lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc([C@@H]2NCCOC23CC[C@H](c2ccccc2C(F)(F)F)CO3)cc1
InChIKey: SJKYOVFCBLAVEU-YMNQCSKTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.4, ALogP 4.8, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): O=C(CCCNC(=O)OCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: MSXHXOSUAWIDNZ-FQEVSTJZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 438.48, ALogP 2.41, HBA 5, HBD 5, PSA 132.55, QED 0.19
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1
InChIKey: JHVHOHOMQFWABT-UHFFFAOYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 353.38, ALogP 2.51, HBA 4, HBD 4, PSA 103.45, QED 0.4
Compound (SMILES): CCC(C)O[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: DQGJTXAIOMNNEH-KLVOWCRYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.48, ALogP 0.93, HBA 8, HBD 0, PSA 116.28, QED 0.46
Compound (SMILES): CCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: GQEBJZBXGMJVOU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.93, ALogP 4.74, HBA 6, HBD 1, PSA 55.63, QED 0.35
Compound (SMILES): O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2c(nc(O)c3ccccc23)C1
InChIKey: UBHBDORRUFBWGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 408.55, ALogP 2.78, HBA 5, HBD 1, PSA 59.91, QED 0.84
Compound (SMILES): O=C(CN1CCN(C2CCCC2)CC1)N1CCc2c(nc(O)c3ccccc23)C1
InChIKey: KEGCUSHZSAFYNP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 394.52, ALogP 2.39, HBA 5, HBD 1, PSA 59.91, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(Cl)cc2)cc1
InChIKey: HBPRCALADDGDIK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 384.84, ALogP 2.04, HBA 5, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1
InChIKey: NXIOVRTXRHTPDW-GEVKEYJPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 539.59, ALogP 3.72, HBA 5, HBD 6, PSA 148.34, QED 0.12
Compound (SMILES): CC(O)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: UTLOAECKFHAZPW-JEFDNNSCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 454.48, ALogP 1.38, HBA 6, HBD 6, PSA 152.78, QED 0.21
Compound (SMILES): CCCn1c(=O)c2nc(C3CC4CCCC4C3)[nH]c2n(CCC)c1=O
InChIKey: ZRCSOMMFTYAFJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 344.46, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.91
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1Cl)C(=O)NO
InChIKey: YZLWKVZULYOAOS-CSKFVBRQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.95, ALogP 3.21, HBA 5, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): CN1C[C@@H](CN(C#N)Cc2ccccc2)C[C@@H]1Cc1c[nH]c2ccc(-n3ccnc3)cc12
InChIKey: SMNOKNRMZFBNMY-XUZZJYLKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Ability to displace [3H]- -5-HT binding to cloned 5-hydroxytryptamine 1D receptor stably expressed in chinese hamster cells (CHO cells)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 424.55, ALogP 4.2, HBA 5, HBD 1, PSA 63.88, QED 0.36
Compound (SMILES): CCN(CC)c1ccc2c(C)cc(=O)oc2c1
InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 231.29, ALogP 2.95, HBA 3, HBD 0, PSA 33.45, QED 0.76
Compound (SMILES): [3H]c1cc(C[C@H](CC(=O)O)NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OC2C3CC4CC(C3)CC2C4)cc([3H])c1N
InChIKey: ADYHBZJCWPIGJS-WAULHDKJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The equilibrium binding constant to guinea pig cerebral cortex membranes was measured
Measurement: Kd = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 572.71, ALogP 4.8, HBA 5, HBD 5, PSA 146.54, QED 0.22
Compound (SMILES): CCN(CC)c1nc(SC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: IROGZYPJAAVIAT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 375.93, ALogP 4.37, HBA 6, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): C=CCC1/C=C(\C)CCOC(=O)OC(=O)CCCCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O
InChIKey: VQXGXTUALPRKQA-WEVBNHCNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabeled FK506 analogue
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 724.8, ALogP 4.71, HBA 13, HBD 0, PSA 189.61, QED 0.13
