lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1Cn2c(=O)[nH]c3cc(N)cc(c32)CN1CC1CC1
InChIKey: SYYQVSNQODQDAN-VIFPVBQESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 60534.09 nM (pChEMBL 4.21999979019165)
Descriptors: MW 272.35, ALogP 1.53, HBA 4, HBD 2, PSA 67.05, QED 0.81
Compound (SMILES): C[C@H]1Cn2c(=O)[nH]c3ccc(N(C)C)c(c32)CN1CC1CC1
InChIKey: RUBAFHGANLAKEX-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6652.73 nM (pChEMBL 5.179999828338623)
Descriptors: MW 300.41, ALogP 2.01, HBA 4, HBD 1, PSA 44.27, QED 0.94
Compound (SMILES): O=C1N(CC#Cc2ccsc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1ccsc1
InChIKey: GHDPUWUDSQNTTR-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 566.75, ALogP 4.89, HBA 5, HBD 2, PSA 64.01, QED 0.33
Compound (SMILES): O=C1N(CC#Cc2cccs2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1cccs1
InChIKey: SRVIFUYRYGYNDJ-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 566.75, ALogP 4.89, HBA 5, HBD 2, PSA 64.01, QED 0.33
Compound (SMILES): O=C1N(CC#Cc2cc3ccccc3cn2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1cc2ccccc2cn1
InChIKey: LXSZLRIBKDKPPY-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 656.79, ALogP 5.87, HBA 5, HBD 2, PSA 89.79, QED 0.22
Compound (SMILES): O=C1N(CC#Cc2cnc3ccccc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#Cc1cnc2ccccc2c1
InChIKey: OHVOOCJICROVFI-GLGKVNTQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 656.79, ALogP 5.87, HBA 5, HBD 2, PSA 89.79, QED 0.22
Compound (SMILES): COCCOCn1cc(C#CCN2C(=O)N(CC#Cc3cnn(COCCOC)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cn1
InChIKey: IEBBBCOCGMVHBE-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 710.83, ALogP 2.41, HBA 11, HBD 2, PSA 136.57, QED 0.13
Compound (SMILES): Cc1ccccc1C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIKey: UGTLALRQEQIXGB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.4, ALogP 4.67, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCN(C(=O)c5ccccc5C)CC4)C[C@H]3C)cc2)cc1
InChIKey: YDGZIYYXJVQUEG-FTJBHMTQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 575.78, ALogP 5.21, HBA 6, HBD 0, PSA 70.16, QED 0.39
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)O)sc1-c1ccccc1
InChIKey: AGFCJQHTXPTLBM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 373.45, ALogP 4.22, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: GQYQVRLKCQSBAG-QKYIWSEVSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: The compound was tested for inhibition of carboxyl protease (pepsin) inhibition
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 613.84, ALogP 2.63, HBA 7, HBD 6, PSA 174.96, QED 0.15
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1sc(-c2ccccc2)cc1C(=O)O
InChIKey: KWYHVHVYBREZJX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.45, ALogP 4.22, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIKey: WSGURAYTCUVDQL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc2ccccc12
InChIKey: RJKGJBPXVHTNJL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 173.17, ALogP 2.75, HBA 2, HBD 0, PSA 43.14, QED 0.49
Compound (SMILES): c1cc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)ccc1C1=NCCN1
InChIKey: DOETVZCFKJCYJV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.41, ALogP 2.53, HBA 4, HBD 3, PSA 64.57, QED 0.69
Compound (SMILES): CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YQYGPGKTNQNXMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 165.15, ALogP 1.8, HBA 3, HBD 0, PSA 60.21, QED 0.38
Compound (SMILES): CCCN(Cc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: OBRFFAUWYCOFJW-USXIJHARSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 375.43, ALogP 0.62, HBA 5, HBD 3, PSA 121.96, QED 0.64
Compound (SMILES): Fc1cc(F)cc(CN2CCN=C2S)c1
InChIKey: MNNGWLVRLSVHIF-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 228.27, ALogP 2.07, HBA 2, HBD 1, PSA 15.6, QED 0.77
Compound (SMILES): O=C1CN(C2CCCC2)C(=O)c2ccccc2S1
InChIKey: RTGJXGFVEKGEKC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 261.35, ALogP 2.7, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: BKXOTORSBCICHR-RPWUZVMVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 605.76, ALogP 4.63, HBA 8, HBD 0, PSA 88.62, QED 0.39
