lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CCCC1
InChIKey: FWMAAAXMUNAJJY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 298.39, ALogP 3.79, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: XVJDMVSHDMGRQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 396.44, ALogP 3.41, HBA 6, HBD 1, PSA 81.01, QED 0.46
Compound (SMILES): c1ccc(-c2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: YGLLHSUULBKMMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 12000000 nM (pChEMBL 1.9210000038146973)
Descriptors: MW 282.35, ALogP 4.96, HBA 2, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)OC(C)(C)C)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: DAMLCBPLXOENIO-URORMMCBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 618.73, ALogP 4.55, HBA 8, HBD 2, PSA 147.91, QED 0.25
Compound (SMILES): CCc1cccc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21
InChIKey: RALFBQAGUPRMMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.91, ALogP 5.95, HBA 3, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): COC(=O)c1cc(C)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: VTSREPAEERGWTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 457.91, ALogP 5.48, HBA 5, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3Cl)C(=O)CCC2)cc1F
InChIKey: MLRVMBKFYVGDFU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 439.92, ALogP 5, HBA 4, HBD 2, PSA 70.56, QED 0.69
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1F
InChIKey: QKVJWQJDYZDTAS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 450.47, ALogP 4.26, HBA 6, HBD 2, PSA 113.7, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(C#N)ccc2o1
InChIKey: DQKDHEIGJODGAB-RNXOBYDBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 573.65, ALogP 3.96, HBA 8, HBD 2, PSA 154.63, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2cc(CC(=O)O)ccc2o1
InChIKey: UAPSOESDBANONU-YGPDHOBYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 606.68, ALogP 3.72, HBA 8, HBD 3, PSA 168.14, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ZIIFEZWMXHWZIY-WTGUMLROSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of [3H]Mba-(N-Me)Arg-Gly-Asp-Man binding to GPIIb/IIIa from human platelets reconstituted in liposomes
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 629.68, ALogP -3.34, HBA 8, HBD 9, PSA 265.01, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC(c3ccc(O)cc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: INUDDRIICKNGOP-WIXBZOCESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 555.59, ALogP 2.74, HBA 6, HBD 3, PSA 144.32, QED 0.34
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC(c3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: XSLIRFLSVLKSGH-WIXBZOCESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 539.59, ALogP 3.04, HBA 5, HBD 2, PSA 124.09, QED 0.4
Compound (SMILES): Cc1ccc(Nc2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n(C)n2)cc1
InChIKey: OEJYSZFVMRVPGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 423.95, ALogP 3.92, HBA 7, HBD 3, PSA 88.91, QED 0.54
Compound (SMILES): Cc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc1
InChIKey: CYIGQYFUSLAKHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.92, ALogP 3.91, HBA 6, HBD 4, PSA 99.77, QED 0.48
Compound (SMILES): COC(=O)C1Cc2c(Cc3ccc(OC)cc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: RANSNVVVJGRXFI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.61, ALogP 5.54, HBA 4, HBD 0, PSA 55.84, QED 0.31
Compound (SMILES): COc1ccc(Cc2cccc3c2CC(C(=O)O)N(C(=O)N(C)c2ccccc2)C3)cc1
InChIKey: PISLUHJLLQDJGY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.5, ALogP 4.35, HBA 3, HBD 1, PSA 70.08, QED 0.65
Compound (SMILES): CC(=O)c1cc(C)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: XQIXHDFCFSVXAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 441.92, ALogP 5.9, HBA 4, HBD 1, PSA 62.3, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(O)ccc2o1
InChIKey: QBZMBJJHIQWUJH-BKHJTQGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 752.25, ALogP 4.07, HBA 10, HBD 4, PSA 205.08, QED 0.15
Compound (SMILES): COc1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)cc4)cc3)C(C)C)C(C)C)nc2c1
InChIKey: OYIYFONSENFXBY-ASVWTAOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 766.27, ALogP 4.38, HBA 10, HBD 3, PSA 194.08, QED 0.16