Compound (SMILES): C[C@@H](C[C@@H](N)C(=O)O)C(=O)O
InChIKey: KRKRAOXTGDJWNI-IUYQGCFVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Ability to inhibit [3H]AMPA binding to Ionotropic glutamate receptor AMPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)NCCc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: NGYOTYKXPJVPRK-JJEOQYAHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.58, ALogP 2.66, HBA 4, HBD 6, PSA 135.35, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: HCXWMCQFWHPQHT-UQIDSAAFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 496.52, ALogP 2.85, HBA 6, HBD 6, PSA 178.49, QED 0.14
Compound (SMILES): O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO)OCc1ccccc1
InChIKey: SMSMIDCUEPZQLZ-RPBOFIJWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 516.55, ALogP 2.94, HBA 6, HBD 6, PSA 152.78, QED 0.14
Compound (SMILES): Nc1ccc(-c2cccc(F)c2)cc1
InChIKey: DOUHEBIOTFMLAJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at Gq-mediated TAAR1 activation (unknown origin) expressed in HEK293 cells pretreated with coelenterazine for 30 mins followed by compound addition by BRET assay
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 187.22, ALogP 3.07, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
InChIKey: IBOFVQJTBBUKMU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.16, ALogP 3.75, HBA 2, HBD 2, PSA 52.04, QED 0.81
Compound (SMILES): CCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: MRVPDTPNWWRSPL-GXTWGEPZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.43, ALogP 0.15, HBA 8, HBD 0, PSA 116.28, QED 0.48
Compound (SMILES): Nc1ccc2cc3ccccc3cc2c1
InChIKey: YCSBALJAGZKWFF-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 193.25, ALogP 3.58, HBA 1, HBD 1, PSA 26.02, QED 0.43
Compound (SMILES): O=S(=O)(CCN1CCCCC1)N1CCc2nc(O)c3ccccc3c2C1
InChIKey: NRTSRHOHUNUCTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 375.49, ALogP 2.11, HBA 5, HBD 1, PSA 73.74, QED 0.89
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(C)C)C(=O)O
InChIKey: RIZVGEMZBPEENZ-GTCYTXIXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leucocyte elastase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 723.87, ALogP 4.62, HBA 7, HBD 4, PSA 167.03, QED 0.19
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(Br)c(Br)c1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: OOWWPIGVXWIYHL-UHNFBRDESA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 598.34, ALogP 2.59, HBA 7, HBD 4, PSA 137.49, QED 0.25
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC(=O)Cc3cccs3)[C@H]2S(=O)(=O)C1
InChIKey: FUWVUMDYNCHLKY-MAUKXSAKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 484.55, ALogP 0.53, HBA 9, HBD 1, PSA 136.15, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc2c1Cc1ccccc1-2
InChIKey: POECHIXSIXBYKI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 223.28, ALogP 3.22, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)Cc1ccc(N)c(I)c1
InChIKey: YMNQSYWYYQDKJU-FKRPALPOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Binding affinity towards CCK-B receptor in mouse cerebral cortex membrane using [125I]bolton assay
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 698.6, ALogP 5.41, HBA 5, HBD 5, PSA 146.54, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)Nc1ccccc1Cl)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO
InChIKey: LNNJILHMPOLVAV-LVXYXVKQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 485.97, ALogP 3.59, HBA 4, HBD 6, PSA 135.35, QED 0.2
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC(C)=O)[C@H]2S(=O)(=O)C1
InChIKey: BLNBFCPVEGNWAN-GXTWGEPZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.41, ALogP -0.33, HBA 9, HBD 0, PSA 133.35, QED 0.35
Compound (SMILES): CO[C@@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: NBHAMBQTQHPTSS-DGCLKSJQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 375.4, ALogP -0.24, HBA 8, HBD 0, PSA 116.28, QED 0.49
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OCCc3ccccc3)[C@H]2S(=O)(=O)C1