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3sccc3Cl)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: VZFLBFJYJBDSCT-RTWAWAEBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 616.21, ALogP 5.33, HBA 8, HBD 0, PSA 79.39, QED 0.37
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3cccc4c3OCO4)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: HOOSOKYKVZPGIB-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 619.74, ALogP 4.35, HBA 9, HBD 0, PSA 97.85, QED 0.4
Compound (SMILES): N=C(N)c1ccc(/C=C/c2cc3cc(C(=N)N)ccc3o2)cc1
InChIKey: TYBMRLWOUJXHJZ-XVNBXDOJSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.17, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): C(=C/c1cc2ccc(C3=NCCN3)cc2[nH]1)\c1ccc(Oc2ccc(C3=NCCN3)cc2)cc1
InChIKey: KFBKLOLAEPUOEC-UNXLUWIOSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 447.54, ALogP 4.83, HBA 5, HBD 3, PSA 73.8, QED 0.4
Compound (SMILES): Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KWMDHCLJYMVBNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.02, ALogP 1.85, HBA 5, HBD 1, PSA 112.3, QED 0.5
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2OC)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: GXBAHWKJQUCDRB-HGNWYHMCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 750.63
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1Cc2ccc(CN3CCN(C)CC3)n2Cc2ccccc21
InChIKey: SUAPLVPXYIPBOE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 625.77, ALogP 6.37, HBA 6, HBD 1, PSA 70.05, QED 0.23
Compound (SMILES): CN(C)Cc1ccc2n1Cc1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1O)C2
InChIKey: MYYYAVHLMNXDHB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2-receptor expressed in murine fibroblast cell (LV2) membranes
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 556.67, ALogP 6.38, HBA 5, HBD 2, PSA 77.81, QED 0.25
Compound (SMILES): Cc1cccnc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: KGKNJVGFOOYEAC-RPWUZVMVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 590.75, ALogP 4.32, HBA 8, HBD 0, PSA 92.28, QED 0.42
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H]1CC(=O)N(CC(N)=O)C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: BYKKKXQKCFIVJX-SZHCBFCVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1251.84
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)NCC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: VSASRQKNSLFLKY-GPUDSSAWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1316.5
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1O
InChIKey: DOPJTDJKZNWLRB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 154.12, ALogP 0.88, HBA 4, HBD 2, PSA 89.39, QED 0.27
Compound (SMILES): N=C(N)c1cccc(-c2cc3ccc(C(=N)N)cc3[nH]2)c1
InChIKey: HWDXVWOFJNCWDQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): CC(O)[C@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21
InChIKey: VHRKITOGRLSBJD-ALKRTJFJSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined after heating to 100 degrees celsius
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 279.26, ALogP -0.93, HBA 9, HBD 2, PSA 133.22, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)NC(C=O)Cc2ccccc2)cc1
InChIKey: IIUAWCCXDOSKBI-UHFFFAOYSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Compound tested for inhibition of porcine calpain I
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 414.53, ALogP 2.46, HBA 4, HBD 1, PSA 83.55, QED 0.71
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(CC(=O)Nc2nccc3ccccc23)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: NFTNEPNLSGDZGP-XPVGOEDESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 770.66
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccc(SC)cc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: FUSGGZZYKMNDTD-VBVWFVLMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 766.7
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2cccc(SC)c2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: XUNMNTFDHZCKBF-VBVWFVLMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 766.7
Compound (SMILES): CCNC(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: GAUKQFOUBBTFJU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 422.49, ALogP 5.16, HBA 5, HBD 3, PSA 105.49, QED 0.51
