lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: LBFUAIJBJBAUPA-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 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 583.61, ALogP 2.86, HBA 7, HBD 1, PSA 122.62, QED 0.43
Compound (SMILES): CC(NS(=O)(=O)C(F)(F)F)C1CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1
InChIKey: QPJCCKUGCSHYFW-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 597.63, ALogP 3.25, HBA 7, HBD 1, PSA 122.62, QED 0.42
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1cccnc1)N1CCC(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: NPTPEVIVPMKOKC-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 566.61, ALogP 2.11, HBA 8, HBD 1, PSA 135.51, QED 0.46
Compound (SMILES): CN(C)c1ncccc1S(=O)(=O)n1c(S(=O)(=O)N2CCC(CNS(=O)(=O)C(F)(F)F)CC2)cc2ccccc21
InChIKey: YCYASZYTEOHBPR-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 609.67, ALogP 2.18, HBA 9, HBD 1, PSA 138.75, QED 0.41
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOCC3(C)C)ns2)n1
InChIKey: SGRYPBLWIZFTHU-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): Cc1cc(C)cc(NC(=O)c2cnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
InChIKey: YXVUTFYHKBJJGL-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 376.33, ALogP 5.11, HBA 4, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2coc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: KCCVSMYYGNCIPX-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 376.33, ALogP 5.11, HBA 4, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): COC(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)c2ccccc2)CC1
InChIKey: IUENSEDRGKTRGA-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 505.66, ALogP 3.75, HBA 6, HBD 0, PSA 78.87, QED 0.6
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: MKIVNRWVNSAMHK-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 525.72, ALogP 2.94, HBA 6, HBD 0, PSA 86.71, QED 0.55
Compound (SMILES): CO[C@H](C[C@H](CCN1CCN(CCc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1
InChIKey: JIBIPYGNBCVWPR-LADGPHEKSA-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 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 443.56, ALogP 3.28, HBA 5, HBD 2, PSA 65.04, QED 0.41
Compound (SMILES): CO[C@H](C[C@H](CCN(C)CCCc1ccccc1)C(=O)NO)c1ccc(F)cc1
InChIKey: MZVURSTVWFPJEU-RBBKRZOGSA-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.51, ALogP 3.98, HBA 4, HBD 2, PSA 61.8, QED 0.42
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: SBTNEORCINBHSE-ZBKNUEDVSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 539.31, ALogP 7.07, HBA 4, HBD 0, PSA 51.13, QED 0.25
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: ZFLDRSLDAAWOER-NDENLUEZSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 549.32, ALogP 6.52, HBA 4, HBD 0, PSA 51.13, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: VHQZXUBTPDOCIZ-GGSCPBHOSA-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 407.51, ALogP 2.4, HBA 5, HBD 2, PSA 110.96, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: VHQZXUBTPDOCIZ-NWKYCVICSA-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 407.51, ALogP 2.4, HBA 5, HBD 2, PSA 110.96, QED 0.75
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1csc2ccccc12
InChIKey: JAIZDBKKNQHJBT-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 456.55, ALogP 6.06, HBA 7, HBD 0, PSA 65.22, QED 0.18
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1sc2ccccc2c1Cl
InChIKey: LZUCIPXEFBQRMZ-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 490.99, ALogP 6.71, HBA 7, HBD 0, PSA 65.22, QED 0.15
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cc3ccccc3[nH]2)o1)c1ccc(F)cc1
InChIKey: GMHMPKDUOCINHG-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.43, ALogP 4.31, HBA 6, HBD 1, PSA 81.01, QED 0.3
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ncccc23)o1)c1ccc(F)cc1
InChIKey: SYXWMKBMNLJPDN-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.44, ALogP 4.38, HBA 7, HBD 0, PSA 78.11, QED 0.27
Compound (SMILES): Cn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21
InChIKey: ONCNWPWUTVFFGP-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 388.43, ALogP 2.72, HBA 6, HBD 1, PSA 103.91, QED 0.74
