lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)C(=O)[C@@H](O)CO
InChIKey: DLUKMEKUMCWYIB-ZETCQYMHSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 174.2, ALogP -0.33, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): CCC(=O)C(=O)[C@@H](O)CO
InChIKey: XGKRNEMNIWHDPL-YFKPBYRVSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi BB170 LuxP assessed as inhibition of autoinducer-2-induced quorum sensing after 5 hrs by luminescence assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 146.14, ALogP -1.11, HBA 4, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(C2CCCN2)[nH]c(=O)c1O
InChIKey: ZLOFMAVYNFGKRE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.34, ALogP 0.97, HBA 5, HBD 4, PSA 107.11, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1
InChIKey: NPQLJDQNIHSLCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.41, ALogP 0.38, HBA 6, HBD 3, PSA 118.63, QED 0.68
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CNC(=O)OC)c1)C(C)C
InChIKey: BPPJAUKVTMVYPP-QMMLZNLJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.63, ALogP 2.03, HBA 7, HBD 4, PSA 143.22, QED 0.29
Compound (SMILES): COc1ncc(Br)cc1CN1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: QXGDVJULCFZZPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 433.39, ALogP 4.32, HBA 5, HBD 0, PSA 43.18, QED 0.7
Compound (SMILES): C[C@H](Nc1cc(NCc2ccccc2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: JYPSQGDICPXEEL-UQBPGWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 521.89, ALogP 7.33, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): C#Cc1ccc(C(=O)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)cc1OCCCOC
InChIKey: ODNZUSLIDNYDNQ-QDSKXPNFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified recombinant human renin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.66, ALogP 2.56, HBA 6, HBD 3, PSA 114.12, QED 0.24
Compound (SMILES): Cl.NC(N)=N/N=C1\c2ccccc2CC1Sc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: LUUQTSSIKRSHAP-WXXHTBLMSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 381.42, ALogP 2.17, HBA 6, HBD 3, PSA 148.58, QED 0.27
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(C)c(C)c2)cc1)C(=O)O
InChIKey: WEKKXRVUIMLCSV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(CNC(C)(C)C)cc1C1CC1
InChIKey: SIBOXTPPQFRWMZ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 488.66, ALogP 6.07, HBA 6, HBD 2, PSA 81.65, QED 0.32
Compound (SMILES): COc1ccc(OC)c(/C=N/NC2=CS(=O)(=O)c3ccccc32)c1
InChIKey: UOQSVXFCKKZUKR-VCHYOVAHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 344.39, ALogP 2.41, HBA 6, HBD 1, PSA 76.99, QED 0.67
Compound (SMILES): Cl.NC(N)=N/N=C1\c2cc(F)ccc2CC1Sc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: AFBMHFPXEHUAJE-BUGNPGDCSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 399.41, ALogP 2.3, HBA 6, HBD 3, PSA 148.58, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)CCC(O)(CCc1ccccc1)C(=O)Nc1cc(C(=O)N[C@H](C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIKey: QPJTWJJNHNQFTH-PWUMAZPOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 787.96, ALogP 5.25, HBA 7, HBD 5, PSA 174.01, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)c1cc(NC(=O)CC[C@](O)(Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: FDXVDUYPLMZFSW-WCRCCQJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 698.84, ALogP 4.04, HBA 7, HBD 5, PSA 165.14, QED 0.14
Compound (SMILES): C[C@@H](NC(=O)c1cc(NC(=O)CCC(O)(CCc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: XQNJAMRLHRQUHB-MLGXSISHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) using Swedish mutant sequence Eu-EVNLDAEFK-Quencher substrate by homogeneous time resolved fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 712.87, ALogP 4.43, HBA 7, HBD 5, PSA 165.14, QED 0.13
Compound (SMILES): C[C@H](Nc1cc(N2CCCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: MTNNRBLKDSRESF-YADARESESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 94.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 513.91, ALogP 7.1, HBA 4, HBD 1, PSA 41.05, QED 0.37
