lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CC3)N1
InChIKey: NPATVCXCHCPFCB-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro high binding affinity towards Dopamine receptor D2 by the displacement of [3H]quinpirole radioligand in rat striatal membranes
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 308.38, ALogP 2.66, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): CCCN1CCC2(CC1)OCc1ccccc12
InChIKey: VECWJSYHBNBEBX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Compound was evaluated for the binding affinity towards Sigma receptor type 1 using radioligand ([3H]-(+)- Pentazocine) binding assay.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 231.34, ALogP 2.92, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(c1cccs1)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: UKRTVANTJOOUQJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding sites in rat liver (V1 receptor)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.45, ALogP 3.33, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CN(CCCC(=O)[O-])CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1.[Li+]
InChIKey: JLORYPICPVMXIE-UHFFFAOYSA-M
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake using CHO cells transfected with GlyT-1b transporter
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 5.01, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): Cc1cc(=O)n(CCC(=O)O)c2ccccc12
InChIKey: NPTAVQKWQVMARO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.25, ALogP 1.78, HBA 3, HBD 1, PSA 59.3, QED 0.88
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GCUCIFQCGJIRNT-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 255.23, ALogP 1.52, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCOc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: DMULMZBZVBBWBY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 295.34, ALogP 3.22, HBA 3, HBD 4, PSA 95.12, QED 0.44
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: HSHVHNIOQTZSOQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 324.38, ALogP 3.25, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: LNZOGIFQFBYRHJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 296.33, ALogP 2.62, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): COc1c(O)c(C(=O)Nc2ccc(N=C(N)N)nc2)cc2cc3ccccc3cc12
InChIKey: JFMPRYBNBMLDBW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 401.43, ALogP 3.26, HBA 5, HBD 4, PSA 135.85, QED 0.24
Compound (SMILES): Cc1nc(NC(=O)C2C(=O)N3c4ccccc4CCc4cccc2c43)sc1C
InChIKey: PBPKXHSCECWCRL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.48, ALogP 4.26, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): O=C(Nc1ccccn1)C1C(=O)N2c3ccccc3CCc3cccc1c32
InChIKey: SSIMOCKFTGOIMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.4, ALogP 3.58, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3c4ccccc4CCc4cccc2c43)no1
InChIKey: IFWCIVGXSJLUGE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.38, ALogP 3.48, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
InChIKey: GSQFGMGRWHBKAS-YPKYBTACSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 713.79, ALogP 3.04, HBA 10, HBD 5, PSA 208.15, QED 0.09
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccc(C(=O)OCC)cc2)[C@H](C(=O)O)C1
InChIKey: MLDRNAXJDDLGQW-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of angiotensin Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.73, ALogP 5.99, HBA 5, HBD 1, PSA 110.7, QED 0.23
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1C(=O)N2c3ccccc3CCc3cccc1c32
InChIKey: SQIWFSKMYLOUDU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 411.49, ALogP 4.8, HBA 4, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)C1C(=O)N2c3ccccc3CCc3cccc1c32
InChIKey: HALXFYIRKKGGGV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.41, ALogP 4.19, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): CCCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: MYFUZBBFJMXIGZ-WJGTVDCRSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.28
Compound (SMILES): Cc1cc(=O)n(CC(=O)O)c2ccc([N+](=O)[O-])cc12
InChIKey: KHOABLVWXDWXPC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of crude aldose reductase of rat lens
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 262.22, ALogP 1.3, HBA 5, HBD 1, PSA 102.44, QED 0.66