Compound (SMILES): CCCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21
InChIKey: DKWNMYDVXCDZAI-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 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.54, ALogP 4.37, HBA 6, HBD 1, PSA 103.91, QED 0.55
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1cccc(OCCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIKey: GXMWGSRSTMANHE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 509.65, ALogP 6.25, HBA 4, HBD 2, PSA 70, QED 0.24
Compound (SMILES): Cn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1ccccc1
InChIKey: ZIORCNLDWSMFRO-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.33, ALogP 1.83, HBA 5, HBD 2, PSA 99.82, QED 0.77
Compound (SMILES): CCn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1ccccc1
InChIKey: KMOZGTUUYJFWQK-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 307.36, ALogP 2.31, HBA 5, HBD 2, PSA 99.82, QED 0.77
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)n(CC(F)(F)F)c1-c1ccccc1
InChIKey: YVDWPGZYUVCUCC-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 361.33, ALogP 2.86, HBA 5, HBD 2, PSA 99.82, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cnccn1)C(N)=O
InChIKey: ZJCIWZSCCRRADO-QRTARXTBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 receptor in HEK293 cells assessed as induction of intracellular calcium release
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.5, ALogP 1.56, HBA 5, HBD 3, PSA 127.07, QED 0.59
Compound (SMILES): CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: RIIMHERUTFJZHJ-HXUWFJFHSA-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 369.37, ALogP 2.69, HBA 4, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): CCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: AIUNZLDXXBFOSW-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.4, ALogP 3.08, HBA 4, HBD 1, PSA 67.92, QED 0.83
Compound (SMILES): CC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
InChIKey: NDAQOTDOXUWRAJ-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 387.36, ALogP 2.83, HBA 4, HBD 1, PSA 67.92, QED 0.82
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RNVCNJNMDXFPJW-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 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 532.67, ALogP 3.71, HBA 6, HBD 2, PSA 106.66, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: AZGMUHIQNYBMER-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 = 1736 nM (pChEMBL 5.760000228881836)
Descriptors: MW 502.64, ALogP 4.06, HBA 5, HBD 2, PSA 97.43, QED 0.38
Compound (SMILES): Oc1nc(NCc2ccc3cc[nH]c3c2)nc(Nc2cccc(Br)c2)n1
InChIKey: YROKNFCDOPQNJU-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 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.26, ALogP 4.18, HBA 6, HBD 4, PSA 98.75, QED 0.39
Compound (SMILES): Oc1nc(NCc2ccc3cc[nH]c3c2)nc(Nc2cccc(Oc3ccccc3)c2)n1
InChIKey: PPKBBZOWKGZWRC-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 424.46, ALogP 5.21, HBA 7, HBD 4, PSA 107.98, QED 0.28
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccncc2)cn1
InChIKey: ZHNSQRSEMQWUGI-SBAWEHAKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.59, ALogP 4.89, HBA 6, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): Br.CN1CC(O)(c2ccc(-c3ccc4ccccc4c3)cc2)OC2CCCCC21
InChIKey: IOTPAELZHQCOLO-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes assessed as [3H] FPP to squalene conversion level after 10 mins by scintillation counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.5, ALogP 4.93, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)Cc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: ZIIYQMXQGYNGSO-QGFKTNLFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 534.74, ALogP 6.15, HBA 5, HBD 3, PSA 79.15, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)c(N)c2)c2ccccc2)CC1
InChIKey: HOROKZNFTIWWGZ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 545.04, ALogP 3.28, HBA 6, HBD 2, PSA 112.81, QED 0.46
Compound (SMILES): CN1CCC(C2CCN(C(=O)[C@H](NC(=O)c3ccc(Cl)c(N)c3)c3ccccc3)CC2)CC1