Compound (SMILES): CCCCCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)n2)CC1
InChIKey: OYFOHOVAGOABME-SANMLTNESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 552.67, ALogP 4.35, HBA 6, HBD 2, PSA 129.14, QED 0.33
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: SRYSLSVPDPEIDN-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 574.63, ALogP 3.59, HBA 7, HBD 2, PSA 138.37, QED 0.35
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)NC(CCCCNC(=O)CCCc2ccc(I)cc2)C(=O)O)s1
InChIKey: MKYCTEHAGZSEMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 catalytic domain by isothermal titration calorimetry
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 680.55, ALogP 1.39, HBA 9, HBD 5, PSA 210.54, QED 0.1
Compound (SMILES): Cl.NC(N)=N/N=C1\c2cc(Cl)ccc2CC1Sc1nc2ccccc2s1
InChIKey: LDXZRAKUJVYVRJ-WXXHTBLMSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26431
Assay: Inhibition of NHE1 in Sprague-Dawley rat platelet-rich plasma by optical swelling assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.92, ALogP 3.64, HBA 5, HBD 2, PSA 89.65, QED 0.41
Compound (SMILES): CC1CCN(C(=O)c2ccc3cc(OCCCN4CCCCC4)ccc3n2)CC1
InChIKey: XVNKWTFQCBSBQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.55, ALogP 4.36, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): COC1CCN(C(=O)c2ccc3cc(OC4CCN(C(C)C)CC4)ccc3n2)CC1
InChIKey: JYDUVGYVGMGTOV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human histamine H3 expressed in CHO cells by saturation binding experiment
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 411.55, ALogP 3.74, HBA 5, HBD 0, PSA 54.9, QED 0.75
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: JZYMMZPAPFPFPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.5, ALogP 6.29, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)c1n[nH]c2c1CC(c1cccnc1F)CC2
InChIKey: JQOSYJBFVAFNNY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human niacin receptor expressed in CKO-K1 cells in absence of 5% human serum
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 261.26, ALogP 1.91, HBA 3, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): C[C@H](Nc1cc(N2CCC(C(F)(F)F)CC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: RGDRJDMALWKWMA-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 567.88, ALogP 7.5, HBA 4, HBD 1, PSA 41.05, QED 0.32
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCCO)cc(-c3ccccc3)n2)CC1
InChIKey: QZQQJTOPRXDACA-NRFANRHFSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 542.59, ALogP 1.77, HBA 8, HBD 3, PSA 158.6, QED 0.34
Compound (SMILES): CN1C[C@@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: ILQXPYNQBBBDKC-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.83, ALogP 3.45, HBA 3, HBD 0, PSA 47.34, QED 0.86
Compound (SMILES): CN1C[C@@H](N(Cc2ccc(F)cc2F)c2ccc(C#N)c(Cl)c2)CC1=O
InChIKey: QKCIZQYBDUNHIE-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 375.81, ALogP 3.73, HBA 3, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)O)c2O)c(=O)c1=O)c1ccc(C)o1
InChIKey: SEMSXLDTJIGAJA-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 370.36, ALogP 2.89, HBA 7, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): CCCC/C(=C\c1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: FQMZMXMFHZGFPU-HEHNFIMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 382.5, ALogP 5.81, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2cc(-c3cccc(C(=O)O)c3)ccc2c1
InChIKey: YVOPPIZWLWECBK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.42, ALogP 8.87, HBA 4, HBD 1, PSA 72.56, QED 0.23
Compound (SMILES): COc1ccc(C2=NOC(Cc3noc(C(F)(F)F)n3)C2)cc1F
InChIKey: CHYKGAOLCGVTFR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.25, ALogP 2.97, HBA 6, HBD 0, PSA 69.74, QED 0.8
Compound (SMILES): Oc1ccc(C2=NOC(Cc3noc(C(F)(F)F)n3)C2)cc1F
InChIKey: PGMMADDADWXKEP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 331.23, ALogP 2.67, HBA 6, HBD 1, PSA 80.74, QED 0.87