Compound (SMILES): Cc1cc(C)c(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c(C)c1
InChIKey: CPPNLMBHDVESPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1A receptor in HeLa cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 486.66, ALogP 4.24, HBA 5, HBD 0, PSA 39.26, QED 0.54
Compound (SMILES): COC1(c2cccc(COc3ccc4c(-c5ccccc5)c5c(cc4c3)C(=O)OC5)c2)CCOCC1
InChIKey: VYQIKMSBOJBSHY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro potency against human 5-Lipoxygenase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.56, ALogP 6.41, HBA 5, HBD 0, PSA 53.99, QED 0.3
Compound (SMILES): CSc1nc(-c2ccccn2)cc2ccccc12
InChIKey: DMEAEJHGTAEIKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 3900000 nM (pChEMBL 2.4089999198913574)
Descriptors: MW 252.34, ALogP 4.02, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): CCc1nc(-c2ccccn2)cc2ccccc12
InChIKey: AUMCXSHLGHUARA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 5100000 nM (pChEMBL 2.2920000553131104)
Descriptors: MW 234.3, ALogP 3.86, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): CC(=O)/C=C/c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: PLXWNLLHARWOOS-WCNLUQOZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 270.33, ALogP 3.02, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): CC(=O)CCc1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: JWENQFQQNBJJQC-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 272.35, ALogP 2.94, HBA 3, HBD 1, PSA 54.98, QED 0.75
Compound (SMILES): CC(=O)Cc1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: JSRHIMCBOMDFKL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 258.32, ALogP 2.55, HBA 3, HBD 1, PSA 54.98, QED 0.78
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChIKey: FUEQWUQEKJEBIC-OCOZRVBESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 449.5, ALogP 3.46, HBA 8, HBD 1, PSA 129.34, QED 0.58
Compound (SMILES): CCCn1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cc2)c(Cl)cc1SCC(=O)O
InChIKey: MHYBYKMUCCTHJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 524.02, ALogP 3.88, HBA 8, HBD 3, PSA 143.28, QED 0.34
Compound (SMILES): COc1ccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc1
InChIKey: ONYBCDREBRLIKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 425.92, ALogP 3.61, HBA 7, HBD 4, PSA 109, QED 0.45
Compound (SMILES): COc1cccc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)c1
InChIKey: YYQWMYDERBYAMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.92, ALogP 3.61, HBA 7, HBD 4, PSA 109, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: QVXKEVCSWQRIDQ-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 511.53, ALogP 2.79, HBA 5, HBD 2, PSA 124.09, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2F)cc1
InChIKey: OHIVDQMFQYBGDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibition against Prostaglandin G/H synthase 1 from ram seminal vesicles
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.37, ALogP 3.35, HBA 5, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)c3ccncc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: CLPRQJSEJCZDKB-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM binding to VLA-4 of Ramos cells in ELISA
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 512.52, ALogP 2.19, HBA 6, HBD 2, PSA 136.98, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(N)cc([N+](=O)[O-])c1
InChIKey: DJOFAKOEQNUEAK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 210.19, ALogP 1.35, HBA 5, HBD 1, PSA 95.46, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nnc2n1-c1ccccc1CC2)c1ccc(Cl)cc1S
InChIKey: UTJWPBZLYLTSNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 392.89, ALogP 3.11, HBA 6, HBD 2, PSA 76.88, QED 0.67
Compound (SMILES): O=S(=O)(Nc1nnc2c3ccccc3ccn12)c1ccc(F)cc1S
InChIKey: NQMJYSNYMQGWPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 374.42, ALogP 3.11, HBA 6, HBD 2, PSA 76.36, QED 0.54
Compound (SMILES): COc1cc(Nc2n[nH]c(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)cc(OC)c1OC
InChIKey: DWBSMUGBPMNAMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 485.98, ALogP 3.63, HBA 9, HBD 4, PSA 127.46, QED 0.36