InChIKey: RQUYVTCLKUYAJQ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.03, ALogP 3.97, HBA 4, HBD 2, PSA 78.67, QED 0.65
Compound (SMILES): CCOP(=O)(OCC)c1nc2ccc(OC)cc2c(Nc2ccc(OC)cc2)c1Cl
InChIKey: DPSHILIRGGPLQK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 450.86, ALogP 5.54, HBA 7, HBD 1, PSA 78.91, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(CC(=O)N3CCOCC3)c2)n1
InChIKey: DKHBZRQIUXSDJX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 511.63, ALogP 5.37, HBA 5, HBD 2, PSA 88.49, QED 0.38
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc(CC(N)=O)c2)n1
InChIKey: FFHGZMUXDKPYIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.92, ALogP 4.5, HBA 4, HBD 3, PSA 102.04, QED 0.56
Compound (SMILES): Cc1cnc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(C)(=O)=O)cc2=O)cn1
InChIKey: CJFNPTAFIFPROD-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 6.5 mM glucose by spectrophotometry
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.49, ALogP 2.11, HBA 7, HBD 1, PSA 111.02, QED 0.79
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)c(F)c3)c(CN)c(C)nc2n1
InChIKey: LMLCTSYWNQYECG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.85, ALogP 4.63, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(C)c(F)c3)c(CN)c(C)nc2n1
InChIKey: FSDYNCFUOXFLKJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 376.44, ALogP 4.29, HBA 5, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): CCCc1cc(-c2cc(C(F)(F)F)ccc2C(=O)N(C)C)nc(C#N)n1
InChIKey: NBTNJNJHNNXWPG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 362.36, ALogP 3.69, HBA 4, HBD 0, PSA 69.88, QED 0.83
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(CN4CCOCC4)c[nH]c3c2)CC1
InChIKey: DVMOGWUYRLHLIX-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 370.5, ALogP 2.17, HBA 4, HBD 1, PSA 51.81, QED 0.9
Compound (SMILES): CC(C)N1CCN(C(=O)c2cccc3c(CN4CCCCC4)c[nH]c23)CC1
InChIKey: XTCSYCAJFQGPJB-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.53, ALogP 3.32, HBA 3, HBD 1, PSA 42.58, QED 0.9
Compound (SMILES): C[C@@H](OC[C@@]1(c2ccccc2)CCCCN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QMCSRVRYDUVHNB-FOIQADDNSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 431.42, ALogP 6.47, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): O=C(c1c(Oc2ccccc2)n(-c2ccccn2)c2ccccc12)N1CCNCC1
InChIKey: HWIUUYROPRXNOV-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 398.47, ALogP 3.86, HBA 5, HBD 1, PSA 59.39, QED 0.57
Compound (SMILES): O=C(c1c(Oc2ccccc2)n(-c2ccc(F)cc2)c2ccccc12)N1CCNCC1
InChIKey: SVVHSMBVQZVBEO-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.47, ALogP 4.61, HBA 4, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c(Cl)c[nH]c34)n2)c1
InChIKey: UJVWNWYEQRTGBS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 413.89, ALogP 4.5, HBA 6, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): CN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2
InChIKey: VPLVGQXSWQPIQO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 432.89, ALogP 3.77, HBA 8, HBD 1, PSA 93.65, QED 0.65
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCCOc1ccccc1
InChIKey: VXQGPJJFWZFMCP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 576.75, ALogP 4.71, HBA 11, HBD 2, PSA 108.4, QED 0.19
Compound (SMILES): CC(C)(NS(=O)(=O)C(F)(F)F)C1CCN(S(=O)(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2F)CC1
InChIKey: FYGIHGGBGPPFTK-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 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 611.66, ALogP 3.64, HBA 7, HBD 1, PSA 122.62, QED 0.41
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccn1)N1CCC2(CC1)C[C@@H]2NS(=O)(=O)C(F)(F)F
InChIKey: KMSXGMMRQVOHME-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inhibition of beta-arrestin binding to recombinant cannabinoid CB2 receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 578.62, ALogP 2.26, HBA 8, HBD 1, PSA 135.51, QED 0.47
Compound (SMILES): Cc1cc(C)cc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3c(O)cccc32)c1
InChIKey: XDIIRLSMFBFEGH-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.39, ALogP 3.72, HBA 5, HBD 3, PSA 99.76, QED 0.36