Compound (SMILES): COc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: KCQKWMHVBMQANY-IFXJQAMLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 446.78, ALogP 5.73, HBA 4, HBD 1, PSA 47.04, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cc(/N=C/c2ccc(Cl)cc2Cl)ccc1Cl
InChIKey: HZXGKASMYDKIBD-REZTVBANSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 329.57, ALogP 5.31, HBA 3, HBD 0, PSA 55.5, QED 0.44
Compound (SMILES): CCCCC(Cc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: LRVSQBHZOPHQKT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey COS7 cells by Gal4 transactivation assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.52, ALogP 5.58, HBA 3, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CCOC(=O)C(=O)CC(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Br)cc2c1=O
InChIKey: HDLLPTYGPNZEKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity expressed in Escherichia coli BL21 (DE3) by gel based assay in presence of magnesium
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 474.28, ALogP 3.66, HBA 6, HBD 0, PSA 82.44, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(c1)CCN(c1cccc(C(=O)O)c1)C2=O
InChIKey: OKXAKDBWNJEFJW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 551.43, ALogP 7.25, HBA 5, HBD 1, PSA 92.87, QED 0.26
Compound (SMILES): COc1ccc(C2=NOC(c3noc(CCC(=O)O)n3)C2)cc1F
InChIKey: JSNHKQSIZKMVAU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.29, ALogP 2.1, HBA 7, HBD 1, PSA 107.04, QED 0.86
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1[N+](=O)[O-]
InChIKey: RHMRIXDZQJDDKE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 311.12, ALogP 4.15, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cc3ccc(F)cc3)nc2-c2ccc(F)cc2)cc1
InChIKey: IHVOKFSTLXFPQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 436.48, ALogP 5.08, HBA 4, HBD 0, PSA 59.92, QED 0.44
Compound (SMILES): CC(=O)N1CCCC1c1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(C)(=O)=O)cc1
InChIKey: LSEWGJQXTKGXRV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged recombinant human liver glucokinase expressed in Escherichia coli assessed as glucose-6-phosphate dehydrogenase by spectrophotometry
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.56, ALogP 4.5, HBA 6, HBD 1, PSA 105.25, QED 0.45
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1
InChIKey: HYWXBDQAYLPMIX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of Tel fused Kit expressed in mouse BA/F3 cells
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 607.7, ALogP 6.78, HBA 6, HBD 2, PSA 77.57, QED 0.23
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2c(ccn2Cc2ccc(C(=O)O)cc2)c1
InChIKey: LSFNFWWXXQOPLW-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 535.43, ALogP 8.05, HBA 5, HBD 1, PSA 77.49, QED 0.22
Compound (SMILES): CC[C@H](Nc1cc(NC2CCCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: SNIWCKNLSLJDJE-UIOOFZCWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 541.97, ALogP 8.24, HBA 4, HBD 2, PSA 49.84, QED 0.27
Compound (SMILES): CCCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)nc(C)n1
InChIKey: REEBEXNBKISNAZ-GAJHUEQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 501.9, ALogP 7.24, HBA 4, HBD 2, PSA 49.84, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIKey: ZLLQGEBQRDGKHV-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 573.65, ALogP 3.62, HBA 7, HBD 3, PSA 141.17, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Nc3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIKey: VOUVVXFHPYNZOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 production by enzyme immunoassay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 419.48, ALogP 5.1, HBA 5, HBD 1, PSA 71.95, QED 0.49
Compound (SMILES): O=c1c(NCC2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc2n1Cc1cccnc1
InChIKey: PYJDJIBVZMGRGU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 445.5, ALogP 3.88, HBA 7, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CN(C)C(=O)NCC1CC(c2ccc(O)c(F)c2)=NO1