InChIKey: SAWLAWYJDWVYAY-AZUAARDMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.52, ALogP 1.37, HBA 8, HBD 0, PSA 116.28, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1)c1ccc(Br)cc1
InChIKey: LEYXBSWEVKZDEW-BZFQTPOWSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against Scytalone dehydratase
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 398.65, ALogP 4.97, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CCCCO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: WHHOWKVRHLXOQX-GOEBONIOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.48, ALogP 0.93, HBA 8, HBD 0, PSA 116.28, QED 0.34
Compound (SMILES): CCN(O)CCc1ccc2c(c1)C(O)c1ccccc1CO2
InChIKey: QNRAPMXIYHOMOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 299.37, ALogP 2.91, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): COc1cccc([C@H]2COCC3(C2)OCCN[C@H]3c2ccc(F)cc2)c1
InChIKey: NJCMYNXFMAOJRW-HXOQZHHGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 357.43, ALogP 3.44, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C(C3CC3)C3CC3)nc21
InChIKey: GKLKHJBKPRFKON-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 316.41, ALogP 1.98, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C(COCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO
InChIKey: FUSXMBHVTNKZLD-RYCUWDEASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 611.72, ALogP 2.72, HBA 9, HBD 5, PSA 167.98, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C(Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO
InChIKey: ANJWUVVNHSIYSG-IPMXAANJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 599.69, ALogP 2.88, HBA 8, HBD 5, PSA 158.75, QED 0.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)NO
InChIKey: ZFYXDWJUTUKHSL-RYJKOMRXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 620.73, ALogP 3.23, HBA 8, HBD 6, PSA 174.54, QED 0.09
Compound (SMILES): COC(=O)N(CC(=O)O)C(=O)c1c(Cl)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: NFWWYOOKDKKRNX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.74, ALogP 3.81, HBA 5, HBD 1, PSA 93.14, QED 0.81
Compound (SMILES): COc1cccc(COc2ccccc2-c2cc(CO)on2)c1
InChIKey: ZHGQWUUWKIQCDS-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 311.34, ALogP 3.42, HBA 5, HBD 1, PSA 64.72, QED 0.76
Compound (SMILES): CC(NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1)c1ccc(Oc2ccccc2)cc1
InChIKey: BDFXEQUXPBUFOF-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against Scytalone dehydratase
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 411.85, ALogP 6, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1
InChIKey: KUBONGDXTUOOLM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 381.55, ALogP 5.16, HBA 5, HBD 1, PSA 37.39, QED 0.55
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](F)[C@H]2S(=O)(=O)C1
InChIKey: VSYKZWIGGRBTBF-JOYOIKCWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.36, ALogP 0.08, HBA 7, HBD 0, PSA 107.05, QED 0.52
Compound (SMILES): CC(C)N(O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: RBNCKZNXLHDKGO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 311.38, ALogP 3.45, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCN(O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: KXMMGQLBJHBUEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 297.35, ALogP 3.06, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCCn1c(=O)c2nc(C(C3CC3)C3CC3)[nH]c2n(CCC)c1=O
InChIKey: OEPXIQLEKWHAGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor in rat forebrain membranes using N6-[3H]cyclohexyladenosine
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 330.43, ALogP 2.61, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): COC(=O)N(CC(=O)O)C(=O)c1c(OC)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: WYVFDTUTOSPQBX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.32, ALogP 3.17, HBA 6, HBD 1, PSA 102.37, QED 0.8
Compound (SMILES): COc1cccc(COc2ccccc2C2=NOC(CCl)C2)c1
InChIKey: MJYBPZUUPOSFCL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 331.8, ALogP 4.01, HBA 4, HBD 0, PSA 40.05, QED 0.75