Compound (SMILES): CONC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KZVTVRBLIPGVFA-BDANYOJNSA-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 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 499.74, ALogP 6.01, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCCC3(C)C)ns2)n1
InChIKey: VNVLNNHKVAWQGQ-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 422.56, ALogP 4.39, HBA 8, HBD 2, PSA 87.03, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(C)CC3)ns2)n1
InChIKey: YPXKUGBQIUIMTA-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 409.52, ALogP 2.38, HBA 9, HBD 2, PSA 90.27, QED 0.52
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1
InChIKey: MVGGMGIREUKECP-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.32, ALogP 4.5, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2csc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: SQMRGZVDASANKI-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 392.4, ALogP 5.58, HBA 4, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(=O)(=O)C(C)C)CC3)C[C@H]2C1
InChIKey: YWUQJCUUNVCNFS-FITHBNAOSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 553.77, ALogP 3.72, HBA 6, HBD 0, PSA 86.71, QED 0.5
Compound (SMILES): CO[C@H](C[C@H](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: VNXRIINFDPLDNI-NZQKXSOJSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.53, ALogP 4.43, HBA 4, HBD 2, PSA 61.8, QED 0.38
Compound (SMILES): CO[C@H](C[C@H](CCN(C)Cc1ccc(-c2ccc(F)c(C)c2)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: ZHYVUKOWYCPYBC-RPLLCQBOSA-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 482.57, ALogP 5.66, HBA 4, HBD 2, PSA 61.8, QED 0.27
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(I)cc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: FZWUODHICMKMCQ-NDENLUEZSA-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 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 596.32, ALogP 6.37, HBA 4, HBD 0, PSA 51.13, QED 0.19
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: RAEULTGECABMIB-NDENLUEZSA-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 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 514.43, ALogP 5.46, HBA 5, HBD 1, PSA 88.43, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C#N)(C4)C3)C1
InChIKey: CBTVRLOVCKXLPL-UUFXQWAESA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 389.5, ALogP 3.44, HBA 5, HBD 1, PSA 91.66, QED 0.78
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4nccc(C(F)(F)F)n4)C1)C(C3)C2
InChIKey: DVTGTHNYDDOEIF-PLYQKJOVSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 453.47, ALogP 2.8, HBA 6, HBD 2, PSA 110.44, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccccc1
InChIKey: ZANDCCMLBMLTSB-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 400.46, ALogP 4.84, HBA 6, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccccc1F
InChIKey: NPFHHLNJAIBTBN-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 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): O=C(NCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: PIGCMQJSUGPKFX-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.5, ALogP 4.48, HBA 6, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): N#Cc1cccc(C(=O)Nc2nc3cc(C(=O)N4CCCCC4)cnc3n2CCCO)c1
InChIKey: ZVHIVGFNGBBJMU-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 432.48, ALogP 2.56, HBA 7, HBD 2, PSA 124.14, QED 0.62
Compound (SMILES): N#Cc1cccc(C(=O)Nc2nc3cc(C(=O)N4CCCCC4)cnc3n2C2CCOCC2)c1
InChIKey: ZWVWCKOJGDHDIG-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 = 179 nM (pChEMBL 6.75)
Descriptors: MW 458.52, ALogP 3.53, HBA 7, HBD 1, PSA 113.14, QED 0.64
Compound (SMILES): CN(C)CCCC(O)(c1ccccc1)c1cccc(CCOc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIKey: LZQAWDUSDZHIAS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 509.65, ALogP 6.25, HBA 4, HBD 2, PSA 70, QED 0.24
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)n(CCO)c1-c1ccccc1
InChIKey: SEMHCXMXNWGUOF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 323.36, ALogP 1.29, HBA 6, HBD 3, PSA 120.05, QED 0.65
Compound (SMILES): NCCn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1ccccc1