InChIKey: WPNUUYUTLBBVIL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of dopachrome tautomerase activity of MIF in human THP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.29, ALogP 1.3, HBA 4, HBD 2, PSA 74.16, QED 0.88
Compound (SMILES): CCCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)nc(SC)n1
InChIKey: AOPVMCZBSCHIFZ-HTAPYJJXSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 533.97, ALogP 7.65, HBA 5, HBD 2, PSA 49.84, QED 0.15
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OCCO)cc(-c3ccccc3)n2)CC1
InChIKey: MIAIOPQKCWHYRT-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 570.64, ALogP 2.55, HBA 8, HBD 3, PSA 158.6, QED 0.29
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2c(c1)[nH]c(=O)c1cccn12
InChIKey: OGRHINVNBNXVNI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 324.38, ALogP 1.61, HBA 4, HBD 2, PSA 69.61, QED 0.77
Compound (SMILES): CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1
InChIKey: HWKROQUZSKPIKQ-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.5, ALogP 2.67, HBA 4, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): CCCN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C)C1
InChIKey: UUAAKAQBPJEPBW-AWEZNQCLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR by fluorescence polarization based competition binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.8, ALogP 3.13, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(C)C(Cn1ccnc1)NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: SWXMZPVNESUFKL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 502.59, ALogP 4.68, HBA 5, HBD 2, PSA 67.12, QED 0.47
Compound (SMILES): O=c1c(NCc2cccnc2)nc2ccc(-c3ccc(F)cc3)nc2n1CC1CCCCC1
InChIKey: TYOHABJIXOLDDV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 443.53, ALogP 5.19, HBA 6, HBD 1, PSA 72.7, QED 0.44
Compound (SMILES): CN(C)Cc1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: GACYULOPBWQXQH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by microplate scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 245.33, ALogP 1.67, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCOc1ccccc1CNC(=N)NC(=O)NC
InChIKey: JGPJICCOXDEWEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 250.3, ALogP 1.04, HBA 3, HBD 4, PSA 86.24, QED 0.48
Compound (SMILES): C=CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(OC3CCNCC3)cc(-c3ccccc3)n2)CC1
InChIKey: FEFQVXYMUHXXDG-DEOSSOPVSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 579.65, ALogP 2.31, HBA 8, HBD 3, PSA 150.4, QED 0.34
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N(C)CCS(C)(=O)=O)cc(-c3ccccc3)n2)CC1
InChIKey: ZQAMEULSVFQGJW-VWLOTQADSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 645.78, ALogP 2.66, HBA 9, HBD 2, PSA 166.52, QED 0.28
Compound (SMILES): O=C(O)CC(NC(=O)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccccc1
InChIKey: DHUWTHTVTADNHR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in HEK293 cells
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 514.55, ALogP 4.98, HBA 4, HBD 3, PSA 86.6, QED 0.4
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ccc(-c3ccc(F)cc3)nc21
InChIKey: APWGYFBRSNHSOD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 455.53, ALogP 2.77, HBA 8, HBD 1, PSA 81.51, QED 0.47
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCNC(=N)N2CCC(c3ccccc3)CC2)c1
InChIKey: SWMHXGLMXDFNTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat hippocampus
Measurement: Ki = 17590 nM (pChEMBL 4.75)
Descriptors: MW 414.58, ALogP 3.07, HBA 3, HBD 3, PSA 85.29, QED 0.37
Compound (SMILES): CCCN(C)C(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: WIIHMEQUYOXNBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 332.49, ALogP 3.41, HBA 3, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(Nc3ccccc3)n2)cc1
InChIKey: YBTJEHRYMDVKAS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in african green monkey COS cells assessed as inhibition of arachidonic acid-stimulated PGE2 treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.39, ALogP 4.31, HBA 5, HBD 1, PSA 71.95, QED 0.72