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-MYUZEXMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 759 nM (pChEMBL 6.119999885559082)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C1Nc2cccc(Cl)c2[C@@](C#CC2CC2)(C(F)(F)F)N1
InChIKey: YAZZXHANFRCCNP-ZDUSSCGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 314.69, ALogP 3.65, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCCC3)cc2C1=O
InChIKey: YATIWPMEKYVTAO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.33, ALogP 1, HBA 4, HBD 1, PSA 83.55, QED 0.82
Compound (SMILES): O=C1Nc2ccc(F)c(F)c2[C@@](C#Cc2ccccn2)(C(F)(F)F)N1
InChIKey: NYHCSOVKRIJXDS-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 353.25, ALogP 3.3, HBA 2, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[C@@](C#CC(C)C)(C(F)(F)F)NC(=O)N2
InChIKey: ZUGUAECNXNOEAJ-AWEZNQCLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.29, ALogP 3.25, HBA 2, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): Cc1ccc(C(C(=O)NCc2ccccc2)N2CCN(CC(O)COc3c(C)cccc3C)CC2)cc1
InChIKey: GHFZLQFZZCWSMK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 501.67, ALogP 4.03, HBA 5, HBD 2, PSA 65.04, QED 0.44
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VHMOHBHADBLFMA-OTSNLXBQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 594.71, ALogP 2.92, HBA 7, HBD 4, PSA 165.92, QED 0.16
Compound (SMILES): COc1ccc(OCC(O)CN2CCN(C(CNC(=O)c3ccccc3OC)c3ccccc3)CC2)cc1
InChIKey: LTJWHBFHFPCPBT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 519.64, ALogP 3.23, HBA 7, HBD 2, PSA 83.5, QED 0.38
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCCCC1
InChIKey: VOMWVPBXPITBHJ-ZRLJFWBXSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1cc2c(cc1Br)OCO2
InChIKey: VLLGWBRYYMMQJM-SCBYPRSLSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 479.33, ALogP 2.32, HBA 6, HBD 2, PSA 102.96, QED 0.44
Compound (SMILES): O=C(Nc1nccs1)C1C(=O)N2CCCc3cc(F)cc1c32
InChIKey: UJXVJWUETVSPES-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 317.35, ALogP 2.3, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1C(=O)N2CCSc3cccc1c32
InChIKey: BACWUBNBOUWNAR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 346.36, ALogP 3.14, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C(Nc1nnc(C(F)(F)F)s1)C1C(=O)N2CCSc3cccc1c32
InChIKey: YRMMLXIVGRMBPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 386.38, ALogP 2.73, HBA 6, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3CSc3ccccc3)cc2C1=O
InChIKey: JLBDJLPMNUZLLF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 402.5, ALogP 2.77, HBA 5, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1C(=O)N2c3ccccc3CCc3cccc1c32
InChIKey: SBKJAILDPYLYML-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 388.85, ALogP 4.84, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1cc2c3c(c1)C(C(=O)Nc1cc(F)ccc1F)C(=O)N3CCC2
InChIKey: APXCOTMRFGDODW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 358.34, ALogP 2.99, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: MZCNOOJAVNDCST-HKMKTSAXSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1051.25
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(C)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: JVJUHEJZWRDQCA-HJBHAYSDSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1093.28
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](OCCN)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: CLYGSZVLXZVSER-BYSNBSNWSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1180.41
Compound (SMILES): O=C(Nc1c(F)cccc1F)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: XBCIWSCYISQLSH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 376.36, ALogP 4.27, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1C(=O)N2c3ccccc3Cc3cccc1c32
InChIKey: GJLDPGXQDWKZDK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 376.36, ALogP 4.27, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCNCCc3ccccn3)c2=O)c1
InChIKey: MJIPJUSLMJMQDZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit des-Gly10[125I]Tyr5,DLeu6,NMeLeu7, Pro9-NEt]-GnRH radioligand binding to the cloned human gonadotropin-releasing hormone receptor stably expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 506.55, ALogP 3.55, HBA 7, HBD 1, PSA 78.15, QED 0.33
Compound (SMILES): CCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: KSPWVOZYNMKFCC-FYHHZQEOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 2.94, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CCc1c(-c2cccc(OC)c2)c(=O)n(CCN(C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F
