lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc(OC)c1OC
InChIKey: DTBDBKHBMOFRPV-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.4, ALogP 2.86, HBA 7, HBD 1, PSA 97.66, QED 0.62
Compound (SMILES): C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-UHFFFAOYSA-O
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: In vitro Binding affinity towards alpha-7 nAChR was determined
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): CC/C=C/C/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: NGUNKFRQCRSBAO-HGLTYHETSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.55, ALogP 4.85, HBA 6, HBD 2, PSA 93.06, QED 0.16
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: NCMNJXNVVSULPR-RISUCRHXSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 422.56, ALogP 5.07, HBA 6, HBD 2, PSA 93.06, QED 0.15
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCC3CCCCC3)cc12
InChIKey: OLAXNDRKNPEFSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.47, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.69
Compound (SMILES): CC(=O)c1ccc2[nH]cc(CCN)c2c1
InChIKey: RAUGYAOLAMRLLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 202.26, ALogP 1.87, HBA 2, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(OC)c1O
InChIKey: PCMORTLOPMLEFB-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 after 5 mins by spectrophotometric analysis
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 224.21, ALogP 1.51, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(Br)cc2)c1
InChIKey: IGBLRENREYUMCH-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 498.58
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)C1CC1
InChIKey: IYQDIWRBEQWANY-NTEUORMPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor determined as pA2 in guinea pig atria
Measurement: Kd = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 228.34, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CCCc1c(C(=O)SCC)c(C)nc(-c2ccccc2)c1C(=O)OCC
InChIKey: COIYLGMUGWDDPB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 371.5, ALogP 5.08, HBA 5, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): Cc1nc(-c2nc(C(F)(F)F)cn2-c2ccc(S(=O)(=O)N(C)C)cc2)co1
InChIKey: JXHNAXDUCHWJFA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 400.38, ALogP 3.1, HBA 6, HBD 0, PSA 81.23, QED 0.67
Compound (SMILES): CCC#CC1(C(F)(F)F)OC(=O)Nc2cccc(F)c21
InChIKey: ONRIKESGIHQCDK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 287.21, ALogP 3.56, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CCCC#CC1(C(F)(F)F)OC(=O)Nc2cccc(F)c21
InChIKey: BRHWWFTUZNKUAE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 301.24, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 208.21, ALogP 1.8, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3Cl)CCC2)cc1
InChIKey: KSFMAASFLCWROX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.3, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CCC2)cc1
InChIKey: SZHKSRZKPUOAGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.4, ALogP 5.2, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccc(C#N)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: NGENEEIMKUIFLY-ZXTYARETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 624.74, ALogP 2.24, HBA 9, HBD 5, PSA 182.12, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: KCTJDUZFKDMLEI-MBKURTIGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 617.72, ALogP 2.51, HBA 8, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCCO)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: GLCKXJLCYIJMRB-UPRLRBBYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to displace endothelin ([125I]ET1) from human Endothelin A receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 506.55, ALogP 4.56, HBA 7, HBD 2, PSA 103.68, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1CCC3
InChIKey: YCJQPXOFHDMQBR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of human Cyclin E-cyclin-dependent kinase 2
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 433.39, ALogP 5.28, HBA 3, HBD 2, PSA 66.89, QED 0.33
Compound (SMILES): CC(C)C#CC1(C(F)(F)F)OC(=O)Nc2cccc(F)c21
InChIKey: OFYWIXLPRJFUNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 301.24, ALogP 3.8, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): O=C1Nc2cccc(F)c2C(C#CC2CC2)(C(F)(F)F)O1
InChIKey: PQKFTGAJMHDMRH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 299.22, ALogP 3.56, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIKey: RAUHMMADXJJVRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested for inhibition against Prostaglandin G/H synthase 1
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 328.43, ALogP 4.19, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): Oc1cc2c(cc1Cl)CCN1CCc3ccccc3C21
InChIKey: DHNFZLUQSVLKHW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 285.77, ALogP 3.55, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)OCC1(CO)CCC(=O)O1
InChIKey: PEAIWKSTMMPPID-MDZDMXLPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 410.6, ALogP 5.64, HBA 5, HBD 1, PSA 72.83, QED 0.18
Compound (SMILES): Fc1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1F
InChIKey: IPOWGBIGVUKGCJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.53, ALogP 5.62, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): O=C(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=C(O)O[C@H](CO)C1=O
InChIKey: DYIOAVKTELQTJB-SCSAIBSYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 620.21, ALogP 4.66, HBA 6, HBD 2, PSA 93.06, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: PSBVJEZYGLUIGK-MRXNPFEDSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 370.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.26
Compound (SMILES): O=C(NNC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: OJCDNDVAJJIWRW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.05, ALogP 3.29, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: OJAMPDAOOKZKKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.15, ALogP 3.07, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1
InChIKey: WEXGHQDVDVWOIU-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 370.39, ALogP 1.2, HBA 8, HBD 1, PSA 127.13, QED 0.69