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c1
InChIKey: YYKCSSDXCXHPSN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.49, ALogP 5.11, HBA 5, HBD 2, PSA 96.7, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cccc(C(=O)Nc4ccccc4)c3)cc2)no1
InChIKey: UKHZGCUZFKCJMD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 470.53, ALogP 6.66, HBA 5, HBD 3, PSA 105.49, QED 0.29
Compound (SMILES): N=C(N)c1ccc(-c2cc3cc(C(=N)N)ccc3[nH]2)cc1
InChIKey: JUOBNLRIOAUTBJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): N=C(N)c1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: IKKOIDXPCLTTKG-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): C[C@@H]1SC(=O)[C@@]2(C)Cc3ccccc3CN2C1=O
InChIKey: LSFYYMKSZJZJFS-LKFCYVNXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.35, ALogP 1.99, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CC1CSC(=O)CN(C2CC3CCC2C3)C1=O
InChIKey: YNMYWLLFWVJYPI-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 253.37, ALogP 1.91, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CC(=O)N(CC(=O)O)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DYTPLPKWBNQBDJ-SNOJSAPCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1273.44
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CSSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: XXVZIISVRLUSOV-RJGXNYEZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1268.92
Compound (SMILES): CCCCCSc1nsnc1C1=CCN(C)CC1
InChIKey: IJXNFEZWMGRDBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 was determined by measuring its ability to displace [3H]pirenzepine from bovine striatal membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 283.47, ALogP 3.54, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIKey: UDRRUYFFMTVMGM-XWUOBKMESA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 514.71, ALogP 2.48, HBA 6, HBD 5, PSA 145.86, QED 0.24
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: ARXCGKHHJCJYBQ-DSKCGGKLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1251.84
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: YXKPCWWWJNWLLV-RPBOFIJWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 589.76, ALogP 4.93, HBA 7, HBD 0, PSA 79.39, QED 0.4
Compound (SMILES): O=C(O)CC1c2ccccc2-c2ccc(F)cc21
InChIKey: HISRVAKDDGMVRI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against purified rat lens aldose reductase (RLAR)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 242.25, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): Oc1c(F)cc(Cn2c(S)nc3ccccc32)cc1F
InChIKey: GUDYCKJEKDFLDF-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 292.31, ALogP 3.36, HBA 4, HBD 2, PSA 38.05, QED 0.71
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: JTZSUTRATHTTMW-NKILSJRUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 597.84, ALogP 2.26, HBA 6, HBD 6, PSA 165.73, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc2c3c(cccc13)CC2
InChIKey: CUARLQDWYSRQDF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 199.21, ALogP 2.85, HBA 2, HBD 0, PSA 43.14, QED 0.52
Compound (SMILES): CC1SC(=O)[C@@H]2CCCN2C1=O
InChIKey: BWUFFNRDKQQEQQ-GDVGLLTNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 185.25, ALogP 0.64, HBA 3, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): CC1SC(=O)C2N(C1=O)C(C)(C)SC2(C)C
InChIKey: CEZPOFIGLMNQMP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.4, ALogP 2.11, HBA 4, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)c2ccccc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: WQWQMZMABKGGKY-NKJUTINJSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 705.59
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Oc2ccccc2)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: MDURQLAPWDIBKE-OFANPTSISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 721.59
Compound (SMILES): CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2Cl)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C
InChIKey: NJLCPAHJPGDKBY-GZWSCSFWSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity hepatitis C virus NS3 protease.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 755.05