InChIKey: CEBFWYFIGNGBJH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 534.61, ALogP 4.14, HBA 7, HBD 0, PSA 69.36, QED 0.29
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIKey: CNCQJESYDWCKOG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined towards human gonadotropin-releasing hormone receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 506.55, ALogP 3.58, HBA 7, HBD 0, PSA 69.36, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1
InChIKey: JHHZKKVMHFMOCZ-SIKLNZKXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.57, ALogP 4.04, HBA 5, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-NGQXOGPYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Binding affinity towards mouse Prostanoid EP1 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-CHCORRSHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: cAMP Assay: 1. Seed cells on an EP2 or EP4 STEP plate at a density of 40,000-80,000 cells/well in 200 uL of reduced serum medium containing 0.5% FBS. Place the plate in a 37° C. incubator with 5% CO2 and incubate overnight. 2. After 16-18 hours of incubation, aspirate the culture media from each well. 3. Add 200 ul of culture medium containing 500 uM IBMX (an inhibitor of cAMP phosphodiesterase) and different concentration of test compounds to the assigned wells. For each test compound, at least 8 concentrations starting at highest 10 M and lowest 0.01 pM were tested. In addition each concentration had triplicates. A PGE2 curve (concentrations from lowest to highest, 0 pM, 0.384 pM, 1.92 pM, 9.6 pM, 48 pM, 240 pM, 1200 pM, and 6000 pM) was always run in parallel with test compounds. 4. Incubate the cells in a cell culture incubator for 30 minutes. 5. Centrifuge the plate at 1,000x rpm for 10 minutes. 6. Aspirate the supernatant.
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(F)c(Br)c1
InChIKey: CTSASDGCROCFDK-DZPAJJIOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.31, ALogP 2.73, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: SVRKNEXEKCRGPU-ZNKHKNALSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of Human Rhinovirus 14 (HRV14) Protease 3C
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 400.43, ALogP 1.56, HBA 6, HBD 2, PSA 102.96, QED 0.51
Compound (SMILES): c1cncc(C2N[C@H](Cc3c[nH]c4ccccc34)CS2)c1
InChIKey: JKECKRKBTIXWTM-XPCCGILXSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 295.41, ALogP 3.51, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PRTBWEHHMHBKER-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.72, ALogP 7.97, HBA 6, HBD 2, PSA 68.06, QED 0.19
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(F)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(F)ccc21
InChIKey: YPMYGRXQSAAYHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.7, ALogP 8.25, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(Br)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(Br)ccc21
InChIKey: GCAJVGAKBPOEBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 720.51, ALogP 9.5, HBA 6, HBD 2, PSA 68.06, QED 0.16
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3cc(OC)ccc3n1C)n2C
InChIKey: ACEXKVMSZJJLTI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation activity of the epidermal growth factor receptor (EGFR) tyrosine kinase from human A-431 carcinoma cell-shed membrane vesicles
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): Cc1cc(NC(=O)C2C(=O)N3CCSc4cccc2c43)sn1
InChIKey: FHWWOXHVYITNFB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.42, ALogP 2.63, HBA 5, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1c(OCc2nnnn2-c2ccccc2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: DWXRAOKZHBKRNI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.44, ALogP 2.49, HBA 9, HBD 0, PSA 95.51, QED 0.49
Compound (SMILES): Cc1c(OCc2nnnn2C)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: WKHJCZQBEDUUQZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.37, ALogP 1.04, HBA 9, HBD 0, PSA 95.51, QED 0.68
Compound (SMILES): Cc1c(OCc2nnnn2C(C)(C)C)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: JXRNUMOWILAWRS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.45, ALogP 2.26, HBA 9, HBD 0, PSA 95.51, QED 0.66
Compound (SMILES): Cc1c(OCc2nnnn2C2CCCCC2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: XLHMEHJJNRTJMA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 425.49, ALogP 3.01, HBA 9, HBD 0, PSA 95.51, QED 0.62