Compound (SMILES): COC(=O)C1CC(c2ccccc2OCc2ccc(OC)cc2)=NO1
InChIKey: NFEWQGCEMFKXSW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.36, ALogP 2.94, HBA 6, HBD 0, PSA 66.35, QED 0.76
Compound (SMILES): C[C@H](COc1ccccc1F)NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1
InChIKey: QHHDVXLBHHBKLP-SFNBMPIDSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against Scytalone dehydratase
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 367.77, ALogP 4.05, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2S(=O)(=O)C1
InChIKey: FUWVUMDYNCHLKY-CRAIPNDOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 484.55, ALogP 0.53, HBA 9, HBD 1, PSA 136.15, QED 0.46
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](F)[C@H]2SC1
InChIKey: PXUFHIOPDKUYMG-JOYOIKCWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.37, ALogP 1.4, HBA 6, HBD 0, PSA 72.91, QED 0.57
Compound (SMILES): COc1ccccc1[C@H]1COCC2(C1)OCCN(Cc1n[nH]c(O)n1)[C@H]2c1ccc(F)cc1
InChIKey: SPKXPZZAVXNHLY-WHAKPXNHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 454.5, ALogP 3.17, HBA 7, HBD 2, PSA 92.73, QED 0.61
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@](O)(CC(=O)O)C(=O)O
InChIKey: FHARQQFXVGKGKI-UWBRJAPDSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51907
Assay: Inhibitory activity against EAAC1 (EAAT3) in absence of L-glutamic acid.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 250.21, ALogP -2.94, HBA 6, HBD 6, PSA 170.18, QED 0.27
Compound (SMILES): CON(C)C(=O)CCc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: JZBWZBUGKBYQQV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase by measuring 5-HETE levels in RBL-1 cell-free supernatant
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.36, ALogP 2.76, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): CCCCC/C=C\C/C=C\[C@H]1CC(C)=C(C)C[C@H]1/C=C\C/C=C\CCCC(=O)[O-].[K+]
InChIKey: PHJJWWIAWNNDOG-SLZZYMNRSA-M
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was tested for the inhibition of 5-lipoxygenase of human PMN stimulated by calcium ionophore A-23187 for the formation of 5-HETE
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.63, ALogP 8.19, HBA 1, HBD 1, PSA 37.3, QED 0.24
Compound (SMILES): CCOC(=O)N(CC(=O)O)C(=O)c1c(Br)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: IKKZDPFNPMYMAB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 478.22, ALogP 4.31, HBA 5, HBD 1, PSA 93.14, QED 0.69
Compound (SMILES): O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2nc(O)c3cc(F)ccc3c2C1
InChIKey: LLOZCXSFXPVSID-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.54, ALogP 2.91, HBA 5, HBD 1, PSA 59.91, QED 0.81
Compound (SMILES): O=C(Oc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12)c1ccc(-c2ccc(C(=O)Oc3cc(S(=O)(=O)O)cc4cc(S(=O)(=O)O)ccc34)cc2)cc1
InChIKey: FMNBKUDRCXZAOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 814.8, ALogP 5.09, HBA 12, HBD 4, PSA 270.08, QED 0.08
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C1(C(F)(F)F)CC(C)(Cl)C1
InChIKey: XHAVKNKCVAKHJX-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: Inhibitory activity against Scytalone dehydratase
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 347.81, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): Oc1nc2c(c3ccccc13)CNCC2
InChIKey: GJAHAFVXSLLAOG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 200.24, ALogP 1.59, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1
InChIKey: QAXAGSAPHPPGEA-JOYOIKCWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.4, ALogP -0.21, HBA 8, HBD 1, PSA 136.15, QED 0.45
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC=O)[C@H]2S(=O)(=O)C1
InChIKey: WHVXZWYDJRQSDI-GXFFZTMASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.4, ALogP -1.14, HBA 8, HBD 1, PSA 136.15, QED 0.35
Compound (SMILES): O=S(=O)(O)c1ccc2c(OS(=O)(=O)c3cccc4c(S(=O)(=O)Oc5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)ccc56)cccc34)cc(S(=O)(=O)O)cc2c1
InChIKey: UPJOYGZHPGFWSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 860.87, ALogP 3.67, HBA 14, HBD 4, PSA 304.22, QED 0.11
Compound (SMILES): Nc1ccc(Cc2ccc(N)cc2)cc1
InChIKey: YBRVSVVVWCFQMG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 198.27, ALogP 2.44, HBA 2, HBD 2, PSA 52.04, QED 0.73
Compound (SMILES): COC(=O)N(CC(=O)O)C(=O)c1c(Br)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: RLHJTRYGFUABEK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.19, ALogP 3.92, HBA 5, HBD 1, PSA 93.14, QED 0.74
Compound (SMILES): O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
InChIKey: KFAVXUQFBGHURZ-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.04, ALogP 2.34, HBA 4, HBD 2, PSA 74.6, QED 0.7
Compound (SMILES): C=CCC1/C=C(\C)CCOC(=O)OC(=O)CCC(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O
InChIKey: DYKUGYCPZHKIRJ-BFEADGNNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabeled FK506 analogue
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 696.75, ALogP 3.93, HBA 13, HBD 0, PSA 189.61, QED 0.14
Compound (SMILES): C=CCC1/C=C(\C)CCCOC(=O)OC(=O)C2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O
InChIKey: CEZATUDBMFTGJR-CHJLZBAXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabeled FK506 analogue
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 780.82, ALogP 3.66, HBA 15, HBD 0, PSA 215.91, QED 0.14
Compound (SMILES): C=CCC1/C=C(\C)CCOC(=O)OC(=O)C2CC[C@@H](O2)C(=O)C(=O)C(=O)OC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2cccnc2)[C@H](C)CCC1=O
InChIKey: XUOVVQYQLMBNHH-YFGNSSCOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity towards FK506 binding protein 12 as measured by displacement of a radiolabeled FK506 analogue
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 766.8, ALogP 3.27, HBA 15, HBD 0, PSA 215.91, QED 0.14
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1
InChIKey: QAXAGSAPHPPGEA-BXKDBHETSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.4, ALogP -0.21, HBA 8, HBD 1, PSA 136.15, QED 0.45
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)C[C@H]2S(=O)(=O)C1
InChIKey: UQKUMSVLCOQEDQ-LLVKDONJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 345.37, ALogP 0.13, HBA 7, HBD 0, PSA 107.05, QED 0.53
Compound (SMILES): CCSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: PKFLJZLOSWOVLN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 423.97, ALogP 5.53, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): COc1ccc(COc2ccccc2C2=NOC(CO)C2)cc1
InChIKey: JGLNXBMTQBCOOB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 313.35, ALogP 2.76, HBA 5, HBD 1, PSA 60.28, QED 0.89
Compound (SMILES): COc1ccc(COc2ccccc2C2=NOC(CCl)C2)cc1
InChIKey: VKCBXAWKAWNCPW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 331.8, ALogP 4.01, HBA 4, HBD 0, PSA 40.05, QED 0.75
Compound (SMILES): Oc1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: UFINMQZIYXBSNL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase using rat polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 251.29, ALogP 3.52, HBA 3, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): COc1ccccc1[C@H]1COCC2(C1)OCCN[C@H]2c1ccc(F)cc1
InChIKey: QWWRETCIYVIZSF-DPVFXHEMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.43, ALogP 3.44, HBA 4, HBD 1, PSA 39.72, QED 0.91
Compound (SMILES): Fc1ccc([C@@H]2NCCOC23COC[C@H](c2ccccc2C(F)(F)F)C3)cc1
InChIKey: HYHOBIXFGWNRJI-NDPVAKIZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.4, ALogP 4.45, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): COC(=O)N[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: RGTQICDICGEWKK-GXFFZTMASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.42, ALogP -0.53, HBA 9, HBD 1, PSA 145.38, QED 0.36
Compound (SMILES): CCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCC)c1=S
InChIKey: OFLHGBYHEGLLNJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor from guinea pig forebrain membranes by N6-[3H]- cyclohexyladenosine displacement.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 372.54, ALogP 4.15, HBA 5, HBD 1, PSA 55.61, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIKey: OGFFKJWMVZFYCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 477.67, ALogP 7.21, HBA 4, HBD 3, PSA 103.7, QED 0.13