Compound (SMILES): N#Cc1ccc(N(Cc2cccc(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: JMRUCVUWADOSJK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of [1-beta-3H]-androstenedione binding to Cytochrome P450 19A1 of JEG-3 human placental carcinoma cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 370.39, ALogP 1.2, HBA 8, HBD 1, PSA 127.13, QED 0.69
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CC(C)N)c2c1
InChIKey: SKMHBRNQMXVJIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 316.49, ALogP 5.19, HBA 2, HBD 2, PSA 51.04, QED 0.56
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: UAXFDRCHYHQMCC-MBKURTIGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 615.73, ALogP 2.08, HBA 9, HBD 6, PSA 178.56, QED 0.16
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1c[nH]c2ccccc12
InChIKey: VUADLQGWANQBFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Partial agonist activity at rat alpha-7 nicotinic acetylcholine receptor expressed in Xenopus oocytes assessed as induction of currents
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 270.33, ALogP 2.42, HBA 3, HBD 1, PSA 45.33, QED 0.85
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CCC(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: GHHGVZYSDDFVCE-MHKFTUFMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 579.74, ALogP 2.22, HBA 8, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): CC(C)C/C=C1/CC([C@H](CO)OC(=O)CC(C)C)OC1=O
InChIKey: VFZQJDFQMKCYGG-IHWDEQFVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 298.38, ALogP 2.22, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): CCOC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIKey: HFQWGEWYWALPSY-SIKLNZKXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated on serine protease thrombin.
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 480.01, ALogP 2.8, HBA 6, HBD 2, PSA 110.96, QED 0.53
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)O)C1CCCCC1
InChIKey: CJKKHYGCZDXTCF-FXAWDEMLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated on serine protease thrombin.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.95, ALogP 2.32, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1O)C1CCCCC1
InChIKey: MBORQLOGQVKOJY-FUHWJXTLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated on serine protease thrombin.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 393.92, ALogP 2.56, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): Ic1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: ZKCCJVNFEIZVCL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 559.45, ALogP 5.95, HBA 6, HBD 0, PSA 50.97, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(N(CCCN3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)cc1
InChIKey: VPIFGZCCKAGIEH-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against thrombin receptor, inhibition of secreted radiolabeled [3H]5-HT from washed human platelets stimulated by 3 uM thrombin receptor activating peptide (TRAP)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 511.64, ALogP 4.75, HBA 8, HBD 0, PSA 85.11, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C1CCC(F)CC1
InChIKey: OWPMVKFHIJZSQU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 335.44, ALogP 4.32, HBA 3, HBD 0, PSA 39.07, QED 0.84
Compound (SMILES): CCCCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: SZUBTYYIBKTOTJ-GFCCVEGCSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30306
Assay: Inhibitory activity against cell division cycle 25B
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 314.38, ALogP 2.4, HBA 6, HBD 2, PSA 93.06, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)C1=C(O)O[C@H](CO)C1=O
InChIKey: DZFPYCLZRWSBHW-MRXNPFEDSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory activity against vaccinia VH1-related phosphatase (VHR)
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 369.5, ALogP 3.53, HBA 5, HBD 3, PSA 95.86, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: MVONVWIWPFDXKI-XJJOYFJPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Competitive binding affinity against Growth factor receptor bound protein 2 was assessed using SHC(pTyr-317) phospopeptide in biacore surface plasmon resonance (SPR) method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1062.21
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: OVBRGKZTKQSNRM-SRKGPBQKSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Competitive binding affinity against Growth factor receptor bound protein 2 was assessed using SHC(pTyr-317) phospopeptide in biacore surface plasmon resonance (SPR) method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1078.21
Compound (SMILES): C[C@@]12CCCC[C@]13O[C@@H]3C(=O)C(C(=O)Nc1ccccc1)C2
InChIKey: JBJKNCZXAMDBFM-OEXZSPPWSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.37, ALogP 2.93, HBA 3, HBD 1, PSA 58.7, QED 0.67
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2C(F)(F)F)c1
InChIKey: KBFXCEYBHSRHPF-XYOKQWHBSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 487.68
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2OC)c1
InChIKey: QESZUJHFKAOSPJ-UKTHLTGXSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.71
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccc(C)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: PYHKJCAASPLTGO-ZXTYARETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 613.76, ALogP 2.68, HBA 8, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): CCSCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1C
InChIKey: RRQGVOOANPFLIX-SQFISAMPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 505.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.42, ALogP 3.08, HBA 6, HBD 1, PSA 68.12, QED 0.46
Compound (SMILES): CCCCCCCCC(=O)O[C@@H](CO)C1C/C(=C/CC(C)C)C(=O)O1
InChIKey: YYMSDXPLLQKGIC-OCXXSWJASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.49, ALogP 3.93, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): CCCCCCCC/C=C1/CC([C@H](CO)OC(=O)CC(C)C)OC1=O
InChIKey: JRWOBMZCPLANAH-LDPXQIECSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 565 nM (pChEMBL 6.25)
Descriptors: MW 354.49, ALogP 3.93, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCNC2CCCc3c(OC)cccc32)CC1
InChIKey: FVDGLILSFMGSJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity measured on serotonin 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand.