Compound (SMILES): CC(CP(=O)(O)C1CCCCCC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: AZWVWWNWBZCGDD-FKLROCKDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of ectodomain of BACE1 secreted from HEK393 cells by fluorimetry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 939.95, ALogP -0.37, HBA 12, HBD 12, PSA 387.12, QED 0.06
Compound (SMILES): COc1ccc(-c2ccc3nc(NCC(=O)N(C)C)c(=O)n(CC4CCCCC4)c3n2)cn1
InChIKey: ROEGNRKYBCGLFT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 450.54, ALogP 2.94, HBA 8, HBD 1, PSA 102.24, QED 0.59
Compound (SMILES): CN(CCO)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: LFSBNTMFCXGIEC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetolide from human ERG channel expressed in HEK293 cells at 37 degC by liquid scintillation assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 382.48, ALogP 3.12, HBA 5, HBD 1, PSA 44.53, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)C(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: PDWQZUFCRNMPHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 380.54, ALogP 4.2, HBA 3, HBD 0, PSA 41.37, QED 0.8
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1
InChIKey: CSUCQZQGBNFLTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition forskolin-induced cAMP release
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 392.53, ALogP 2.94, HBA 6, HBD 0, PSA 81.23, QED 0.8
Compound (SMILES): CCCCCCNc1cc(N[C@@H](C)[C@@H](Cc2ccc(Cl)cc2)c2cccc(Br)c2)ncn1
InChIKey: BKFHTDMBLHTIRJ-YADARESESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.93, ALogP 7.71, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(-c3ccccc3)ccn2)CC1
InChIKey: ZZEYSHVFQJAYFG-IBGZPJMESA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12 receptor assessed as inhibition of ADP-induced platelet-rich plasma aggregation by turbidimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.51, ALogP 1.72, HBA 7, HBD 2, PSA 129.14, QED 0.57
Compound (SMILES): CCC(C)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: BHAFHAMADYHYPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.4, ALogP 3.78, HBA 5, HBD 1, PSA 71.95, QED 0.86
Compound (SMILES): CN(CCc1ccccc1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: VKVAJQSZVWNRMB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.58, ALogP 5.37, HBA 4, HBD 0, PSA 24.3, QED 0.38
Compound (SMILES): CCS(=O)(=O)Nc1ccc(CCNC(=O)c2ccc(O)c3[nH]c(-c4ccc(Cl)cc4Cl)nc23)cc1
InChIKey: KZGDKWJGMKTJGJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 533.44, ALogP 4.98, HBA 5, HBD 4, PSA 124.18, QED 0.25
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2
InChIKey: MSHYGGHZTGSTOG-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells assessed as inhibition of amyloid beta-40
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 628.72, ALogP 4.49, HBA 6, HBD 3, PSA 103.67, QED 0.24
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC4CCOCC4)cc13)OS(=O)(=O)CC2
InChIKey: PYDKHSBECDQDOY-IZZNHLLZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin-D
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 555.7, ALogP 2.64, HBA 8, HBD 3, PSA 118.89, QED 0.33
Compound (SMILES): O=C1Nc2cncc(n2)OCC(O)C(O)COc2ccc(Cl)cc2N1
InChIKey: BNXOPUVMMNWITP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.76, ALogP 1.27, HBA 7, HBD 4, PSA 125.83, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2n[nH]c3c2Cc2cc(OC4CCOCC4)ccc2-3)cn1
InChIKey: MUVDSAOJPXCZQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 358.4, ALogP 3.47, HBA 5, HBD 1, PSA 83.82, QED 0.61
Compound (SMILES): Cc1cc(O)ccc1-c1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1
InChIKey: KYKFGZLOKTVWJR-WQRHYEAKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.36, ALogP 4.19, HBA 2, HBD 3, PSA 65.12, QED 0.62
Compound (SMILES): CCn1cc2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNc4ccccc4)cc31)N(C)S(=O)(=O)CC2
InChIKey: VVGUAFLWFRBLLM-LBNVMWSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SHSY5Y cells expressing wild type APP assessed as inhibition of intracellular amyloid beta-40 secretion