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIKey: SZQUYNBBTURBHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against serotonin 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 325.37, ALogP 3.32, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): Oc1ccccc1OCc1ccc2ccccc2n1
InChIKey: XCBSSVVKDBPKNS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-lipoxygenase using rat polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 251.29, ALogP 3.52, HBA 3, HBD 1, PSA 42.35, QED 0.77
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChIKey: NGVDGCNFYWLIFO-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47824
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 1 (P2X1)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 247.14, ALogP 0.52, HBA 5, HBD 3, PSA 116.95, QED 0.52
Compound (SMILES): Fc1ccc([C@@H]2NCCOC23COC[C@H](c2cccc(C(F)(F)F)c2)C3)cc1
InChIKey: MGGPIJOHTZSPND-UGNHXKFCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled substance P from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.4, ALogP 4.45, HBA 3, HBD 1, PSA 30.49, QED 0.76
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)C1=CCC(C)(Cl)C=C1C)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: POWIUHLJWHGFCD-FMCLEHPFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 505.06, ALogP 2.24, HBA 7, HBD 4, PSA 137.49, QED 0.22
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(Nc3ncccc3[N+](=O)[O-])cc12
InChIKey: YPFIYPNOWVPAPR-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against serotonin 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.41, ALogP 3.85, HBA 5, HBD 2, PSA 87.09, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(C(C3CC3)C3CC3)[nH]c2n(CCC)c1=S
InChIKey: PHSVHWIHVRHART-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor from guinea pig forebrain membranes by N6-[3H]- cyclohexyladenosine displacement.
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 346.5, ALogP 3.98, HBA 5, HBD 1, PSA 55.61, QED 0.77
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCc2ccc(N)cc2)c1=O
InChIKey: HIGUCTFSOVUIFC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor from guinea pig forebrain membranes by N6-[3H]- cyclohexyladenosine displacement.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 381.48, ALogP 2.78, HBA 6, HBD 2, PSA 98.7, QED 0.64
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(Nc4ncccc4[N+](=O)[O-])cc23)C1
InChIKey: GKTWNPQNDWIPDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against serotonin 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 337.38, ALogP 3.63, HBA 5, HBD 2, PSA 87.09, QED 0.56
Compound (SMILES): CCCC[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: HMHQNXRYLXEGBN-XJKSGUPXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.48, ALogP 1.55, HBA 7, HBD 0, PSA 107.05, QED 0.49
Compound (SMILES): CCC(=O)O[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS[C@H]12
InChIKey: KXXZKYOFWMNABQ-DZGCQCFKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 385.44, ALogP 1.38, HBA 8, HBD 0, PSA 99.21, QED 0.4
Compound (SMILES): CC[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(COC(C)=O)CS(=O)(=O)[C@H]12
InChIKey: NBWCYPLTUGENOS-SMDDNHRTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.43, ALogP 0.77, HBA 7, HBD 0, PSA 107.05, QED 0.53
Compound (SMILES): COc1ccc(COc2ccccc2-c2cc(CCO)on2)cc1
InChIKey: IVCAQTKUOJSAJM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34158
Assay: Kd (half effective concentration) of compound against CFTR (cystic fibrosis transmembrane conductance regulator) in rat was determined
Measurement: Kd = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 325.36, ALogP 3.46, HBA 5, HBD 1, PSA 64.72, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)NC(Cc1cscn1)C(=O)NO
