (SMILES): CCC(C)Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: QAQMQLZJRPSYPZ-PSRIUPCASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.46, ALogP 3.91, HBA 4, HBD 1, PSA 67.92, QED 0.76
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC(F)(F)F)c2)N=C1N
InChIKey: YRLBQVQPCPSMRE-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.4, ALogP 4.2, HBA 4, HBD 1, PSA 67.92, QED 0.66
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(OCCCCF)c2)N=C1N
InChIKey: VRIMUGPJBNOXQZ-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.41, ALogP 3.59, HBA 5, HBD 1, PSA 77.15, QED 0.48
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCCC(F)(F)F)c2)N=C1N
InChIKey: QLEGEHLCGYEGPB-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.37, ALogP 3.65, HBA 5, HBD 1, PSA 77.15, QED 0.66
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FPCAVCFXHUFGLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.54, ALogP 2.39, HBA 5, HBD 2, PSA 97.43, QED 0.61
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BGUBJDJONYYYEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 440.57, ALogP 2.78, HBA 5, HBD 2, PSA 97.43, QED 0.53
Compound (SMILES): O=C(NO)c1cnc(N2C[C@H]3CN(Cc4ccc5ccccc5c4)C[C@H]3C2)nc1
InChIKey: KPGKJQJLWZJYMJ-BGYRXZFFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 at 50 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 2.32, HBA 6, HBD 2, PSA 81.59, QED 0.53
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(N(C)Cc2ccc3c(c2)OCO3)n1
InChIKey: UZZMYRUNKVAXKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.49, ALogP 4.66, HBA 8, HBD 2, PSA 92.63, QED 0.45
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Oc1nc(O)nc(NCc2ccc3occc3c2)n1
InChIKey: CBXHXHCQNJIRQE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 424.46, ALogP 5.7, HBA 7, HBD 2, PSA 93.3, QED 0.36
Compound (SMILES): C[Si](C)(C)C#Cc1ccc2[nH]c3cnc(C(=O)OCC(F)(F)F)cc3c2c1
InChIKey: AYRJXCIMSHQLPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.44
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: LHZRRFPLRXPXFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.13, ALogP 4.04, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@H](O)CO)c(C)c1
InChIKey: SCPOHERMZHBFPM-HSZRJFAPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 456.62, ALogP 5.14, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)C=[N+](C)CC2.O=C([O-])C(F)(F)F
InChIKey: IHTJCZUOTYGPJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.24, ALogP 1.02, HBA 2, HBD 1, PSA 32.47, QED 0.67
Compound (SMILES): COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O.O=C(O)C(F)(F)F
InChIKey: CFIVWPVHTIZCHA-RSAXXLAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 72200 nM (pChEMBL 4.139999866485596)
Descriptors: MW 329.4, ALogP 2.89, HBA 5, HBD 2, PSA 62.16, QED 0.9
Compound (SMILES): Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc([C@@](C)(NCC(=O)O)C(=O)N3CCCC3)ccc21
InChIKey: MAOALPSHCIBFJZ-RUZDIDTESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 477.57, ALogP 1.98, HBA 7, HBD 5, PSA 149.36, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: TYXLHQSDADSIAB-DLBZAZTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.64, ALogP -2.2, HBA 7, HBD 9, PSA 245.24, QED 0.05
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1
InChIKey: HXYFTCBUYCZYRZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 510.48, ALogP 4.11, HBA 9, HBD 2, PSA 120.03, QED 0.35
Compound (SMILES): CC(=O)N1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1
InChIKey: FZXMYKGXLJPDMQ-FXAWDEMLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 515.04, ALogP 2.41, HBA 6, HBD 3, PSA 110.43, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CC1
InChIKey: FJIMJPFTRLZRAJ-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.49, ALogP 2.84, HBA 5, HBD 3, PSA 79.18, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C3CCOC3)c2)CC1
InChIKey: IROUFPLAOXNCIN-ZJWHSJSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 444.52, ALogP 3.16, HBA 4, HBD 3, PSA 70.59, QED 0.56
Compound (SMILES): CC1CC(O)(CCc2ccc3ccccc3c2)C(C)CN1C
InChIKey: ICKWJAMESDNKEK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 297.44, ALogP 3.86, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CC1CN2CCCC2CC1(O)C#Cc1cccc2ccccc12
InChIKey: KJULEEZSUWCDAJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 305.42, ALogP 3.43, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): CC1CN2CCCC2CC1(O)CCc1cccc2ccccc12
InChIKey: HAVRDOLEAZFMQM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 309.45, ALogP 4.01, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): Nc1nc(SCc2ccccc2)c2ncn(Cc3ccccc3)c2n1
InChIKey: DNNVKRLIFZPYGL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.45, ALogP 3.75, HBA 6, HBD 1, PSA 69.62, QED 0.44
Compound (SMILES): CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LCHYXWHFOJGIHN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.47, ALogP 4.91, HBA 4, HBD 0, PSA 49.62, QED 0.35