Measurement: IC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 546.69, ALogP 3.8, HBA 6, HBD 3, PSA 103.67, QED 0.3
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)O)cc2NC3=O)ccc1[N+](=O)[O-]
InChIKey: ALQNGQOVYQZQPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 447.45, ALogP 4.94, HBA 6, HBD 3, PSA 130.8, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)c1
InChIKey: XFYNIJCPJLZBEL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 603.7, ALogP 7.58, HBA 5, HBD 3, PSA 116.42, QED 0.17
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5Oc5ccccc5)c4)c3c2)cc1
InChIKey: AZSLBPJZDBNJAM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 567.65, ALogP 8.04, HBA 4, HBD 3, PSA 99.35, QED 0.18
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)NC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: CIKIDHDRRIHRNH-IKOFQBKESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 647.64, ALogP 2.13, HBA 8, HBD 5, PSA 225.35, QED 0.1
Compound (SMILES): CN(C)C(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5ccccc5-c5ccccc5)c4)c3c2)c1
InChIKey: NDLRLLMXSURIPN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-tagged human IGF1R expressed in Sf9-baculovirus system
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 551.65, ALogP 7.91, HBA 3, HBD 3, PSA 90.12, QED 0.2
Compound (SMILES): COc1cc2c(cc1OCCN1CCCCC1)-c1[nH]nc(-c3ccc(OCC(C)=O)cc3)c1C2
InChIKey: LKTIUVNFFOUCAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.56, ALogP 4.49, HBA 6, HBD 1, PSA 76.68, QED 0.4
Compound (SMILES): NC(=O)c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: XLSKYJYTEGNOBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.36, ALogP 3.76, HBA 3, HBD 3, PSA 84.22, QED 0.67
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(OC(F)(F)F)c2)C[C@H]2[C@@H]3CN(CC4CC4)C[C@@H]32)c1
InChIKey: DKYPWVLLGYCVPS-PMOLBWCYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 448.49, ALogP 3.55, HBA 5, HBD 0, PSA 50.6, QED 0.62
Compound (SMILES): CC(=O)NC(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CCO)c1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: AYQVMTSOZRHGGU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 592.56, ALogP 1.94, HBA 8, HBD 5, PSA 216.48, QED 0.12
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccnc(OCCCO)c3)ccc21
InChIKey: KFMYGAHINPEVEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.4, ALogP 3.82, HBA 5, HBD 3, PSA 83.48, QED 0.6
Compound (SMILES): Cn1cnc(C(=O)N(Cc2cccc(Cl)c2)C[C@H]2[C@@H]3CNC[C@@H]32)c1
InChIKey: QSFJWJIJRKTTAK-ZSHCYNCHSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: Ki = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 344.85, ALogP 2.18, HBA 4, HBD 1, PSA 50.16, QED 0.9
Compound (SMILES): CNC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2cc(C(=O)O)no2)c1
InChIKey: USRWEEKPTBFKIY-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 394.38, ALogP 3.2, HBA 6, HBD 3, PSA 121.89, QED 0.56
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)NC(C(=O)O)c2c[nH]c3ccccc23)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: GAMJGDOTHYYIAO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 713.74, ALogP 3.45, HBA 7, HBD 7, PSA 235.3, QED 0.07
Compound (SMILES): CC(c1ccc(C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: QGAXFYZQEFFPKG-BGERDNNASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCH1 receptor
Measurement: Ki = 2334 nM (pChEMBL 5.630000114440918)
Descriptors: MW 550.5, ALogP 5.55, HBA 5, HBD 1, PSA 54.04, QED 0.42
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: CSFGNKSFHPPXHC-CPRJBALCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 704.73, ALogP 2.55, HBA 8, HBD 7, PSA 239.74, QED 0.08
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: IVZJQFCTICWGAA-NRFANRHFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 541.6, ALogP 3.88, HBA 6, HBD 4, PSA 162.34, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccncc2)cc1)NO