Compound (SMILES): Cc1cccc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21
InChIKey: QRUGPEXDQDKFIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 399.88, ALogP 5.7, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3)ccc2N1c1c(F)cccc1Cl
InChIKey: MRZTWZUXAIENFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.84, ALogP 5.53, HBA 3, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(C)c2)c1
InChIKey: QPAYYRLWYQJPQO-QPSGOUHRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human alpha thrombin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.47, ALogP 2.1, HBA 6, HBD 2, PSA 129.36, QED 0.23
Compound (SMILES): CCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC
InChIKey: ZYIQVNJQTOUZAX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 397.6, ALogP 6.15, HBA 3, HBD 0, PSA 21.7, QED 0.38
Compound (SMILES): CCCNC(CCC)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: ICGIQSVJOURFOI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 355.52, ALogP 5.03, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SNEMTHOGAFLXTE-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory potency against Opioid receptor mu 1 was determined in electrically induced strips of guinea pig ileum (GPI)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 764.93, ALogP 1.06, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: YMUNYIHDWCEAKU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 531.65, ALogP 6.3, HBA 7, HBD 1, PSA 93.9, QED 0.15
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(/N=C2\CCCC(O)=C2Cc2ccccc2)c(F)c1
InChIKey: KYGMBEKRCPJOJE-LHLOQNFPSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 405.47, ALogP 5, HBA 4, HBD 2, PSA 74.05, QED 0.75
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F
InChIKey: IDOOJIHMUUBRGH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 405.47, ALogP 4.35, HBA 4, HBD 2, PSA 70.56, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3nncn3Cc3ccccc3)c(S)cc2Cl)cc1
InChIKey: UXSFOGVDRFWPSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 514.03, ALogP 4.63, HBA 7, HBD 3, PSA 105.98, QED 0.31
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3)ccc2N1c1ccccc1
InChIKey: XHLPQCFQLKJGGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.41, ALogP 4.73, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(F)c2)cc1
InChIKey: JORSGFCLPQRPKX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition against human Prostaglandin G/H synthase 2
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 415.37, ALogP 3.35, HBA 5, HBD 1, PSA 87.21, QED 0.66
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3)ccc2N1c1ccccc1Cl
InChIKey: WJKXYGGZKSIWQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.85, ALogP 5.39, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): O=S(=O)(Nc1nnc2c3ccccc3cnn12)c1ccc(Cl)cc1S
InChIKey: AAVLSVZUEVDXAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 391.87, ALogP 3.02, HBA 7, HBD 2, PSA 89.25, QED 0.52
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21
InChIKey: CNKCXVOYRDHQSS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 444.88, ALogP 5.6, HBA 5, HBD 1, PSA 88.37, QED 0.42
Compound (SMILES): O=C(CCCN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: XHNUCCNWBHNZKY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 460.55, ALogP 5.06, HBA 4, HBD 2, PSA 74.01, QED 0.26
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MPMNMKMHAPCXKH-JONZOVCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of binding of radioligand [3H][p-Cl-phe]-DPDPE to Opioid receptor delta 1 in rat brain
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 918.88, ALogP 2.44, HBA 10, HBD 8, PSA 229.05, QED 0.1
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C/C=C/c1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: SFXCJNGLEOCLLZ-OIWZWSOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 256.3, ALogP 2.63, HBA 3, HBD 1, PSA 54.98, QED 0.47
Compound (SMILES): Cc1ccc(-n2cnnc2NS(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)cc3)c(Cl)cc2S)cc1
InChIKey: ZRVVXWOBHAKEEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.45, ALogP 5.22, HBA 7, HBD 3, PSA 105.98, QED 0.29
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(CO)ccc2o1
InChIKey: OHNJKHKESWEGBS-ASVWTAOFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 766.27, ALogP 3.86, HBA 10, HBD 4, PSA 205.08, QED 0.14