Compound (SMILES): N#Cc1nc(CCCNCC(=O)O)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XMLIWPSXHXPJCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.33, ALogP 2.64, HBA 5, HBD 2, PSA 98.9, QED 0.73
Compound (SMILES): N#Cc1nc(CCCNCc2nnn[nH]2)cc(-c2cccc(C(F)(F)F)c2)n1
InChIKey: WLJXURAHAWMTTA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.36, ALogP 2.27, HBA 7, HBD 2, PSA 116.06, QED 0.6
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3scc(C(=O)N4CCCCC4)c3c2)CC1
InChIKey: UYWZQGGEESMROT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 399.56, ALogP 3.69, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): O=C(c1ccc2scc(C(=O)N3CCCCC3)c2c1)N1CCN(C2CCC2)CC1
InChIKey: XRYJTISFHQDRSM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by fluid scintillation counting
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.57, ALogP 3.84, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@](CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)NC1
InChIKey: OVKFQKXVHAJHEJ-XORNHQRDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 502.5, ALogP 5.98, HBA 3, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)C2CC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QVIGMIXQFMLDIS-CFJRQAHESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 514.51, ALogP 5.98, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCCn1ccnc1
InChIKey: ASXRRKHVPSCFDA-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.85, ALogP 3.09, HBA 7, HBD 1, PSA 57.76, QED 0.67
Compound (SMILES): Fc1ccc(OCc2nnc([S-])n2Cc2ccc(-c3ccccc3)cc2)cc1.[K+]
InChIKey: NLIQXWREIWJICF-UHFFFAOYSA-M
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS-5 by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.47, ALogP 5, HBA 5, HBD 1, PSA 39.94, QED 0.47
Compound (SMILES): Cc1ccccc1Oc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: KLJNZCHPACQUDJ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.51, ALogP 4.78, HBA 4, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): Cc1ccccc1Sc1c(C(=O)N2CCNCC2)c2ccccc2n1-c1ccccc1
InChIKey: CINYCCNFMARISY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 427.57, ALogP 5.14, HBA 4, HBD 1, PSA 37.27, QED 0.49
Compound (SMILES): Cc1ccc(F)cc1Oc1c(C(=O)N2CCNCC2)c2ccc(OCC(=O)O)cc2n1-c1ccccc1
InChIKey: INFCUHACNXFUGN-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.53, ALogP 4.38, HBA 6, HBD 2, PSA 93.03, QED 0.39
Compound (SMILES): COc1ccc2c(C(=O)N3CCNCC3)c(Cc3cccc(F)c3C)n(-c3ccccc3)c2c1
InChIKey: KYBHINSMPOVFDS-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.55, ALogP 4.72, HBA 4, HBD 1, PSA 46.5, QED 0.47
Compound (SMILES): CN(c1ccnc(Nc2cccc(NS(C)(=O)=O)c2)n1)c1cccc2[nH]ncc12
InChIKey: NIIDJAKMROJTEV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.48, ALogP 3.24, HBA 7, HBD 3, PSA 115.9, QED 0.45
Compound (SMILES): Cc1n[nH]c2cccc(Nc3ccnc(Nc4cc(N5CCOCC5)cc(N5CCOCC5)c4)n3)c12
InChIKey: KOZGIAICDBAKOH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.58, ALogP 3.82, HBA 9, HBD 3, PSA 103.46, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CCc4ccccc4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: UFUQXVRUAYKHRO-JFHPUIQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membranes
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 462.59, ALogP 4.58, HBA 4, HBD 2, PSA 56.59, QED 0.47
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)N1CCOCC1
InChIKey: QBNSPNVFIJQTPJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 558.69, ALogP 1.85, HBA 13, HBD 1, PSA 118.07, QED 0.43
Compound (SMILES): CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: WFVTVSQVLLMKKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 517.64, ALogP 2.55, HBA 13, HBD 1, PSA 114.83, QED 0.35
Compound (SMILES): CC1(C)CN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CCC1CNS(=O)(=O)C(F)(F)F
InChIKey: LDUJMRHXJPYKFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 611.66, ALogP 3.49, HBA 7, HBD 1, PSA 122.62, QED 0.41
Compound (SMILES): CC(C)(C)C(=O)N(Cc1cc(F)cc(F)c1)Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21
InChIKey: PQEJSMQCJQGFFY-HKBQPEDESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 526.59, ALogP 5.47, HBA 4, HBD 1, PSA 75.19, QED 0.38
Compound (SMILES): CCC(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1
InChIKey: LUCRGYWSTIRCMO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 424.53, ALogP 3.41, HBA 9, HBD 2, PSA 96.26, QED 0.49
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(c3ccccn3)N3CCOCC3)ns2)n1
InChIKey: WGAUPXIFFBAUQN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 473.57, ALogP 3.44, HBA 10, HBD 2, PSA 109.15, QED 0.39
Compound (SMILES): CCOc1ncccc1CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: CQIXHVVDGNOBRL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat DRG neuron by electrophysiology