Compound (SMILES): Fc1cc(F)cc(Cn2c(S)nc3ccccc32)c1
InChIKey: VRGMNTIKHQXQNO-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 276.31, ALogP 3.65, HBA 3, HBD 1, PSA 17.82, QED 0.71
Compound (SMILES): O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1
InChIKey: CARJPEPCULYFFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for binding to SH2 domain of p56 lck tyrosine kinase
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 246.2, ALogP 0.33, HBA 4, HBD 3, PSA 128.97, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
InChIKey: ULALSFRIGPMWRS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.17, ALogP 2.66, HBA 4, HBD 0, PSA 86.28, QED 0.57
Compound (SMILES): C(=C/c1cc2cc(C3=NCCN3)ccc2o1)\c1ccc(C2=NCCN2)cc1
InChIKey: JTSGSXZARCBENN-XVNBXDOJSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.43, ALogP 3.3, HBA 5, HBD 2, PSA 61.92, QED 0.75
Compound (SMILES): CCCN(CCc1ccc(OC)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: YXVWZXNBJBBMNW-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.48, ALogP 0.68, HBA 6, HBD 3, PSA 131.19, QED 0.54
Compound (SMILES): CC(=O)SC(C)C(=O)N(CC(=O)O)c1ccc(C)cc1
InChIKey: PHZOHKSHNMTVJK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of the activity of rabbit lung Angiotensin I converting enzyme
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 295.36, ALogP 2.08, HBA 4, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc([C@H](C)N3CCN(C4CCCCC4)C[C@H]3C)cc2)cc1
InChIKey: DZFNPOZRQHNAAX-RTWAWAEBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human cloned Muscarinic acetylcholine receptor M2.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 456.65, ALogP 4.93, HBA 5, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccccc3O)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: UDANGNSIKUQMHX-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 591.73, ALogP 4.33, HBA 8, HBD 1, PSA 99.62, QED 0.45
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: DZOYJXBICDVBKC-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 644.62, ALogP 5.93, HBA 7, HBD 0, PSA 79.39, QED 0.33
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cccc(C(=O)Nc3ccc(N4CCOCC4)cc3)c2)cc1
InChIKey: RTLNWGMDVVIMAK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 606.6, ALogP 7.24, HBA 6, HBD 3, PSA 101.16, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)c2cccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OC)cc3)c2)cn1
InChIKey: HDKGCHWBSLPDFT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 552.51, ALogP 6.81, HBA 6, HBD 3, PSA 110.81, QED 0.22
Compound (SMILES): COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccc(Oc2cccc(C(=O)Nc3ccc(N(C)C)cc3)c2)cc1
InChIKey: YMDNPYLXIXIARW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against human Raf-1 kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 564.56, ALogP 7.47, HBA 5, HBD 3, PSA 91.93, QED 0.21
Compound (SMILES): COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)CCCCc3ccccc3)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: VXQKXTHFVVRBPP-JTSJOTPCSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 582.66, ALogP 6.27, HBA 5, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): N=C(N)c1ccc2[nH]c(/C=C/c3cc4cc(C(=N)N)ccc4o3)cc2c1
InChIKey: MUWJHBWAGRUKSC-ONEGZZNKSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 343.39, ALogP 3.65, HBA 3, HBD 5, PSA 128.67, QED 0.29
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: QWDKOOPUAYUPFJ-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 644.62, ALogP 5.93, HBA 7, HBD 0, PSA 79.39, QED 0.33
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChIKey: HDVGAFBXTXDYIB-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCO)CCc1ccccc1
InChIKey: WZTMLZINVZPVKQ-USXIJHARSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 391.42, ALogP -0.75, HBA 6, HBD 4, PSA 142.19, QED 0.46
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)NCCC(=O)NC(=O)CC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: JJQWVZQORPAIOI-UYHKVULASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1336.9
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: FATJWYJOBYMHIG-RBKNUOTDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1303.92