InChIKey: BKFOZRREQYUDBB-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 322.37, ALogP 1.25, HBA 6, HBD 3, PSA 125.84, QED 0.65
Compound (SMILES): NCCCn1c(-c2ccnc(N)n2)cc(C(N)=O)c1-c1ccccc1
InChIKey: XARPBFBRKMSBRY-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 336.4, ALogP 1.64, HBA 6, HBD 3, PSA 125.84, QED 0.63
Compound (SMILES): CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: GRSRJXGZMHCKBH-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.43, ALogP 3.47, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCF)c2)N=C1N
InChIKey: ISEUMJDSFGLAOC-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.36, ALogP 2.64, HBA 4, HBD 1, PSA 67.92, QED 0.82
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NEUZRRALKRBPKV-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 = 2169 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.67, ALogP 4.45, HBA 5, HBD 2, PSA 97.43, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VKJNWDURLKJQDK-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 = 7085 nM (pChEMBL 5.150000095367432)
Descriptors: MW 514.65, ALogP 4.15, HBA 5, HBD 1, PSA 88.64, QED 0.43
Compound (SMILES): CC(/C=C/C(=O)Nc1ccccc1N)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: UAQRSHJLYBMCHG-BZIICHBDSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR-LBD by fluorescence polarization competition assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 504.72, ALogP 6.32, HBA 4, HBD 4, PSA 95.58, QED 0.21
Compound (SMILES): Cc1cccc(-c2ccccc2)c1Nc1nc(O)nc(NCc2ccc3cc[nH]c3c2)n1
InChIKey: LBMXPRVSVRASGU-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.49, ALogP 5.39, HBA 6, HBD 4, PSA 98.75, QED 0.29
Compound (SMILES): CC(C)(Nc1nc(O)nc(Nc2c(F)cccc2-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIKey: HKZCZABFVBDRKA-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 459.48, ALogP 5.2, HBA 8, HBD 3, PSA 101.42, QED 0.36
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cc(C)ccn2)cn1
InChIKey: OXCNRMZHPFLETG-NEAGLFRASA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of high affinity TRAP form human platelet PAR1
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 489.62, ALogP 5.19, HBA 6, HBD 1, PSA 90.41, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c3cc(I)ccc3n(C(=O)OC(C)(C)C)c2cn1
InChIKey: ZKDCPFIORUSWFM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 494.33, ALogP 5.53, HBA 6, HBD 0, PSA 70.42, QED 0.33
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 3.99, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)CCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: RWAPELCWQCRUFU-JKNLKRECSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 548.76, ALogP 6.54, HBA 5, HBD 3, PSA 79.15, QED 0.2
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: YLHQFGOOMKJFLP-LTFXOGOQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using p-nitrophenyl phosphate as substrate assessed as p-nitrophenol release after 30 mins
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.71, ALogP 5.18, HBA 4, HBD 4, PSA 97.99, QED 0.4
Compound (SMILES): CN1CCC(C2CCN(C(=O)[C@H](NC(=O)c3ccc4c(Cl)c[nH]c4c3)c3ccccc3)CC2)CC1
InChIKey: NBVHGDPFUVBYRI-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 493.05, ALogP 4.87, HBA 3, HBD 2, PSA 68.44, QED 0.53
Compound (SMILES): Cc1ccccc1Nc1nc(-c2ccccc2)c(C(=O)Nc2cccnc2)s1
InChIKey: UMDYWJMXLQFIAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ZYIZUKLWBDRLLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 409.85, ALogP 4.68, HBA 5, HBD 1, PSA 102.98, QED 0.66
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1
InChIKey: HGTBJYRJTHMEIF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 531.68, ALogP 5.2, HBA 6, HBD 2, PSA 96.33, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2ccc(CN)cc2)n1
InChIKey: QPSGMYVAAPQTEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha by fluoroprobe binding assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 397.91, ALogP 4.93, HBA 4, HBD 3, PSA 84.97, QED 0.58
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(C(F)(F)F)c(F)c3)c(CN)c(C)nc2n1