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.84, ALogP 4.13, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): O=C(NCc1cccnc1OCC(F)(F)F)c1cncc(-c2ccc(Cl)cc2)c1
InChIKey: ZSKFKDOCPJGONT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Isotopic flux assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 421.81, ALogP 4.67, HBA 4, HBD 1, PSA 64.11, QED 0.63
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CN(S(=O)(=O)C4CC4)C3)C[C@H]2C1
InChIKey: NTTROUGKGFNVGR-XZQOPNAISA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.7, ALogP 2.7, HBA 6, HBD 0, PSA 86.71, QED 0.53
Compound (SMILES): COc1ccc(CNCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)cc1
InChIKey: SJVHGARQERICDY-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 403.5, ALogP 3.7, HBA 5, HBD 4, PSA 82.62, QED 0.26
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(C(F)(F)F)cc2)C(=O)NO)cc(C)c1F
InChIKey: BTIWHGODFARUMB-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate by FRET assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 441.47, ALogP 4.71, HBA 4, HBD 4, PSA 73.39, QED 0.19
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc(OC)c1OC
InChIKey: OEZGDCSNHSYCMT-AUWJEWJLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 485.26, ALogP 4.82, HBA 5, HBD 0, PSA 60.36, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C(F)(F)F)cc1OCc1cccc(Cl)c1F
InChIKey: KOMMTFLORHSSQY-ZDLGFXPLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 583.76, ALogP 7.18, HBA 4, HBD 0, PSA 51.13, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: QEMGBPOATYALAI-OBYDGYHJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 364.49, ALogP 3.55, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CCOC(=O)N[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: GSVNAKUJQSGVAR-BAPHQMLMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of recombinant 11betaHSD1 expressed in CHO cells assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 336.43, ALogP 2.77, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: KBXPMIOIACOIOC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.49, ALogP 4.9, HBA 7, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1sc(Cl)c(Cl)c1Cl
InChIKey: KGTGPZDDPBXGSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 509.82, ALogP 6.86, HBA 7, HBD 0, PSA 65.22, QED 0.17
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc(C(F)(F)F)c1
InChIKey: DVKLTRZHIPWHIV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 468.46, ALogP 5.86, HBA 6, HBD 0, PSA 65.22, QED 0.21
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(C(F)(F)F)cc1
InChIKey: CGUDISUQOXTZAT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 468.46, ALogP 5.86, HBA 6, HBD 0, PSA 65.22, QED 0.21
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(OC)c2)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIKey: UOKXNLFDMGROKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 502.57, ALogP 4.27, HBA 7, HBD 2, PSA 103.71, QED 0.3
Compound (SMILES): COCCCn1c(NC(=O)c2ccccc2Cl)nc2cc(C(=O)NCc3cccc(OC)c3)ccc21
InChIKey: LKIMEJFTFONMOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human recombinant A2A receptor expressed in HEK293 cells
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 506.99, ALogP 4.92, HBA 6, HBD 2, PSA 94.48, QED 0.3
Compound (SMILES): O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BCBKKIRKYIKLGY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 361.85, ALogP 3.03, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1cccc(-c2[nH]c(-c3ccncc3)cc2C(N)=O)c1
InChIKey: ILOFNQRRFFFOHB-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 277.33, ALogP 3.15, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): Cc1ccc(-c2[nH]c(-c3ccncc3)cc2C(N)=O)cc1
InChIKey: RPPQQNWPUSILFF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 277.33, ALogP 3.15, HBA 2, HBD 2, PSA 71.77, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccccc1
InChIKey: VOQXQYXTZZHYBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 1.82, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(C(C)(C)O)nn2)[C@H]1NC(C)=O
InChIKey: SHZLGTIBAVWRQZ-ZMSDIMECSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 394.47, ALogP 1.54, HBA 7, HBD 3, PSA 126.57, QED 0.61
Compound (SMILES): CCC(CC)O[C@@H]1CC(C(=O)O)=C[C@H](n2cc(C3(O)CCCCC3)nn2)[C@H]1NC(C)=O
InChIKey: XHTKXCNFHWZERT-NLWGTHIKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A nuraminidase N1
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 434.54, ALogP 2.46, HBA 7, HBD 3, PSA 126.57, QED 0.57
Compound (SMILES): Oc1ccc2nc(CN3CCC(Cc4ccc(I)cc4)CC3)[nH]c2c1
InChIKey: SAFXWXOHINAWTK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from NR2B receptor in rat cortical synaptic membranes
Measurement: Ki = 7.28 nM (pChEMBL 8.140000343322754)