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1Cl
InChIKey: MPIGBQZXCYUSDC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 421.93, ALogP 4.86, HBA 4, HBD 2, PSA 70.56, QED 0.72
Compound (SMILES): CCC(C)[C@H](NC[C@@H](N)CS)C(=O)Nc1cccc(C)c1
InChIKey: YCUUSGPXPIBQIQ-RLSDIYDTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 309.48, ALogP 2.19, HBA 4, HBD 4, PSA 67.15, QED 0.56
Compound (SMILES): O=C(CCCCCCCOc1ncc(Cc2cccnc2)c(O)n1)c1ccc(Cl)cc1
InChIKey: PTFRGUTVLMFZIO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.94, ALogP 5.42, HBA 6, HBD 1, PSA 85.2, QED 0.3
Compound (SMILES): Cc1ccc(Cc2cnc(OCCCCc3ccccc3)nc2O)cn1
InChIKey: MDXRBEPMPMIIJJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.43, ALogP 3.88, HBA 5, HBD 1, PSA 68.13, QED 0.63
Compound (SMILES): CN(CCOc1ccc(C2SC(=O)NC2=O)cc1)c1nc2ccccc2o1
InChIKey: HTANXWFGXPQIQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: In vitro transcriptional activation of Peroxisome proliferator activated receptor gamma (PPAR) expressed in CV-1 cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 3.37, HBA 7, HBD 1, PSA 84.67, QED 0.7
Compound (SMILES): Cc1cccc(C)c1C(=O)N(C(=O)c1c(C)cccc1C)c1nc(-c2ccccn2)cc2ccccc12
InChIKey: HYZRWMGUXKHAJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 3200000 nM (pChEMBL 2.494999885559082)
Descriptors: MW 485.59, ALogP 7.02, HBA 4, HBD 0, PSA 63.16, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: ZQGUDMQNELQITK-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 280.35, ALogP 1.82, HBA 4, HBD 1, PSA 72.05, QED 0.82
Compound (SMILES): Cc1cc(NC2=C(Cc3ccccc3)C(=O)CCC2)ccc1C1=NNC(=O)C1(C)C
InChIKey: LCWYLQXJSUUMEZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 401.51, ALogP 4.52, HBA 4, HBD 2, PSA 70.56, QED 0.77
Compound (SMILES): CC1CC(=O)NN=C1c1cc(F)c(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F
InChIKey: MAJJZDBTIUDMIM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 423.46, ALogP 4.49, HBA 4, HBD 2, PSA 70.56, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1cc(S(=O)(=O)Nc2nncn2-c2ccc(F)cc2)c(S)cc1Cl
InChIKey: PNOIMBLPSKUCFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 503.97, ALogP 4.4, HBA 7, HBD 3, PSA 105.98, QED 0.34
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: VTKFSONVTHBFEO-JRZJBTRGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 478.53, ALogP 0.68, HBA 8, HBD 5, PSA 174.87, QED 0.26
Compound (SMILES): Cc1ccc(Cc2cnc(SCCCCc3ccccc3)nc2O)cn1
InChIKey: QDEWYVDNWWWYCO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of lipoprotein-associated phospholipase A2 (Lp-PLA2)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 365.5, ALogP 4.59, HBA 5, HBD 1, PSA 58.9, QED 0.36
Compound (SMILES): CCCNC(CC)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: PXSSCTFSGMPCKZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity at Sigma opioid receptors on guinea pig brain membranes by [3H]3-PPP displacement.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 341.5, ALogP 4.64, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3nncn3CC(C)C)c(S)cc2Cl)cc1
InChIKey: KFQRUPFCIRNFHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 480.02, ALogP 4.24, HBA 7, HBD 3, PSA 105.98, QED 0.44
Compound (SMILES): CCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)ccoc3c2)c1
InChIKey: FUFMCGMUAVSMEF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.5, ALogP 4.19, HBA 6, HBD 1, PSA 81.01, QED 0.49
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(-c2ccccn2)cc2ccccc12
InChIKey: GWNBKSYDEHEQNG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 230000 nM (pChEMBL 3.638000011444092)
Descriptors: MW 429.48, ALogP 5.78, HBA 4, HBD 0, PSA 63.16, QED 0.34
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)ccoc3c2)c1
InChIKey: QCNLPNZWOJVEMC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.44, ALogP 3.41, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1
InChIKey: OSJGDHDLPZPNOB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.48, ALogP 4.21, HBA 4, HBD 2, PSA 70.56, QED 0.81
Compound (SMILES): O=C(O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: SIQZVZWIOHSCAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 464.31, ALogP 5.74, HBA 4, HBD 2, PSA 82.53, QED 0.51