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)NCCCC[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: YTJIMZCDRGMYMG-UYHKVULASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1265.87
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCCO)CCc1ccccc1
InChIKey: XIPYRFCNRMXIRH-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.45, ALogP -0.36, HBA 6, HBD 4, PSA 142.19, QED 0.44
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCc1ccccc1)C1CC1
InChIKey: QNEUCNRFTPZVRD-CGTJXYLNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 387.44, ALogP 0.42, HBA 5, HBD 3, PSA 121.96, QED 0.62
Compound (SMILES): O=C(NC1CCc2c[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIKey: FUSSUKRVZOTIPU-LVSLPKHJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 540.73, ALogP 3.44, HBA 4, HBD 3, PSA 111.37, QED 0.45
Compound (SMILES): Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: GAPMKPJLXUBNFU-UCPOHXDKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki > 35100 nM (pChEMBL 4.454999923706055)
Descriptors: MW 491.42, ALogP 2.15, HBA 6, HBD 3, PSA 127.23, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)ncc2C1
InChIKey: GYPPIEREXAQSDJ-FCRIIEAOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki > 35100 nM (pChEMBL 4.454999923706055)
Descriptors: MW 591.54, ALogP 3.71, HBA 7, HBD 3, PSA 139.54, QED 0.45
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)N1CCC(N2CCN([C@@H](C)c3ccc(S(=O)(=O)c4ccc5c(c4)OCO5)cc3)[C@H](C)C2)CC1
InChIKey: IHEAXWKBUIKJEB-RPWUZVMVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 632.78, ALogP 4.58, HBA 8, HBD 1, PSA 108.49, QED 0.4
Compound (SMILES): O=C(NC1CCc2n[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIKey: WFOISWYQSFBGNC-MGURPGMTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 541.72, ALogP 2.83, HBA 5, HBD 3, PSA 124.26, QED 0.45
Compound (SMILES): c1cc(-c2cc3ccc(C4=NCCN4)cc3s2)ccc1C1=NCCN1
InChIKey: XEZBSEOSEVYUJO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum toxin BoNT/A light chain by FRET assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 2, PSA 48.78, QED 0.76
Compound (SMILES): CCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
InChIKey: MWFDJWINITVGDL-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.58, ALogP 1.49, HBA 5, HBD 4, PSA 160.34, QED 0.18
Compound (SMILES): CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)NCCC(C)C)C(C)C
InChIKey: HFNUOOUZQYGIIA-CHLMOITFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.74, ALogP 2.51, HBA 5, HBD 5, PSA 136.63, QED 0.2
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCc1ccccc1)CC(N)=O
InChIKey: QMXYIEGAVKPOCQ-IAOVAPTHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus sialidase activity
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 404.42, ALogP -1.26, HBA 6, HBD 4, PSA 165.05, QED 0.42
Compound (SMILES): CC(=C\C(=O)O)/C(=C/c1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)c1cccc(C(=O)O)c1
InChIKey: MSCWLMXCFHMGMN-KGOGZVLYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 468.59, ALogP 7.46, HBA 2, HBD 2, PSA 74.6, QED 0.23
Compound (SMILES): CSc1nccn1CCCc1ccc(O)cc1
InChIKey: FTHPDRBDOHFONJ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory activity was determined against bovine dopamine beta-hydroxylase (DBH)
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 248.35, ALogP 2.94, HBA 4, HBD 1, PSA 38.05, QED 0.83
Compound (SMILES): O=C(O)C(Cc1ccccc1)N(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccc(Cl)cc1Cl
InChIKey: LAJJKGIZTCCOHY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 496.31, ALogP 6.35, HBA 2, HBD 1, PSA 57.61, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIKey: BACMTCNFHNDMIM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 373.45, ALogP 4.22, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(N)=O)c(C)cc1Cl
InChIKey: AVLUOOBKRNWXAE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration for NS5B RNA-dependent RNA polymerase of Hepatitis C virus
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.94, ALogP 4.59, HBA 4, HBD 2, PSA 89.26, QED 0.63
Compound (SMILES): CC(=C\C(=O)O)/C(=C/CCc1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)c1cccc(C(=O)O)c1
