lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC
InChIKey: ZQBULZYTDGUSSK-UHFFFAOYSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Mus musculus
UniProt: P23298
Assay: Inhibition of [3H]- PDBu binding to peptide D of mouse skin Protein kinase C eta
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 344.49, ALogP 4.15, HBA 5, HBD 1, PSA 72.83, QED 0.34
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: UYQJMOHRDQCUAJ-FJNYLYSMSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 455.6, ALogP 5.31, HBA 3, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: DIDYGLSKVUKRRP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antimuscarinic potency and subset specificity was characterised by inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M1 subtype
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 325.45, ALogP 3.88, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: KFFUMWAFMBSHHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M1 subtype
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.5, ALogP 4.41, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(N)=O)C1=O
InChIKey: BADTYUHLCFJVTK-ZGAORZAOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 636.54, ALogP 3.59, HBA 6, HBD 3, PSA 151.03, QED 0.28
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: HHELCLHDYXLYEA-GQPVCAJPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.59, ALogP 5.54, HBA 3, HBD 4, PSA 123.93, QED 0.18
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1
InChIKey: SEAXPFZOFZLHLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound is evaluated in vitro for the inhibition single mutant of HIV-1 RT (K103 N)
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 302.79, ALogP 4.07, HBA 2, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): CN(C)CCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HPHMHCRNJVKYKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M1 subtype
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 317.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CCCCNc1ccc(C(=O)OCCN(C)C)cc1
InChIKey: GKCBAIGFKIBETG-UHFFFAOYSA-N
Target: Cyclic nucleotide-gated channel alpha-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q00194
Assay: Apparent dissociation constant against Cyclic nucleotide gated channel alpha 1 at 0 mV
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 264.37, ALogP 2.62, HBA 4, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: SPVTYABZHGVPOA-TYDKRXPQSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 491.57, ALogP 5.15, HBA 3, HBD 4, PSA 123.93, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C(O)P(=O)(O)O
InChIKey: MONZTFSZTWQCKH-IJFRVEDASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 302.35, ALogP 3.9, HBA 2, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CCN(CC)CCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: HXBKNTPSKWVIGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M1 subtype
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.55, ALogP 5.19, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LPPZLSXKLZOBLE-FOKACHAHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 519.62, ALogP 5.79, HBA 3, HBD 4, PSA 123.93, QED 0.16
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CP(=O)(O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: KKBOHNYRLUVWLZ-GQPVCAJPSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.59, ALogP 5.4, HBA 3, HBD 4, PSA 123.93, QED 0.19
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4cccc(F)c4)ncc(N)c3=O)nc2c1
InChIKey: XTLKGPCVQYOEJO-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): COc1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)nc2c1
InChIKey: ORAVNVBIQVBAJU-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 541.54, ALogP 3.39, HBA 9, HBD 2, PSA 142.34, QED 0.27
Compound (SMILES): CCN(CC)CCCCCOC(=O)C(C)(c1ccccc1)C1CCCCC1
InChIKey: SHORJVPMMAZEFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antimuscarinic potency and subset specificity was characterised by its inhibition of the [3H]NMS Binding to Muscarinic acetylcholine receptor M1 subtype
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.58, ALogP 5.58, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(-c4ccccc4)ccc3o2)c1=O
InChIKey: XFDZXYJVOIPVDN-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 587.61, ALogP 5.05, HBA 8, HBD 2, PSA 133.11, QED 0.23
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C\C1CC1
InChIKey: VOHIPQMYFVAQPS-MLPAPPSSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking activity in trachea of guinea pig.
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 214.31, ALogP 1.15, HBA 4, HBD 2, PSA 53.85, QED 0.51
Compound (SMILES): CC(C)(C)COCC(O)CNC(C)(C)C
InChIKey: NCGGOJYEEKAQDS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking activity in trachea of guinea pig.