Descriptors: MW 447.32, ALogP 4.33, HBA 3, HBD 2, PSA 52.15, QED 0.59
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCNC1CCCCC1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: KDYGYKZZNOIMHL-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 461.58, ALogP 4.78, HBA 5, HBD 1, PSA 52.83, QED 0.41
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCO)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: MEWVLYFSYNLJMF-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE after 15 mins by Ellman's method using butyrylcholine as substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 380.42, ALogP 2.85, HBA 5, HBD 1, PSA 61.03, QED 0.54
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(CCCC#N)c2)N=C1N
InChIKey: ULZNRCLZOZGAEO-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 398.41, ALogP 3.16, HBA 5, HBD 1, PSA 91.71, QED 0.73
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C(=O)CCCF)c2)N=C1N
InChIKey: PRNMLFQWYSZETJ-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.4, ALogP 3.25, HBA 5, HBD 1, PSA 84.99, QED 0.67
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OCC3CC3)c2)N=C1N
InChIKey: USFLEPKOIMSGCK-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.41, ALogP 3.11, HBA 5, HBD 1, PSA 77.15, QED 0.77
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(OC(F)F)c2)N=C1N
InChIKey: GUZQFYDEDMEBAJ-GOSISDBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.33, ALogP 2.92, HBA 5, HBD 1, PSA 77.15, QED 0.76
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PTGLKWZOIOHGES-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 2151 nM (pChEMBL 5.670000076293945)
Descriptors: MW 438.55, ALogP 2.49, HBA 5, HBD 1, PSA 88.64, QED 0.68
Compound (SMILES): Cc1c(C(=O)NCCN2CCCCC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: DTUZGPYMJVDSBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.61, ALogP 3.32, HBA 5, HBD 2, PSA 97.43, QED 0.56
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(OCc2ccc3occc3c2)n1
InChIKey: PANYHIQXDIORCM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 424.46, ALogP 5.62, HBA 7, HBD 2, PSA 93.3, QED 0.37
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Oc1nc(N)nc(NCc2ccc3occc3c2)n1
InChIKey: DJHYSMKKGDNTER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.48, ALogP 5.58, HBA 7, HBD 2, PSA 99.09, QED 0.37
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccc(I)cc12
InChIKey: NJHDFBWEGMPSBV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 488.12, ALogP 4.97, HBA 3, HBD 1, PSA 54.98, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccc(-c3ccco3)cc12
InChIKey: CLMNGHYEDSVQIK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 334.38, ALogP 4.93, HBA 4, HBD 1, PSA 68.12, QED 0.53
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: SCPOHERMZHBFPM-QHCPKHFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 456.62, ALogP 5.14, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(O)CO)c(C)c1
InChIKey: SCPOHERMZHBFPM-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.62, ALogP 5.14, HBA 5, HBD 2, PSA 75.99, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)C[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1C2.O=C([O-])C(F)(F)F
InChIKey: GGUUMFODNVCTCG-ZLLYMXMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 356.44, ALogP 3.22, HBA 4, HBD 1, PSA 47.92, QED 0.86
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC2(CO)SC3(CCN(c4ccncc4)CC3)CN12
InChIKey: DHJUFJOVAVLNFT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 559.11, ALogP 3.2, HBA 7, HBD 1, PSA 94.05, QED 0.53
Compound (SMILES): C=C(c1cccc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CC2)c1)C(F)(F)F
InChIKey: PMWZKFRZXLTHEJ-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing swedish mutant APP FAD isoform
Measurement: ED50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.47, ALogP 4.23, HBA 3, HBD 3, PSA 61.36, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)CF)c2)CC1
InChIKey: BOKNVVDKNIATDN-XZOQPEGZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 448.53, ALogP 3.9, HBA 3, HBD 3, PSA 61.36, QED 0.52
Compound (SMILES): CC1CC(O)(C#Cc2cccc3ncccc23)C(C)CN1C
InChIKey: DZBYCVNSQVIDBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 294.4, ALogP 2.68, HBA 3, HBD 1, PSA 36.36, QED 0.76
Compound (SMILES): CC1CC(O)(C#Cc2cccc3cccnc23)C(C)CN1C
InChIKey: KOCLLQZLNFFUQH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Antagonist activity against mouse histamine H3 receptor expressed in human HT1080 cells assessed as inhibition of (R)-alpha-methylhistamine-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 294.4, ALogP 2.68, HBA 3, HBD 1, PSA 36.36, QED 0.76
Compound (SMILES): Cc1cc(/N=N/c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)c(N)cc1N
InChIKey: LNPJMIMLAFXLSJ-OGGGYYITSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 390.4, ALogP 5.39, HBA 8, HBD 4, PSA 159.01, QED 0.34