InChIKey: LOMRSDJEVKXZJK-CGFMKDAPSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 496.65, ALogP 7.93, HBA 2, HBD 2, PSA 74.6, QED 0.26
Compound (SMILES): CCC(C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)NCCC(C)C)C(C)C
InChIKey: UKUNJMCKBATEQU-MYKLWJCRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 498.71, ALogP 2.12, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): CC(=C\C(N)=O)/C(=C/c1ccc2cc3c(cc2c1)C(C)(C)CCC3(C)C)c1cccc(C(N)=O)c1
InChIKey: MWLTYZJQCIBUFG-KGOGZVLYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 466.63, ALogP 6.26, HBA 2, HBD 2, PSA 86.18, QED 0.26
Compound (SMILES): CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CC(=O)NCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O
InChIKey: VXJVSLJJNJNFAG-ILPTVHDCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Competitive radioligand binding assay, in human HEK293 cells stably transfected with the rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1257.8
Compound (SMILES): Oc1ccc(Cn2ccnc2)cc1
InChIKey: ZEFROCQEWXHIEP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 174.2, ALogP 1.64, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): C[C@H]1CSC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: GWSDRJYGBYCJNK-CABZTGNLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 261.35, ALogP 1.85, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)sc1C(=O)O)Oc1ccc(Cl)cc1
InChIKey: KTPKHNIYXBYFFK-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 373.82, ALogP 5.38, HBA 4, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
InChIKey: YATITYZYEBKANM-FCRIIEAOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against Thrombin
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 564.51, ALogP 4.06, HBA 5, HBD 3, PSA 116.42, QED 0.47
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cc(-c3ccccc3)sc2C(=O)O)c1
InChIKey: FADMNFYVMHVZHQ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 373.45, ALogP 4.22, HBA 4, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl
InChIKey: BGKIECJVXXHLDP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.45, ALogP 3.56, HBA 2, HBD 0, PSA 43.14, QED 0.42
Compound (SMILES): Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChIKey: IJMROTSXJSMTPW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 226.24, ALogP 2.75, HBA 3, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIKey: JYPSLSKJZFPZLL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of HCV NS5B polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.83, ALogP 5.41, HBA 3, HBD 3, PSA 78.43, QED 0.57
Compound (SMILES): CCCCCCCCCCOc1ccc2cc(/C=C(C(/C)=C/C(=O)O)\c3cccc(C(=O)O)c3)ccc2c1
InChIKey: REBGCEBWAGPYAM-MDDTUJLASA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 514.66, ALogP 8.63, HBA 3, HBD 2, PSA 83.83, QED 0.09
Compound (SMILES): Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1ccn2ccnc2c1
InChIKey: UHGIRMQWZFFEEM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 416.49, ALogP 2.17, HBA 7, HBD 2, PSA 93.32, QED 0.46
Compound (SMILES): CC(=C\C(=O)O)/C(=C/c1ccc2cc(OCCCc3ccccc3)ccc2c1)c1cccc(C(=O)O)c1
InChIKey: GYJLCVJCMMTESE-GNZZXEDDSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Compound was measured for the inhibition of human platelet PLA2 (HP-PLA2)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 492.57, ALogP 7.12, HBA 3, HBD 2, PSA 83.83, QED 0.11
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccccc3Cl)CC2)CCN1[C@@H](C)c1ccc(S(=O)(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: MHEOWLCOYSCPSS-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against human muscarinic acetylcholine receptor M2 using [3H]N-methylscopolamine as radioligand
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 610.18, ALogP 5.27, HBA 7, HBD 0, PSA 79.39, QED 0.38
Compound (SMILES): C[C@@H]1CSC(=O)[C@@H]2CCCN2C1=O
InChIKey: JVPVQBQELZYSHH-RQJHMYQMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 199.27, ALogP 0.89, HBA 3, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CC1CSC(=O)C2N(C1=O)C(C)(C)SC2(C)C
InChIKey: XAOYXMFOFWTGGV-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity in rabbit lung
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.42, ALogP 2.35, HBA 4, HBD 0, PSA 37.38, QED 0.68