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 91999.7 nM (pChEMBL 4.039999961853027)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1cnc(NC(=O)C2C(=O)N3CCCc4cc(F)cc2c43)s1
InChIKey: MRKCGIILFYOCRR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase pathway in rat basophilic leukemia (RBL-1) cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.37, ALogP 2.61, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: NGKZRYQYMHFGRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for its ability to displace [3H]8-OH-DPAT from serotonin 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.54, ALogP 2.92, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1
InChIKey: LJTUEPAYANVFLM-LITSAYRRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.69, ALogP 5.62, HBA 6, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): O=C1N(Cc2cccc(-c3cn[nH]c3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cn[nH]c2)c1
InChIKey: USPVZNGEOQQYLK-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 638.77, ALogP 5.85, HBA 5, HBD 4, PSA 121.37, QED 0.15
Compound (SMILES): O=C(NCCN1CCOCC1)c1cccc(CN2C(=O)N(Cc3cccc(-c4cc[nH]n4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: IOMNHKSPZZFZEP-BHTPUMDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 728.89, ALogP 4.52, HBA 7, HBD 4, PSA 134.26, QED 0.14
Compound (SMILES): O=C1N(Cc2ccc(O)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: WZSNGBIAZKDCIX-WDKGQIBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 588.71, ALogP 5.16, HBA 5, HBD 4, PSA 112.92, QED 0.19
Compound (SMILES): CCN(C)C(=O)Oc1nsnc1-c1c(Cl)cccc1Cl
InChIKey: VCJNZEYWGDFOEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory effect on HIV-1 RT activity using template primer,poly (rA)-oligo (dT)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 332.21, ALogP 3.96, HBA 5, HBD 0, PSA 55.32, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(OC)cc2)N2CCN(CC(O)COc3c(C)cccc3C)CC2)cc1
InChIKey: IEVVYPISJHIIEY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 547.7, ALogP 3.74, HBA 7, HBD 2, PSA 83.5, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(C(F)(F)F)cc2)N2CCN(CC(O)COc3ccc(OC)cc3)CC2)cc1
InChIKey: DZUGSBICBIZJLT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 587.64, ALogP 4.14, HBA 7, HBD 2, PSA 83.5, QED 0.33
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(S(=O)(=O)O)c(O)cc32)c2cc(O)c(S(=O)(=O)O)cc21
InChIKey: KCRHWRGGABYXEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro against strand -transfer (ST) activity in the presence of Mg2+ as the cationic cofactor
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 468.55, ALogP 3.24, HBA 6, HBD 4, PSA 149.2, QED 0.49
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(N)c(O)cc32)c2cc(O)c(N)cc21.Cl.Cl
InChIKey: GAFQXGOCDVIDEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro against strand -transfer (ST) activity in the presence of Mg2+ as the cationic cofactor
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 338.45, ALogP 3.91, HBA 4, HBD 4, PSA 92.5, QED 0.43
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
InChIKey: MZGMCXXLXLYTCQ-KJNQLLBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 596.79, ALogP 1.1, HBA 7, HBD 5, PSA 157.3, QED 0.2
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: CDGWOGZDSHKEGK-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 587.8, ALogP 4.41, HBA 6, HBD 5, PSA 136.99, QED 0.19
Compound (SMILES): CC(C)C[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: VSWMKFWTWGIJGV-XZOQPEGZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.65, ALogP 4.24, HBA 4, HBD 4, PSA 95.5, QED 0.38
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@@H](S)CO)CCCC1
InChIKey: IPKPCECYBQKZCG-PMACEKPBSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.56, ALogP 2.19, HBA 5, HBD 5, PSA 115.73, QED 0.37
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1
InChIKey: QKGFTDAISIBIBV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.64, ALogP 3.49, HBA 3, HBD 4, PSA 99.2, QED 0.34
Compound (SMILES): CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiroperidol
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LJHSZEIWFDSULF-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 520.59, ALogP 3.87, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): O=S(=O)(NCC(c1ccc(C(F)(F)F)cc1)N1CCN(CC(O)COc2ccc(F)cc2)CC1)c1ccccc1Cl