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.55, ALogP 3.49, HBA 5, HBD 1, PSA 36.97, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)C2C[C@]3(C)CCCC[C@@]3(O)[C@@H](Cl)C2=O)cc1
InChIKey: WDFPQQOSYBAYFX-YBIHNIGNSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 365.86, ALogP 3.14, HBA 4, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)C[S+]([O-])C[C@H](C(N)=O)NC(=O)CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)C2(CCCCC2)NC(=O)[C@H](Cc2ccc(O)c(N)c2)NC1=O
InChIKey: OVBRGKZTKQSNRM-JTRKXDDTSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Competitive binding affinity against Growth factor receptor bound protein 2 was assessed using SHC(pTyr-317) phospopeptide in biacore surface plasmon resonance (SPR) method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1078.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(C(C)(C)C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: RJVIUDPSQFFUFS-OBJZOYJSSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 908.94
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(O)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: KVKFNRODEGEMQZ-XHEPKHHKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 868.83
Compound (SMILES): COc1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: RMVRFXPWQGESLH-NGLJXFLDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 882.86
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2C)c1
InChIKey: FKBDGRRASNDNAV-UKTHLTGXSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.71
Compound (SMILES): O=C(OC1CN2CCC1CC2)n1ccc2ccccc21
InChIKey: ATJCEXDPRCAAOP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: In vitro Binding affinity towards alpha-7 nAChR was determined
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 270.33, ALogP 2.72, HBA 4, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccc(C(F)(F)F)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: IEQBJBDFAGCOJA-MBKURTIGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 667.73, ALogP 3.39, HBA 8, HBD 5, PSA 158.33, QED 0.18
Compound (SMILES): C[C@]12CCCC[C@]1(O)[C@H](Cl)C(=O)C(C(N)=O)C2
InChIKey: XYIXITXUJORHQI-WGKATETLSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 259.73, ALogP 0.98, HBA 3, HBD 2, PSA 80.39, QED 0.54
Compound (SMILES): C[C@@]12CCCC[C@@]1(O)[C@@H](Cl)C(=O)C(C(N)=O)C2
InChIKey: XYIXITXUJORHQI-XELWSDKPSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 259.73, ALogP 0.98, HBA 3, HBD 2, PSA 80.39, QED 0.54
Compound (SMILES): C[C@@]12CCCC[C@]13O[C@@H]3C(=O)C(C(N)=O)C2
InChIKey: PUAORVVHUAGFLB-XQZBVEIVSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 223.27, ALogP 0.78, HBA 3, HBD 1, PSA 72.69, QED 0.53
Compound (SMILES): CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
InChIKey: FKWYXAHMWIBZLY-XYLWZMBHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 753.9, ALogP 3.24, HBA 9, HBD 6, PSA 205.08, QED 0.08
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCSC)C1C
InChIKey: VITGEYPWEUOGJP-QBFSEMIESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 603.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.39, ALogP 2.69, HBA 6, HBD 1, PSA 68.12, QED 0.48
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCSC)C1C
InChIKey: SPRKGZFWCDZOIG-OWBHPGMISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 1045 nM (pChEMBL 5.980000019073486)
Descriptors: MW 313.42, ALogP 3.08, HBA 6, HBD 1, PSA 68.12, QED 0.46
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCSC)C1C
InChIKey: PGCIRNRAFNOEHF-SQFISAMPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 4408 nM (pChEMBL 5.360000133514404)
Descriptors: MW 343.45, ALogP 2.71, HBA 7, HBD 1, PSA 77.35, QED 0.41
Compound (SMILES): COCCOC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)C(NC(=O)OCCOC)C(C)C)C(C)C
