lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: PDVNSOPRLSJNRM-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 300.4, ALogP 4.18, HBA 3, HBD 1, PSA 54.98, QED 0.53
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PRWLJVUZPGQTGF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.23, ALogP 4.71, HBA 6, HBD 1, PSA 65.5, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC1
InChIKey: UNZKXQGDHWYPDV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIKey: LHWOHGLWUXQYSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 369.55, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): CC(=O)c1ccc(OCCCc2c[nH]cn2)cc1F.O=C(O)/C=C\C(=O)O
InChIKey: HXFXDXAODFILBL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 262.28, ALogP 2.76, HBA 3, HBD 1, PSA 54.98, QED 0.64
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(C#Cc4ccccc4)cc3CC[C@@H]12
InChIKey: JGCGLZKKCJACMB-FYYLOGMGSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against Steroid 5-alpha-reductase type 2 as [3H]T to [3H]-DHT conversion human prostate nuclear membrane
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 329.44, ALogP 3.91, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c1
InChIKey: WIGUVQBLQNQDPX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 369.81, ALogP 4.53, HBA 6, HBD 1, PSA 76.4, QED 0.71
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: RDDTTZUMDKWHJZ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of isolated Butyrylcholinesterase (BuChE )
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 472.54, ALogP 5.08, HBA 6, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): Cc1cc(C)c2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: PPSYUMKLHBHSLK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonistic activity at human histamine H4 receptor in SK-N-MC cells by inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 271.36, ALogP 2.17, HBA 2, HBD 1, PSA 39.34, QED 0.86
Compound (SMILES): N=CNc1nc(-c2ccccn2)cc2ccccc12
InChIKey: RPFFLRYCJWUOBP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 20000000 nM (pChEMBL 1.6990000009536743)
Descriptors: MW 248.29, ALogP 3.32, HBA 3, HBD 2, PSA 61.66, QED 0.55
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: MTHAAFJWKDKWDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.52, ALogP 4.58, HBA 6, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)cc1F
InChIKey: WNUOOVYVQLAOGQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 430.48, ALogP 4.22, HBA 5, HBD 2, PSA 94.35, QED 0.74
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1F
InChIKey: JILXIQCUJVYWSH-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.47, ALogP 4.35, HBA 4, HBD 2, PSA 70.56, QED 0.78
Compound (SMILES): Cc1cc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)ccc1C1=NNC(=O)C1(C)C
InChIKey: HFPJOEDYSNNHMV-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.52, ALogP 4.39, HBA 5, HBD 2, PSA 94.35, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(S(=O)(=O)Nc2n[nH]c(Nc3ccc(C)cc3)n2)c(S)cc1Cl
InChIKey: QDGCHIVLMLBEDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 453.93, ALogP 3.52, HBA 8, HBD 4, PSA 126.07, QED 0.26
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: QRKHDRGNICJNHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 544.69, ALogP 7.3, HBA 6, HBD 1, PSA 81.01, QED 0.12
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: KBOSVOZLQUMJKM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3c(Cl)cccc3Cl)C(=O)CCC2)cc1F
InChIKey: GYQHUPCZPSPFKL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 474.36, ALogP 5.65, HBA 4, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)CC(Cc3ccccc3)C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: BHUDKNGNZZAIQI-AXJMSPCVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 553.62, ALogP 3.11, HBA 5, HBD 2, PSA 124.09, QED 0.37
Compound (SMILES): O=C(O)[C@H](Cc1ccc(N2C(=O)Cc3ccccc3C2=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1
InChIKey: FJRZROFSQHKYGT-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human VCAM and Ramos cell VLA-4 interaction
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 525.56, ALogP 2.72, HBA 5, HBD 2, PSA 124.09, QED 0.44
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: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of isolated Butyrylcholinesterase (BuChE )
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 1900000 nM (pChEMBL 2.7209999561309814)
Descriptors: MW 282.35, ALogP 4.96, HBA 2, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): CCc1cccc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21
InChIKey: RALFBQAGUPRMMD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 450.47, ALogP 4.26, HBA 6, HBD 2, PSA 113.7, QED 0.5
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 and Ramos cell VLA-4 interaction
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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 and Ramos cell VLA-4 interaction
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 409.92, ALogP 3.91, HBA 6, HBD 4, PSA 99.77, QED 0.48
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1D receptor in Cos-7 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 486.66, ALogP 4.24, HBA 5, HBD 0, PSA 39.26, QED 0.54
Compound (SMILES): CSc1nc(-c2ccccn2)cc2ccccc12
InChIKey: DMEAEJHGTAEIKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 12000000 nM (pChEMBL 1.9210000038146973)
Descriptors: MW 252.34, ALogP 4.02, HBA 3, HBD 0, PSA 25.78, QED 0.64
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: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
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: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
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 against HIV-1 integrase by strand transfer method
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
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 DNA strand transfer 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 DNA strand transfer by HIV integrase
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
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 and Ramos cell VLA-4 interaction
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition against human Prostaglandin G/H synthase 2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 and Ramos cell VLA-4 interaction
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.88, ALogP 5.7, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2cccc(C)c2)c1
InChIKey: QPAYYRLWYQJPQO-QPSGOUHRSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
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: TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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: TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory concentration against delta opioid receptor of electrically induced smooth muscle contraction of mouse vas deferens
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
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 preincubated for 20 mins before [14C]-anandamide addition measured after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 514.03, ALogP 4.63, HBA 7, HBD 3, PSA 105.98, QED 0.31
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3)ccc2N1c1ccccc1Cl
InChIKey: WJKXYGGZKSIWQJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 391.87, ALogP 3.02, HBA 7, HBD 2, PSA 89.25, QED 0.52
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of radioligand [3H]CTOP to Opioid receptor mu 1 in rat brain
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 918.88, ALogP 2.44, HBA 10, HBD 8, PSA 229.05, QED 0.1
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 DNA strand transfer 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): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1Cl
InChIKey: MPIGBQZXCYUSDC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.93, ALogP 4.86, HBA 4, HBD 2, PSA 70.56, QED 0.72
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.53, ALogP 0.68, HBA 8, HBD 5, PSA 174.87, QED 0.26
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: TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain membranes by [3H]DTG displacement in the presence of [3H]pentazocine.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
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), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat acetylcholinesterase (AChE)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor of rat cortical membrane
Measurement: Ki = 4300000 nM (pChEMBL 2.367000102996826)
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of 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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of binding of [3H]NKA to human Tachykinin receptor 2 (NK2) expressed in mouse erythroleukemia cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
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 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3A expressed in Escherichia coli
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain delta receptor
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
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: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of Equine Butyrylcholinesterase
Measurement: Ki = 10 nM (pChEMBL 8)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
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: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of fetal Bovine serum AChE
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 523.79, ALogP 9.09, HBA 4, HBD 1, PSA 37.81, QED 0.16
Compound (SMILES): Nc1ccccc1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIKey: ZNFIGEGQPUKMLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of 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: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of isolated Butyrylcholinesterase (BuChE )
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain delta receptor
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 0.7943 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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 on yeast glyoxalase I (GlxI) was determined
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain delta receptor
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 937.13, ALogP 0.18, HBA 12, HBD 11, PSA 329.92, QED 0.05
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-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition of binding of [3H]NKA to human Tachykinin receptor 2 (NK2) expressed in mouse erythroleukemia cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
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 on yeast glyoxalase I (GlxI) was determined
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
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: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity towards porcine pancreatic elastase
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.9, ALogP 3.6, HBA 6, HBD 4, PSA 99.77, QED 0.49
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 DNA strand transfer by HIV integrase
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
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 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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 receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
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: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 230.27, ALogP 2.23, HBA 3, HBD 1, PSA 54.98, QED 0.61
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IQPLOQWSCZRUCA-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity on yeast glyoxalase I (GlxI) was determined
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 521.35, ALogP 0.38, HBA 8, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): O=C(O)/C=C\C(=O)O.OCc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: VHFCKDRHMOGZGW-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 232.28, ALogP 1.91, HBA 3, HBD 2, PSA 58.14, QED 0.75
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DYTNXFSVOOZIHV-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of Equine Butyrylcholinesterase
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.73, ALogP 6.78, HBA 5, HBD 2, PSA 53.08, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1
InChIKey: GDZXNMWZXLDEKG-MRVPVSSYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human recombinant PDE3B
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 245.28, ALogP 1.51, HBA 3, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: NGZNDJKMVXLJTM-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 232.28, ALogP 2.43, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(=O)O)C(N)=O)C(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)(C)C
InChIKey: VQPBAEWLRPNFDR-XJLBYMFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain delta receptor
Measurement: Ki = 2.56 nM (pChEMBL 8.59000015258789)
Descriptors: MW 923.15, ALogP 0.76, HBA 12, HBD 10, PSA 304.06, QED 0.05
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(Nc3ccccc3)nn2C)c(S)cc1Cl
InChIKey: CKOZDUAEIIJIJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.92, ALogP 3.61, HBA 7, HBD 3, PSA 88.91, QED 0.56
Compound (SMILES): Nc1cc(F)ccc1Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
InChIKey: NWCGTMMTILRVAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 435.31, ALogP 5.62, HBA 4, HBD 2, PSA 71.25, QED 0.52
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)cc1
InChIKey: RNFQTSHCHZTHIR-ZJGIAAPESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against endothelin B receptor in porcine cerebellar tissue
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 492.66, ALogP 5.2, HBA 4, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): CCCN1CCc2cccc(O)c2CC1
InChIKey: HBPJBRCEAWPEIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.3, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCN1CCc2cccc(OC)c2CC1
InChIKey: ATLRIVSFIOMEDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against Dopamine receptor D2 in rats using [3H]spiperone as radioligand
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 219.33, ALogP 2.51, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(CC)c(F)c1
InChIKey: SVAMJINLNAHCIL-RKJPZGCHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity against human endothelin B receptor in CHO cells
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 524.68, ALogP 5.59, HBA 4, HBD 1, PSA 70.08, QED 0.39