Measurement: Kd = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 217.35, ALogP 1.8, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(OC)ccc3[nH]2)CC1
InChIKey: UCPOMLWZWRTIAA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 RT using rC-dG as template
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 379.46, ALogP 2.97, HBA 5, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3ccccc3s2)c1=O
InChIKey: TXYNDCNOFANBEU-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 527.58, ALogP 3.85, HBA 8, HBD 2, PSA 119.97, QED 0.3
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3ccccc3o2)c1=O
InChIKey: CHZRLYSIGRMVGJ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 511.51, ALogP 3.38, HBA 8, HBD 2, PSA 133.11, QED 0.31
Compound (SMILES): O=c1oc(-c2ccccc2)nc2ccccc12
InChIKey: HTTLBYITFHMYFK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): O=c1oc(-c2ccco2)nc2ccccc12
InChIKey: UUKJKGJWLSRNNK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 213.19, ALogP 2.45, HBA 4, HBD 0, PSA 56.24, QED 0.62
Compound (SMILES): CCCCn1c(=O)sn(CC)c1=O
InChIKey: WTFFYZGCISALRI-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P57771
Assay: Inhibition of RGS8 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 83500 nM (pChEMBL 4.079999923706055)
Descriptors: MW 202.28, ALogP 0.89, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: SPVTYABZHGVPOA-MYQGMCEYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.57, ALogP 5.15, HBA 3, HBD 4, PSA 123.93, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(O)O
InChIKey: IXMCQKQMOVPLAE-BCGBWNSWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase from rat liver microsomes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.59, ALogP 5.24, HBA 4, HBD 3, PSA 112.93, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: ISMDHWZGHKZNRH-XYOKQWHBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Farnesyltransferase from bovine brain
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 340.29, ALogP 3.53, HBA 2, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): O=C(NO)[C@@H](NCC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UACUZULRKJKTHE-CZYKHXBRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: Ki = 33160 nM (pChEMBL 4.480000019073486)
Descriptors: MW 439.51, ALogP 1.2, HBA 6, HBD 6, PSA 130.92, QED 0.26
Compound (SMILES): O=Cc1cccc(OP(=O)(O)O)c1
InChIKey: VZAFOSDFUIELML-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src SH2 domain in scintillation proximity binding assay (SPA)
Measurement: IC50 = 600000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 202.1, ALogP 0.97, HBA 3, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): C/C(=N/OCC(O)CNC(C)(C)C)C(C)C
InChIKey: WODBODFWXCRXHY-UVTDQMKNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking activity in trachea of guinea pig.
Measurement: Kd = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 230.35, ALogP 1.78, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCCC(=O)O)c1
InChIKey: FARGYWBCNYNMBW-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 555.54, ALogP 1.32, HBA 8, HBD 4, PSA 173.48, QED 0.24
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCC2)c1
InChIKey: DXFBFEWXAOUEQI-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 608.65, ALogP 1.86, HBA 8, HBD 3, PSA 156.49, QED 0.28
Compound (SMILES): CCN(CC)C(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: UUPSHDKAULEOJB-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 596.64, ALogP 1.72, HBA 8, HBD 3, PSA 156.49, QED 0.25
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-ACJLOTCBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FHEYFIGWYQJVDR-UWBLVGDVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 402.88, ALogP 3.54, HBA 4, HBD 4, PSA 94.58, QED 0.44
Compound (SMILES): CCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: SZLYPGBFIMGETQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.33, ALogP 0.96, HBA 6, HBD 0, PSA 61.82, QED 0.83
Compound (SMILES): C=CCn1c(=O)c2c(ncn2C)n(CC=C)c1=O
InChIKey: YAUBCZNTZIWFJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.27, ALogP 0.27, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCCN1CC[C@@H]2c3cccc(O)c3CC[C@H]21
InChIKey: SHOJVFLWKSRVPH-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCOc1cc2cc(C(=O)N3CCN(CCO)CC3)c(C(=O)OC)c(-c3cc(Br)c(OC)c(OC)c3)c2cc1OC
InChIKey: CBNVDUFLBYGPJT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of canine adrenal gland Phosphodiesterase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 631.52, ALogP 4.23, HBA 9, HBD 1, PSA 107, QED 0.33
Compound (SMILES): C=CCN1CC[C@@H]2c3c(O)cccc3CC[C@H]21
InChIKey: NLAWPJROLJRPAW-QWHCGFSZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against [3H]U-86,170-labeled dopamine receptor D2 in cloned CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: CQKZJBMFMGGBHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.26, ALogP -1, HBA 8, HBD 0, PSA 88.12, QED 0.66