InChIKey: DFSRXCJDESMUAU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 616.08, ALogP 4.58, HBA 6, HBD 2, PSA 82.11, QED 0.31
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC(c2ccccc2)N2CCN(CC(O)COc3ccc(Br)cc3)CC2)c1
InChIKey: PMSAMVJYHNSFSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Predictive competitive inhibition of cytochrome P450 2D6 was determined in silico
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 634.59, ALogP 3.54, HBA 8, HBD 2, PSA 100.57, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)C(=O)N2C
InChIKey: HENVEYFKOOGIOO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 219.2, ALogP 0.63, HBA 4, HBD 0, PSA 63.68, QED 0.51
Compound (SMILES): CN1C(=O)C(=O)c2cc(C#N)ccc21
InChIKey: RZUCBLRAZSRUFM-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 186.17, ALogP 0.72, HBA 3, HBD 0, PSA 61.17, QED 0.56
Compound (SMILES): COCCN(C)S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: FEPHVOCFAAXLPB-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 298.32, ALogP 0.09, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1
InChIKey: SDVKJBGCPITDJN-UGKGYDQZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 456.56, ALogP 3.75, HBA 6, HBD 2, PSA 95.94, QED 0.69
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCC2CCNCC2)cc1
InChIKey: NVIZWIWXLJHTMX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 317.47, ALogP 4.61, HBA 3, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(=O)[C@H]1Sc1ccccc1
InChIKey: SDVKJBGCPITDJN-SIKLNZKXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.56, ALogP 3.75, HBA 6, HBD 2, PSA 95.94, QED 0.69
Compound (SMILES): COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: CRSFLLTWRCYNNX-QBNNUVSCSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 370.31, ALogP -1.31, HBA 10, HBD 5, PSA 159.05, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DHZSRYYUAYXLLX-OXJNMPFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.48, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): N#CC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: GOVWCMLTQFJSCR-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.48, ALogP 1.43, HBA 6, HBD 1, PSA 99.66, QED 0.51
Compound (SMILES): Clc1ccc([C@@]2(Cn3ccnc3)OC[C@H](CNCc3c[nH]c4ccccc34)O2)c(Cl)c1
InChIKey: XNSCYBXSJKRHAW-MBSDFSHPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at Leutinizing releasing hormone receptor in rat pituitary using [125I]leuprolide as radioligand
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.36, ALogP 4.73, HBA 5, HBD 2, PSA 64.1, QED 0.42
Compound (SMILES): Cc1c(OCc2ccccn2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: SHVXZNHKNBYMCJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 352.39, ALogP 2.91, HBA 6, HBD 0, PSA 64.8, QED 0.72
Compound (SMILES): Cc1c(OCc2ccc3ccccc3c2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: DPKBRSZJTNFFSH-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 401.46, ALogP 4.67, HBA 5, HBD 0, PSA 51.91, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)N(O)C=O)C3=O)cc2)c2ccccc2n1
InChIKey: QTGLVPVEYPPUEP-LAUBAEHRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.48, ALogP 3.71, HBA 5, HBD 1, PSA 82.97, QED 0.36
Compound (SMILES): CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-QGZVFWFLSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): COc1cc(C)ccc1C(=O)N(C)c1ccc(NC(=N)N)cc1
InChIKey: QNUJARAPQIXFAE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase-type plasminogen activator (microPa)
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 312.37, ALogP 2.59, HBA 3, HBD 3, PSA 91.44, QED 0.6
Compound (SMILES): O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NEWBNFQOFWWYHJ-ZMCLOISQSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.56, ALogP 2.41, HBA 6, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CCCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FIQXCPHRXZECRQ-OOGOAWJDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 3.33, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: KJYVNWVFKLGDSQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for the rat cortical Histamine H3 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 317.47, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): c1ccc(CN2CCC3(CCCc4ccccc43)CC2)nc1
InChIKey: HWAJQCQGHPYXND-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity against sigma receptor by using [3H]-DTG ([3H]-6) as radioligand in guinea pig cerebellum.