Compound (SMILES): CCN1C(=O)c2ccccc2[C@H]1[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JYCLPXSCZKCIMO-YEFUCVGBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [3H]SP to human Tachykinin receptor 1 expressed in mouse erythroleukemia cells
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 569.6, ALogP 7.3, HBA 3, HBD 0, PSA 46.61, QED 0.27
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(Br)c3)C(=O)CCC2)cc1
InChIKey: WBENKWAUWAAIPF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 466.38, ALogP 4.97, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(F)c3)C(=O)CCC2)cc1
InChIKey: ISJNLWLAYUUNNN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 405.47, ALogP 4.35, HBA 4, HBD 2, PSA 70.56, QED 0.78
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(=O)O)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UTLROTXPFCUVES-PQVJJDQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 937.13, ALogP 0.28, HBA 12, HBD 10, PSA 321.13, QED 0.04
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3)ccc2N1c1c(Cl)cccc1C(F)(F)F
InChIKey: VZBHQWHLKRZSDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.85, ALogP 6.41, HBA 3, HBD 1, PSA 45.23, QED 0.47
Compound (SMILES): c1ccc2c(NCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RYJRQUCFOMGAHS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of fetal Bovine serum AChE
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 481.71, ALogP 7.92, HBA 4, HBD 1, PSA 37.81, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3nc2-c2ccc(Cl)cc2)c(S)cc1Cl
InChIKey: LPXHZSBXBCYGMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.41, ALogP 6, HBA 5, HBD 2, PSA 71.95, QED 0.35
Compound (SMILES): c1ccc2c(NCCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: COEYCPFFRLYNSC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human butyrylcholinesterase
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 523.79, ALogP 9.09, HBA 4, HBD 1, PSA 37.81, QED 0.16
Compound (SMILES): O=C1NCc2nc(Sc3cccc(Cl)c3)ccc2N1c1c(Cl)cccc1Cl
InChIKey: HNCFDOXCWPGCQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.75, ALogP 6.55, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): O=C1NCc2nc(Sc3ccccc3C(F)(F)F)ccc2N1c1c(Cl)cccc1Cl
InChIKey: PPOVYJFOYAQPQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 470.3, ALogP 6.92, HBA 3, HBD 1, PSA 45.23, QED 0.45
Compound (SMILES): Nc1ccccc1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIKey: ZNFIGEGQPUKMLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.32, ALogP 5.48, HBA 4, HBD 2, PSA 71.25, QED 0.55
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CCC)cc1
InChIKey: KGXAMRYEVKTKDJ-RKJPZGCHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 522.69, ALogP 5.64, HBA 5, HBD 1, PSA 79.31, QED 0.37
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(Nc3ccc(Cl)cc3)nn2C)c(S)cc1Cl
InChIKey: FKUHOJKFNCKTKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 444.37, ALogP 4.26, HBA 7, HBD 3, PSA 88.91, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c4ccccc4ccn23)c(S)cc1Cl
InChIKey: UMDVSDCCSPVKBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 404.9, ALogP 3.93, HBA 6, HBD 2, PSA 76.36, QED 0.51
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: ZRALBZBQZUJSPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 514.62, ALogP 6.25, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)Nc2ccccc2)c1
InChIKey: JLIDJRGQAIERBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 508.57, ALogP 6.46, HBA 6, HBD 1, PSA 81.01, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3nc2-c2cccc([N+](=O)[O-])c2)c(S)cc1Cl
InChIKey: NLFDRVQQKIFDQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 486.96, ALogP 5.26, HBA 7, HBD 2, PSA 115.09, QED 0.23
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(=O)O)C(N)=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CYMHVGKVCRUGIS-KXIGYTACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 923.15, ALogP 0.76, HBA 12, HBD 10, PSA 304.06, QED 0.04
Compound (SMILES): CCCN1CCc2ccc(O)cc2CC1
InChIKey: RZURICYHBFWBJM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 205.3, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCN1CCc2cccc(O)c2CC1