Compound (SMILES): C#CCn1cnc2c1c(=O)n(CCC)c(=O)n2CCC
InChIKey: ZJNGTKZTSFZGPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 274.32, ALogP 0.81, HBA 6, HBD 0, PSA 61.82, QED 0.76
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)ccc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: ZCTOSHHKKFOARN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of canine adrenal gland Phosphodiesterase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 587.47, ALogP 3.83, HBA 8, HBD 1, PSA 97.77, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: WURGZWOTGMLDJP-ZCYANPAGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 528.7, ALogP 3.71, HBA 4, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): CCCN1CC[C@@H]2c3ccccc3CC[C@H]21
InChIKey: ANSBSVSYIULXCZ-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 215.34, ALogP 3.2, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): C=CCN1CC[C@@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-UONOGXRCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(OCC(O)CNC(C)(C)C)C1CC1
InChIKey: QKONUFFBHJDHPZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking activity in trachea of guinea pig.
Measurement: Kd = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 215.34, ALogP 1.55, HBA 3, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CC(C)(C)NCC(O)COC(C1CC1)C1CC1
InChIKey: VEVOYGOKIZRJNA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking activity in trachea of guinea pig.
Measurement: Kd = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 241.38, ALogP 1.94, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): CC(C)(C)NCC(O)COCC1CC1
InChIKey: RCQOXCMWPCHBLE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Beta-2 adrenergic receptor blocking activity in trachea of guinea pig.
Measurement: Kd = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 201.31, ALogP 1.16, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): C=CCn1cnc2c1c(=O)n(CCC)c(=O)n2CCC
InChIKey: NRUARHUVQRNQPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 276.34, ALogP 1.37, HBA 6, HBD 0, PSA 61.82, QED 0.75
Compound (SMILES): CCCn1c(=O)c2c(ncn2CCC)n(CCC)c1=O
InChIKey: PMJKNRZFAZJNRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.36, ALogP 1.59, HBA 6, HBD 0, PSA 61.82, QED 0.81
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccccc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: MXBSWGKISRITCX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of canine adrenal gland Phosphodiesterase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.44, ALogP 3.82, HBA 7, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CCNC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: VVVQOYXKOOPULV-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 568.58, ALogP 0.99, HBA 8, HBD 4, PSA 165.28, QED 0.24
Compound (SMILES): CCCN1CC[C@@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: VUKJBNUKLLGULS-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1cccc2c1CC[C@@H]1[C@@H]2CCN1CC1CC1
InChIKey: DSBCJIBAHMOGIR-GDBMZVCRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-UKRRQHHQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C#CCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: MUSTVNJHZLJTNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 260.3, ALogP 0.19, HBA 6, HBD 0, PSA 61.82, QED 0.74
Compound (SMILES): C=CCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: PAECHPQBKBZYOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 262.31, ALogP 0.74, HBA 6, HBD 0, PSA 61.82, QED 0.76
Compound (SMILES): C=CCN1C[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: XQGZKOCXXMZQLM-VXGBXAGGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 215.3, ALogP 2.29, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O
InChIKey: WXWQVDBZDNPNLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.29, ALogP 0.48, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): O=C([O-])C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1.[Na+]
InChIKey: LDYABEHPDDRNAF-UHFFFAOYSA-M
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from porcine platelets
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 440.89, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.62
Compound (SMILES): O=c1c2[nH]cnc2n(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: NHCLZKKZQJJXER-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.36, ALogP 1.98, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): CC(C)Cn1c(=O)c2nc[nH]c2n(CC(C)C)c1=O
InChIKey: IPUAJXHKDUKOCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.33, ALogP 1.2, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-YJYMSZOUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity against human Beta-2 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): C[C@@H](Cc1c[nH]c2ccccc12)NC[C@@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-ORAYPTAESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=c1oc(Cl)c(Cl)c2ccccc12