InChIKey: NFTHFTTUNXLQJN-ZZXKWVIFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 240.26, ALogP 2.27, HBA 3, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: OGLACMRZFHCXHJ-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 454.95, ALogP 3.8, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VFZWDKCDQQXMIZ-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.95, ALogP 3.8, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): CCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIKey: SKDUHKSZHNFWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 343.43, ALogP 5.44, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1
InChIKey: QJLQGXTZORBWJX-ZPUQHVIOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 in human HeLa cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 290.32, ALogP 3.3, HBA 3, HBD 2, PSA 73.12, QED 0.39
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CCN2C(=O)[C@@H](NC(=O)CCC(=O)O)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: NZQPQNQGWUSMJK-LMOVPXPDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 497.58, ALogP 1.47, HBA 6, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(CCC)c3ccccc23)c2ccccc21
InChIKey: AKGUMDFQXWZHHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 0.6501 nM (pChEMBL 9.1899995803833)
Descriptors: MW 383.54, ALogP 7.17, HBA 2, HBD 0, PSA 22, QED 0.23
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)CN1C(=O)[C@H](N)CSc2ccccc21.O=C(O)C(F)(F)F
InChIKey: WZIRUZUPVPLMNC-BTQNPOSSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 371.47, ALogP 1.05, HBA 6, HBD 3, PSA 114.34, QED 0.74
Compound (SMILES): O=C(Cc1cc2ccccc2cn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: HOIXTVLQWZGFAP-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.56, ALogP 3.69, HBA 6, HBD 4, PSA 103.71, QED 0.25
Compound (SMILES): O=C(Cc1ncccn1)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1
InChIKey: VGOHPOXEMDJOGT-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as increase in cAMP production after 2 days by radioimmunoassay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.49, ALogP 1.94, HBA 7, HBD 4, PSA 116.6, QED 0.35
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21
InChIKey: DGMWDWZKLFRCMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 70.15 nM (pChEMBL 7.150000095367432)
Descriptors: MW 355.48, ALogP 6.31, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21
InChIKey: JAVDQKMSPNBPCK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 1.503 nM (pChEMBL 8.819999694824219)
Descriptors: MW 383.54, ALogP 7.09, HBA 2, HBD 0, PSA 22, QED 0.25
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1OCC(N)=O
InChIKey: ILLPJIZSGRJOPC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 273.29, ALogP 1, HBA 4, HBD 3, PSA 111.42, QED 0.56
Compound (SMILES): O=C1CCC/C1=C\c1ccc(Cl)cc1
InChIKey: WUMOJUUCPXEEQL-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 206.67, ALogP 3.48, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): CCCn1c(C)c(C(=O)c2cccc3ccc(CC)cc23)c2ccccc21
InChIKey: LDVRETBVOKFPCD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 1352.07 nM (pChEMBL 5.869999885559082)
Descriptors: MW 355.48, ALogP 6.31, HBA 2, HBD 0, PSA 22, QED 0.38
Compound (SMILES): c1ccc(OCCCCOc2ccccc2)cc1
InChIKey: PMVVWYMWJBCMMI-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of Kv1.3 potassium channel expressed in mouse L929 cells by whole cell patch clamp
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 242.32, ALogP 3.92, HBA 2, HBD 0, PSA 18.46, QED 0.68
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@H](NS(=O)(=O)Cc3ccccc3)CSc3ccc(-c4cccc([N+](=O)[O-])c4)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: BBFPYPKCFNUHMC-HZPIKELBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a by spectrometry
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 658.76, ALogP 3.79, HBA 8, HBD 4, PSA 188.59, QED 0.08
Compound (SMILES): CCCCCn1c(C)c(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIKey: SNCKIADQCHVLDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain by filtration assay
Measurement: Ki = 29.04 nM (pChEMBL 7.539999961853027)
Descriptors: MW 399.53, ALogP 6.92, HBA 3, HBD 0, PSA 31.23, QED 0.24