Measurement: IC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 292.43, ALogP 3.95, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC(=O)[C@@H]1Sc1ccccc1
InChIKey: LJTUEPAYANVFLM-WNJJXGMVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV-1 protease
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.69, ALogP 5.62, HBA 6, HBD 1, PSA 84.94, QED 0.38
Compound (SMILES): COc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: UFVYMWZFQCQLEP-KNBXEBOLSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP1 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](C)N)CC2)cc1
InChIKey: CGDJUGZQGOTFLF-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 389.54, ALogP 2.71, HBA 5, HBD 1, PSA 75.87, QED 0.47
Compound (SMILES): CC(=O)N1C(c2cccnc2)SC[C@H]1C(=O)c1c[nH]c2ccccc12
InChIKey: NXJGZRBSYANVNT-KKFHFHRHSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 17750 nM (pChEMBL 4.75)
Descriptors: MW 351.43, ALogP 3.41, HBA 4, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): CC(C)(C)[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SYSBZXCPPMQIMC-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.55, ALogP 2.57, HBA 5, HBD 1, PSA 75.87, QED 0.54
Compound (SMILES): CC(C)(C)OC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: GYCWHNUGCXMJDF-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor of rat cortical membranes.
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 431.58, ALogP 2.33, HBA 6, HBD 1, PSA 85.1, QED 0.45
Compound (SMILES): CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H](O)[C@@H](O)NC(=O)C2CN(C[C@@H]2O)C(=O)[C@H]([C@H](O)CCNC(=O)[C@@H](N)CN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)C2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: YACAGLUUPAACRO-OAGASEJOSA-N
Target: 1,3-beta-glucan synthase (SINGLE PROTEIN), Candida glabrata
UniProt: F5BCZ9
Assay: Inhibition of 1,3-beta-glucan synthase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1137.34
Compound (SMILES): COC(=O)COc1ccc2c(=O)cc(N3CCOCC3)oc2c1C
InChIKey: JPIQEQXKMSESLD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.34, ALogP 1.49, HBA 7, HBD 0, PSA 78.21, QED 0.78
Compound (SMILES): Cc1c(OCc2cccnc2)ccc2c(=O)cc(N3CCOCC3)oc12
InChIKey: WBJPDBZCJJMXDF-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: In vitro inhibitory activity against ADP-induced human platelet aggregation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.39, ALogP 2.91, HBA 6, HBD 0, PSA 64.8, QED 0.72
Compound (SMILES): CC(C)(S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: PJLGFANHDUKQKS-FQEVSTJZSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 454.59, ALogP 3.6, HBA 4, HBD 4, PSA 95.5, QED 0.46
Compound (SMILES): CSCC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1
InChIKey: VBTCEOFCVYGVOQ-VXKWHMMOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of human Endothelin converting Enzyme-1 activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.69, ALogP 3.95, HBA 5, HBD 4, PSA 95.5, QED 0.35
Compound (SMILES): CCC(=O)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)CC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: QHMOOLGACYFYIQ-HVYOWVPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease, measured by assaying the cleavage of a fluorescent peptide substrate using HPLC
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 618.77, ALogP 6.25, HBA 5, HBD 2, PSA 98.15, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: HNTZMAZMLBUPRZ-VXNXHJTFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Displacement of specific binding of [3H]SP to tachykinin receptor 1 from the isolated guinea pig tracheal strips
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 607.66, ALogP 1.68, HBA 8, HBD 5, PSA 198.92, QED 0.17