InChIKey: SUGXUUGGLDCZKB-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00774
Assay: The compound was evaluated in vitro for the inhibition of rat leukocyte elastase(RLE)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 215.03, ALogP 3.1, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(N)=O)c1
InChIKey: DGAWUNPWOXJNAH-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 540.53, ALogP 0.33, HBA 8, HBD 4, PSA 179.27, QED 0.25
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)O)c1
InChIKey: NYFMDMYCESZBHL-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 541.51, ALogP 0.93, HBA 8, HBD 4, PSA 173.48, QED 0.26
Compound (SMILES): COC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: XAMQZXSJYFEDPF-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 555.54, ALogP 1.02, HBA 9, HBD 3, PSA 162.48, QED 0.23
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: UCZYAFAFGFTZEW-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2N(C1)C(=O)NC3
InChIKey: GZQMSNKBMQEZJK-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 287.41, ALogP 2.76, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2c(Cl)cccc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: QHZQAZXYYOGXAM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of canine adrenal gland Phosphodiesterase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 591.89, ALogP 4.48, HBA 7, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: NUUCUHIHWIAZOY-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 577.56, ALogP 2.88, HBA 7, HBD 3, PSA 136.18, QED 0.23
Compound (SMILES): Nc1cnc(-c2cccc(F)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: DFUULODUOQISLS-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 577.56, ALogP 2.88, HBA 7, HBD 3, PSA 136.18, QED 0.23
Compound (SMILES): COC(=O)c1ccc2nc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)oc2c1
InChIKey: GYENOOFREWMDFR-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): CCCCCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: HCFCPJNPHOFKAO-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 553.61, ALogP 3.04, HBA 7, HBD 3, PSA 136.18, QED 0.22
Compound (SMILES): CCN(CC)C(=O)CCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: PWVRTWWSNMKTDS-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 610.66, ALogP 2.11, HBA 8, HBD 3, PSA 156.49, QED 0.24
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCCC2)c1
InChIKey: JSEYNYOXJTVKFS-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 622.67, ALogP 2.25, HBA 8, HBD 3, PSA 156.49, QED 0.28
Compound (SMILES): CCCCc1nc2ccc(NCc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AKALBVAZQOPMNW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 541.66, ALogP 6.25, HBA 7, HBD 2, PSA 101.38, QED 0.21
Compound (SMILES): C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-CVEARBPZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)N(C)C)c1
InChIKey: COUKMDYCPCXCIY-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 511.53, ALogP 1.82, HBA 7, HBD 2, PSA 127.39, QED 0.42
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NCC(O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: LPTCICTXERJMHE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of canine adrenal gland Phosphodiesterase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 617.49, ALogP 3.84, HBA 9, HBD 1, PSA 107, QED 0.36
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)c(OC)c(OC)c1
InChIKey: JSRBLTDXTLVOCZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of canine adrenal gland Phosphodiesterase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573.04, ALogP 3.73, HBA 9, HBD 1, PSA 107, QED 0.38
Compound (SMILES): CCn1c(=O)c2nc[nH]c2n(CC)c1=O
InChIKey: GIMNFISWKTZFKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 208.22, ALogP -0.07, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): CCCCc1nc2ccc(S(C)(=O)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UDAHGYXACBSDBI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 514.61, ALogP 4.04, HBA 8, HBD 1, PSA 123.49, QED 0.33
Compound (SMILES): C[C@@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-DJJJIMSYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against human Beta-1 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): Cn1c(=O)n(CCO)c(=O)c2[nH]cnc21
InChIKey: SXRDFSLBAAYEPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 210.19, ALogP -1.58, HBA 6, HBD 2, PSA 92.91, QED 0.62
Compound (SMILES): C=CCn1c(=O)c2nc[nH]c2n(CC=C)c1=O
InChIKey: NUZFZZOVBJUJQN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.24, ALogP 0.26, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc[nH]c2n(CCO)c1=O