InChIKey: HTCXSPINZBVTNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rats, using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)cc1
InChIKey: KDKGYZPRCNXIRY-USOMCTOXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 508.66, ALogP 5.25, HBA 5, HBD 1, PSA 79.31, QED 0.42
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: NXBKEPDLJCIFQT-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 244.29, ALogP 2.62, HBA 3, HBD 1, PSA 54.98, QED 0.63
Compound (SMILES): O=C1NCc2nc(Sc3ccc(Cl)cc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: YBDNVVCQDSYULZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 471.2, ALogP 7.21, HBA 3, HBD 1, PSA 45.23, QED 0.44
Compound (SMILES): CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: RITFSVQFPRZDHQ-BQBZGAKWSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.38, ALogP -1.96, HBA 8, HBD 6, PSA 199.36, QED 0.18
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)(C)C
InChIKey: WAFQETSREHCYQQ-YEQSSGTKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 937.13, ALogP 0.18, HBA 12, HBD 11, PSA 329.92, QED 0.05
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C1=NOC(CCCCNc2ncc[nH]2)C1)C(=O)O
InChIKey: ZJABANWPMRWEIN-GITCGBDTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 582.68, ALogP 2.97, HBA 8, HBD 5, PSA 174.87, QED 0.18
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O)C1=NOC(CCCCNc2ncc[nH]2)C1
InChIKey: FHIDQJNETPMUKT-YSYXNDDBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation in human platelet rich plasma (PRP)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 623.52, ALogP 3.66, HBA 8, HBD 5, PSA 174.87, QED 0.17
Compound (SMILES): COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OMMDNOFGZYPJCA-GCDXOJGYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of binding of [3H]SP to Tachykinin receptor 1 of human tachykinin receptor expressed in mouse erythroleukemia cells
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 662.68, ALogP 7.89, HBA 5, HBD 0, PSA 79.63, QED 0.16
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: GAALWJSKDIUONK-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity for Glyoxalase I
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.45, ALogP -0.39, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(C(N)=O)ccc2o1
InChIKey: YMWRFGBDAARFPT-BKHJTQGXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNa
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 779.27, ALogP 3.47, HBA 10, HBD 4, PSA 227.94, QED 0.14
Compound (SMILES): O=C1NCc2nc(Sc3ccccc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: CGOMYLZSVNWUOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.75, ALogP 6.55, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2n[nH]c(Nc3ccccc3)n2)c(S)cc1Cl
InChIKey: MOGUXFMGDHBSDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 395.9, ALogP 3.6, HBA 6, HBD 4, PSA 99.77, QED 0.49
Compound (SMILES): O=C1NCc2nc(Sc3ccccc3F)ccc2N1c1c(Cl)cccc1Cl
InChIKey: KSXXQEHURXYOHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.3, ALogP 6.04, HBA 3, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3nc2-c2ccc(Br)cc2)c(S)cc1Cl
InChIKey: BEVRGOFZBVSKHW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3' processing by HIV integrase
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 520.86, ALogP 6.11, HBA 5, HBD 2, PSA 71.95, QED 0.32
Compound (SMILES): Cc1cccc(C)c1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIKey: VQKZUBKJYLJTPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.36, ALogP 6.52, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(OC)c1
InChIKey: AMGMEJZMJQUMLN-WVLFPKRMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 540.66, ALogP 4.7, HBA 7, HBD 1, PSA 97.77, QED 0.39
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(F)c(F)c1
InChIKey: HZYXDFYJDODHTN-UIFDUCBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 516.59, ALogP 4.96, HBA 5, HBD 1, PSA 79.31, QED 0.45
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=Cc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: DBLXZQGERAOAOC-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect on histamine H3 receptors in vitro, on synaptosomes of rat cerebral cortex for the release of [3H]histamine
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 230.27, ALogP 2.23, HBA 3, HBD 1, PSA 54.98, QED 0.61