InChIKey: XEBVQLCYEMXQLM-XVZTZXKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 693.88, ALogP 2.78, HBA 10, HBD 5, PSA 176.79, QED 0.1
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: YBLRHBAFJNOOGX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.79, ALogP 2.44, HBA 5, HBD 2, PSA 85.89, QED 0.8
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccc2)CC1
InChIKey: JGCUFOXBUYJGBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.53, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1)C1CCCCC1
InChIKey: CYHYPLXEPSDDAV-LADGPHEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated on serine protease thrombin.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 491.08, ALogP 3.35, HBA 4, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCN(C)C(=O)C2CCCc3c(OC)cccc32)CC1
InChIKey: ZHOHSCVJNOKADU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 437.58, ALogP 3.4, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(C2CCCCC2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: BIOAIESFQROFGZ-GQDBRDKRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 934.98
Compound (SMILES): CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: WPOOMCSSVQWZRO-RCXOJNRVSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 776.74
Compound (SMILES): CC(C)CCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: JZVSRWWEEWIYSH-OZILHEDHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 832.85
Compound (SMILES): Nc1cc(N)c2cc(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2c1
InChIKey: NCGBAWNVRQOZIT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Tested for inhibition against dihydro folate reductase in Pigeon liver
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.48, ALogP 2.84, HBA 5, HBD 5, PSA 155.74, QED 0.32
Compound (SMILES): Nc1ccccc1C(=O)NNC(=O)c1ccccc1N
InChIKey: SPFZLGKZSROIJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by 3'-processing method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 0.93, HBA 4, HBD 4, PSA 110.24, QED 0.48
Compound (SMILES): C[C@]12CCCC[C@@]13O[C@H]3C(=O)C(C(N)=O)C2
InChIKey: PUAORVVHUAGFLB-GPOGMSKHSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 223.27, ALogP 0.78, HBA 3, HBD 1, PSA 72.69, QED 0.53
Compound (SMILES): COc1cccc2c1CCCC2C(=O)N(C)CCN1CCN(c2ccccc2)CC1
InChIKey: PAWFPAAEGFXNSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.56, ALogP 3.4, HBA 4, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)C2CCCc3c(OC)cccc32)CC1
InChIKey: LTLCYGQKNCSZNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.58, ALogP 3.45, HBA 5, HBD 1, PSA 54.04, QED 0.64
Compound (SMILES): COc1cccc2c1CCCC2C(=O)NCCCN1CCN(c2ccccc2)CC1
InChIKey: GQMJKOKDIZUSHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 407.56, ALogP 3.44, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): COc1cc(C(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
InChIKey: SPHNUJSORLUECQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.23, ALogP 3.09, HBA 5, HBD 2, PSA 85.89, QED 0.76
Compound (SMILES): CCCc1nc2ccc(NC(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHNCSULBJRZIGK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 537.62, ALogP 5.45, HBA 8, HBD 2, PSA 127.68, QED 0.26
Compound (SMILES): CCCc1nc2ccc(N(Cc3ccccc3)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BLKGBLIWUFMXLD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 627.75, ALogP 7.04, HBA 8, HBD 1, PSA 118.89, QED 0.16
Compound (SMILES): CC(C)C/C=C1/CC(CO)(COC(=O)CC(C)C)OC1=O
InChIKey: YBCSXSWXPQXLEX-MLPAPPSSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 298.38, ALogP 2.23, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1
InChIKey: QTRLBFOGRYRBHO-NZQKXSOJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated on serine protease thrombin.