InChIKey: YHXYBKTUMVXYMZ-KYOKGBGQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 604.37, ALogP 2.66, HBA 8, HBD 4, PSA 137.49, QED 0.24
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: IBUUYYLRRDMAMG-QSGSBWRWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 509.44, ALogP 2.38, HBA 7, HBD 4, PSA 137.49, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cccnc1Nc1ccc2[nH]cc(C[C@H]3CCCN3)c2c1
InChIKey: QGSFFVWTEIOHEG-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured against serotonin 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 337.38, ALogP 3.51, HBA 5, HBD 3, PSA 95.88, QED 0.49
Compound (SMILES): Clc1ccc2ccc(/C=C/c3cccc(CN4CCc5cccc(CCc6nnn[nH]6)c54)c3)nc2c1
InChIKey: IDBITYBDTOJPAI-KPKJPENVSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for its inhibitory activity against specific binding of [3H]LTD4 to guinea pig lung membrane.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.01, ALogP 5.92, HBA 5, HBD 1, PSA 70.59, QED 0.31
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1
InChIKey: QVPFKKWKDKAYSA-JOYOIKCWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.82, ALogP 0.35, HBA 7, HBD 0, PSA 107.05, QED 0.4
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](Cl)[C@H]2SC1
InChIKey: IFHBKAIMUBKKHL-JOYOIKCWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.82, ALogP 1.67, HBA 6, HBD 0, PSA 72.91, QED 0.44
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1cscn1)C(=O)NO
InChIKey: MSQTUUMPQRCLBP-KBRIMQKVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.52, ALogP 2.02, HBA 7, HBD 4, PSA 129.65, QED 0.33
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCc2ccc(NC(=O)C(C)C)cc2)c1=O
InChIKey: KBTUYCVPQYWRQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity towards Adenosine A1 receptor of bovine brain at 10e-5 M with [125I]-N6-aminobenzyladenosine
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.57, ALogP 3.79, HBA 6, HBD 2, PSA 101.78, QED 0.54
Compound (SMILES): CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OC=O)[C@H]2S(=O)(=O)C1
InChIKey: DEYBDQMVEJEJKS-WCQYABFASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration which is required to cause 50% inhibition of human leukocyte elastase (HLE) enzyme
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 389.38, ALogP -0.72, HBA 9, HBD 0, PSA 133.35, QED 0.26
Compound (SMILES): CCCC(NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO
InChIKey: DDRIRFSIULAOBN-BPGUCPLFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory effect against Procollagen C-terminal proteinase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 452.51, ALogP 2.8, HBA 5, HBD 5, PSA 132.55, QED 0.24
Compound (SMILES): CCCNc1c(C(=O)OCC)cnc2c1cnn2CC(Cl)c1ccccc1
InChIKey: PTMRQPOADQFSBI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membrane expressed as Ki
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 386.88, ALogP 4.41, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): CN(C)CC1CC2c3c(F)cccc3Cc3ccccc3N2O1
InChIKey: RJYJDEQXOIQEGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells by [125I]R91150 displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): O=C(O)C(CSCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WJBOFKBOBGSEKG-YFHSQZFMSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 505.64, ALogP 4.68, HBA 4, HBD 3, PSA 103.7, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Nc1c(OC(=O)CCCCCCCCCCCCCCC)cc(S(=O)(=O)O)c2ccccc12
InChIKey: PQSSNMNYWBIKIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The 50% inhibitory concentration was measured as inhibition of RNA-dependent DNA polymerase activity
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 716.08, ALogP 12.89, HBA 5, HBD 2, PSA 109.77, QED 0.03
Compound (SMILES): c1cc(CN2CCc3cccc(CCc4nnn[nH]4)c32)cc(OCc2ccc3ccccc3n2)c1
InChIKey: SFDNMAKJRZORJH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for its inhibitory activity against specific binding of [3H]LTD4 to guinea pig lung membrane.
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.56, ALogP 4.67, HBA 6, HBD 1, PSA 79.82, QED 0.36