InChIKey: XXSKBKUNDLWMML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.19, ALogP -1.58, HBA 6, HBD 2, PSA 92.91, QED 0.62
Compound (SMILES): CNCCc1ccccn1
InChIKey: UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 136.2, ALogP 0.84, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: NIDVFKIOOJTTCI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its ability to inhibit cAMP production in human glucagon receptor expressed CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.51, ALogP 6.36, HBA 2, HBD 1, PSA 33.12, QED 0.56
Compound (SMILES): Nc1cnc(-c2ccncc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: CAPFLCVXIMWPQO-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 560.56, ALogP 2.14, HBA 8, HBD 3, PSA 149.07, QED 0.24
Compound (SMILES): COc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1
InChIKey: YBGXUZGJYQNALN-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 589.6, ALogP 2.75, HBA 8, HBD 3, PSA 145.41, QED 0.22
Compound (SMILES): CCCCc1nc2ccc([S+](C)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KOXXHVYQDSXXFO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 498.61, ALogP 4.37, HBA 7, HBD 1, PSA 112.41, QED 0.32
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: HPUKPOAWHHZLIX-ZIAGYGMSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: KVSRUALMCYFLEP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 194.19, ALogP -0.56, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(N)=O)c1
InChIKey: LUAHLAHELOSEBD-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 483.48, ALogP 1.22, HBA 7, HBD 3, PSA 150.17, QED 0.39
Compound (SMILES): C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: ZBQTVZYXBOKEMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 208.22, ALogP 0, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C#CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: DKHAOCKWCMAXNV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 218.22, ALogP -0.93, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)O)c1
InChIKey: YKQSHERKIWLBCJ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 17900 nM (pChEMBL 4.75)
Descriptors: MW 484.46, ALogP 1.82, HBA 7, HBD 3, PSA 144.38, QED 0.39
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1
InChIKey: GNMXTSLAYORZNW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.37, ALogP 1.6, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CN(C)Cc1ccc2n1-c1cccc(Cl)c1SC2(c1ccccc1)c1ccccc1
InChIKey: ZRZIPMSKFWIYPD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 431, ALogP 6.59, HBA 3, HBD 0, PSA 8.17, QED 0.36
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN(C)CCc4ccc(OC)c(OC)c4)ccc32)cc1
InChIKey: KIYASJXFIUZQLU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 500.66, ALogP 6.37, HBA 6, HBD 0, PSA 35.86, QED 0.27
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(O)ccc3o2)c1=O
InChIKey: LVSNEVGOBCJYBF-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 527.51, ALogP 3.09, HBA 9, HBD 3, PSA 153.34, QED 0.26
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccccc4)ncc(N)c3=O)nc2c1
InChIKey: ZEYKCKHIIXIHTH-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against alpha chymotrypsin from bovine pancreas.
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 551.56, ALogP 3.03, HBA 10, HBD 2, PSA 159.41, QED 0.21
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: FGLOPLQSXGLMOQ-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 512.51, ALogP 2.3, HBA 8, HBD 2, PSA 133.38, QED 0.31
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: USZLDIYCWMHJNZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478.6, ALogP 5.76, HBA 6, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIKey: FXGHOAZJQNLNFD-KRWDZBQOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P68403
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): CCCn1c(=O)c2c(ncn2Cc2ccccc2)n(CCC)c1=O
InChIKey: VUCFOFXDFGNTRU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Compound was evaluated for its ability to antagonise cyclic [3H]AMP accumulation in [3H]adenine-labeled guinea pig cerebral cortical slices.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.4, ALogP 2.23, HBA 6, HBD 0, PSA 61.82, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIKey: NWPRCRWQMGIBOT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 224.22, ALogP -1.57, HBA 7, HBD 1, PSA 82.05, QED 0.67
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: FRMBUYNWUQMSMT-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of canine adrenal gland Phosphodiesterase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 568.62, ALogP 3.09, HBA 10, HBD 1, PSA 116.23, QED 0.37
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIKey: YMVWGSQGCWCDGW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 324.38, ALogP 3.66, HBA 5, HBD 1, PSA 71.3, QED 0.32