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 491.03, ALogP 2.51, HBA 5, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): Clc1cccc2nc3c(c(NCc4cccs4)c12)CCCCC3
InChIKey: AEVKUCQAIHQSCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.9, ALogP 5.83, HBA 3, HBD 1, PSA 24.92, QED 0.61
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: FMTOEJTZGHGOKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.04, ALogP 4.38, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CCCCCCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: FQJZFNOUGGWXCS-UNHDOIQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 493.74, ALogP 6.24, HBA 4, HBD 0, PSA 36.02, QED 0.33
Compound (SMILES): CCCCCCC/C=C/CCCCCCC/C=C1/CC(CO)(COC(C)=O)OC1=O
InChIKey: CGIGTNVGWFHFHV-NLITWQQWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.61, ALogP 5.8, HBA 5, HBD 1, PSA 72.83, QED 0.14
Compound (SMILES): CCCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: FBVSRUYOLUVMLV-AQTBWJFISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 368.51, ALogP 4.32, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1ccccc1F
InChIKey: YHTGZECLQXBTHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.24, ALogP 2.04, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): O=C(NNC(=O)c1ccccc1Br)c1ccccc1Br
InChIKey: WYAPRDHCKLQNRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.05, ALogP 3.29, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCCCl
InChIKey: VJDLAHQZBJUDDX-RCXJIHSJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.1, ALogP 3.94, HBA 7, HBD 1, PSA 105.61, QED 0.36
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]c3c(c2c1)CC(N)CC3
InChIKey: DKSYNNFBOMLVEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 328.5, ALogP 5.11, HBA 2, HBD 2, PSA 51.04, QED 0.63
Compound (SMILES): O=C(O)C(CS)Cc1ccc2ccccc2c1
InChIKey: DTGOMEJKRLLWSG-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 246.33, ALogP 3.01, HBA 2, HBD 2, PSA 37.3, QED 0.81
Compound (SMILES): CCCCCCC1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)SCCCS1
InChIKey: SHDDOFYLDUCUGX-NHCUHLMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against rat brain Cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 446.72, ALogP 8, HBA 4, HBD 1, PSA 29.46, QED 0.35
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(-c2ccccc2)c1
InChIKey: OEMPMQMUBMCYOI-GZTJUZNOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.37, ALogP 3.32, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): Cc1nc2cccc(Cl)c2c(N)c1CNC1(C(F)(F)F)CCC(=O)O1
InChIKey: DPOLCLTVYZSWIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 373.76, ALogP 3.46, HBA 5, HBD 2, PSA 77.24, QED 0.81
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: VOSIOPUBJWPQLP-XUJYPJAKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 605.78, ALogP 2.75, HBA 8, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1cccs1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: HVIGCSXDFGCOEP-MHKFTUFMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 605.76, ALogP 2.43, HBA 9, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccc(OC)c(OC)c1OC)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: MAQZVSKFLAUFLO-YWZFKTTNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 689.81, ALogP 2.4, HBA 11, HBD 5, PSA 186.02, QED 0.14
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(-c5cccc(C(F)(F)F)c5)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: ZCVHKZFFSQOZHU-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV -1 Protease
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 705.78, ALogP 7.21, HBA 5, HBD 4, PSA 118.71, QED 0.12
Compound (SMILES): Nc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(-c5cc[nH]n5)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: HRXLCWSIQGZEGT-IHIHPJAWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV -1 Protease
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 627.75, ALogP 4.92, HBA 6, HBD 5, PSA 147.39, QED 0.14
Compound (SMILES): COC(=O)CC[C@@H]1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
InChIKey: DPCWHZBPEGAYOV-INIZCTEOSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against rat benzodiazepine (BZD) receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 374.8, ALogP 3.59, HBA 4, HBD 1, PSA 67.76, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)s1
InChIKey: CMAXXISYQHVGOB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human Prostaglandin G/H synthase 2
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 387.41, ALogP 3.58, HBA 5, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCOC
InChIKey: QBRVNHPTUVFDIT-RCXJIHSJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 548.66, ALogP 2.95, HBA 8, HBD 1, PSA 114.84, QED 0.4
Compound (SMILES): CCCCCCCCCCc1ccc2[nH]c3c(c2c1)CC(N)CC3
InChIKey: JEZSSVAKGGIWRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 326.53, ALogP 5.67, HBA 1, HBD 2, PSA 41.81, QED 0.57
Compound (SMILES): COc1ccc(-c2[nH]nc3ccc(CN4C(=O)N(Cc5cccc(N)c5)[C@H](Cc5ccccc5)[C@H](O)[C@@H](O)[C@H]4Cc4ccccc4)cc23)cc1
InChIKey: FZPJTHVATYWFGZ-QQGWDPLKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV -1 Protease
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 667.81, ALogP 6.2, HBA 6, HBD 4, PSA 127.94, QED 0.13
Compound (SMILES): O=C(O)C(CS)Cc1cc(F)c(F)c(F)c1
InChIKey: JPCNXELPHBUJKF-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 250.24, ALogP 2.28, HBA 2, HBD 2, PSA 37.3, QED 0.64
Compound (SMILES): O=C(O)C(CS)Cc1ccc(F)c(F)c1
InChIKey: CNIZWIVYXHOTIG-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 232.25, ALogP 2.14, HBA 2, HBD 2, PSA 37.3, QED 0.78
Compound (SMILES): O=C(O)C(CS)Cc1cccc2ccccc12
InChIKey: PMSBXRREYWJGBP-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Binding affinity against carboxypeptidase A using hippurylphenylalanine as substrate
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 246.33, ALogP 3.01, HBA 2, HBD 2, PSA 37.3, QED 0.81