InChIKey: VUEZMYBXEYQCHC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.4, ALogP 5, HBA 5, HBD 1, PSA 65.44, QED 0.46
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)c(C(F)(F)F)c3)c(CN)c(C)nc2n1
InChIKey: GXEKVCVZSNLQEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 446.86, ALogP 5.51, HBA 5, HBD 1, PSA 65.44, QED 0.45
Compound (SMILES): CCCc1cc(-c2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: NVDJSAWSIQVXTB-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 362.36, ALogP 3.69, HBA 4, HBD 0, PSA 69.88, QED 0.83
Compound (SMILES): CCCc1cc(-c2cc(C(=O)N(C)CCN(C)C)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: QFKLVGHIGYFYJD-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 419.45, ALogP 3.62, HBA 5, HBD 0, PSA 73.12, QED 0.69
Compound (SMILES): CC(C)N1CCN(C(=O)c2cccc3c(CN4CCOCC4)c[nH]c23)CC1
InChIKey: IVNCNRBMLXEETI-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.5, ALogP 2.17, HBA 4, HBD 1, PSA 51.81, QED 0.9
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(CN4CCCCC4)cn(S(C)(=O)=O)c3c2)CC1
InChIKey: GHFVTTNBOLMPRU-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 446.62, ALogP 2.6, HBA 6, HBD 0, PSA 65.86, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)c1
InChIKey: RXFRPDBUNFLLMH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.93, ALogP 5.14, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)cc1
InChIKey: NPXAYALGNZFOHV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.93, ALogP 5.14, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): COCCCOc1ccccc1-n1c(Oc2ccccc2)c(C(=O)N2CCNCC2)c2ccccc21
InChIKey: QTFDGBWONTYZSF-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 485.58, ALogP 4.88, HBA 6, HBD 1, PSA 64.96, QED 0.34
Compound (SMILES): COCCCOc1cccc(-n2c(Oc3ccccc3)c(C(=O)N3CCNCC3)c3ccccc32)c1
InChIKey: OBDRVZJDVJSBBY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 485.58, ALogP 4.88, HBA 6, HBD 1, PSA 64.96, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(N(CC#N)c3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: MGFILPDZSBIARL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 457.9, ALogP 3.67, HBA 9, HBD 1, PSA 117.44, QED 0.55
Compound (SMILES): COCCN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2
InChIKey: SBGCOTWVZIWEKM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 by acoustic dispensing assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 476.94, ALogP 3.79, HBA 9, HBD 1, PSA 102.88, QED 0.52
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCc1ccco1
InChIKey: NLRRMYLAONBHPG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 536.69, ALogP 4.43, HBA 11, HBD 2, PSA 112.31, QED 0.3
Compound (SMILES): O=S(=O)(c1cc2ccccc2n1S(=O)(=O)c1ccccc1F)N1CCC(O)(CNS(=O)(=O)C(F)(F)F)CC1
InChIKey: XWEBEJFWKAUOAE-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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 599.61, ALogP 1.97, HBA 8, HBD 2, PSA 142.85, QED 0.4
Compound (SMILES): CCC1(CNS(=O)(=O)C(F)(F)F)CCN(S(=O)(=O)c2cc3cc(F)ccc3n2S(=O)(=O)c2ccccc2F)CC1
InChIKey: AWSZGPZEVWKNTF-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 629.65, ALogP 3.78, HBA 7, HBD 1, PSA 122.62, QED 0.38
Compound (SMILES): CCOC(=O)N1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)CC1
InChIKey: AJAPUOJXCNFBFT-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 467.56, ALogP 2.9, HBA 10, HBD 2, PSA 116.57, QED 0.44
Compound (SMILES): CC(=O)N1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)CC1
InChIKey: PZKORJAOFPIYNQ-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 437.53, ALogP 2.29, HBA 9, HBD 2, PSA 107.34, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2nsc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: VSNJWSYUSIWFGS-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 393.39, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: ZAXMOONEIUJTOM-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 387.36, ALogP 4.91, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CCC(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)c2ccccc2)CC1
InChIKey: MLRSFEBXUGRGTR-ZVBBVAIHSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 503.69, ALogP 3.92, HBA 5, HBD 0, PSA 69.64, QED 0.57