lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CCC(N)=O)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: DKILBGQUUSSKHG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.32, ALogP 0.93, HBA 3, HBD 2, PSA 100.7, QED 0.84
Compound (SMILES): Nc1nc(O)c2c(n1)NC[C@H](CCNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChIKey: SVEJTXIHPDUQLZ-UEWDXFNNSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of the GAR transformylase in L1210
Measurement: IC50 > 0.02 nM (pChEMBL 10.699000358581543)
Descriptors: MW 459.46, ALogP 0.52, HBA 10, HBD 8, PSA 211.82, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(N)c1=O)C(=O)c1nnc(C(C)(C)c2ccccc2)o1
InChIKey: JFDLACFTMCMKAZ-QFIPXVFZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 514.59, ALogP 3.23, HBA 9, HBD 2, PSA 146, QED 0.32
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): CN1CC=C(c2ccccc2)CC1
InChIKey: PLRACCBDVIHHLZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Binding affinity against monoamine oxidase-B (MAO-B)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 173.26, ALogP 2.41, HBA 1, HBD 0, PSA 3.24, QED 0.63
Compound (SMILES): O=C1c2ccccc2CC1Cc1ccncc1
InChIKey: SQGMRMOPTFCLKQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 223.28, ALogP 2.68, HBA 2, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): Oc1cccc2c1CC(Cc1ccncc1)C2
InChIKey: HMFZHKWCZQZHQP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 225.29, ALogP 2.74, HBA 2, HBD 1, PSA 33.12, QED 0.85
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN(CCCN)C(=O)[C@H](CCCN)N(CCN)CCN)C(=O)O1
InChIKey: WRLKNYWWAPRBTD-MUYNXBBSSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1791.17
Compound (SMILES): CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1
InChIKey: LTLDDYQPSWDOBJ-UNEDFBIISA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13428
Assay: In vitro inhibitory activity against Beta glucan synthase
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1533.78
Compound (SMILES): Nc1ncnc2c1ncn2C1C=CC(OCP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OP(=O)(O)COC2C=CC(n3cnc4c(N)ncnc43)C2)C1
InChIKey: GVZAEXKUARHYGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 798.43, ALogP 2.84, HBA 18, HBD 6, PSA 325.36, QED 0.08
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2ccccc12
InChIKey: BYJQAPYDPPKJGH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.22, ALogP 1.88, HBA 2, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): C[C@H](C[C@@H](C)C(=O)N1c2ccc(Cl)cc2CC1C(=O)O)C(=O)O
InChIKey: SXMFIYZCFSMHDJ-AOQUAJLESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.77, ALogP 2.43, HBA 3, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)CC2)cc1
InChIKey: WVMKHZFGKXZRFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 330.38, ALogP 3.5, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): C[C@H](CCC(=O)O)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: UXBJYCMWEMXGER-PKEIRNPWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 291.3, ALogP 1.53, HBA 3, HBD 2, PSA 94.91, QED 0.86
Compound (SMILES): NCCC(=O)c1ccccc1N
InChIKey: QLPVTIQQFGWSQQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 164.21, ALogP 0.8, HBA 3, HBD 2, PSA 69.11, QED 0.51
Compound (SMILES): CC(C)OC(=O)N1c2ccccc2C[C@H]1C(=O)N[C@H](C(=O)c1nnc(C(C)(C)C)o1)C(C)C
InChIKey: XYYFNLZWNFTMCW-ROUUACIJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 456.54, ALogP 3.67, HBA 7, HBD 1, PSA 114.63, QED 0.66
Compound (SMILES): O=C1/C(=C/c2ccncc2)Cc2ccccc21
InChIKey: UFLITIQLRTXBDW-UKTHLTGXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 221.26, ALogP 2.9, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: WDRBPLXHBTYNRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)
UniProt: Q59487
Assay: In vitro inhibition of dihydrofolate reductase enzymes in Neisseria gonorrhoeae
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.41, ALogP 2.84, HBA 5, HBD 3, PSA 98.05, QED 0.76
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): COC(=O)C1=C(C)N=C(SC)NC1c1ccccc1SC
InChIKey: ICYWRBHDRZSYQC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.46, ALogP 3.22, HBA 6, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N=C(SC)NC1c1cccc([N+](=O)[O-])c1SC
InChIKey: KMFKCFMOHRCDDA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.45, ALogP 3.13, HBA 8, HBD 1, PSA 93.83, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)N=C(SC)NC1c1cc([N+](=O)[O-])ccc1SC
InChIKey: ZEHBIHWWQHGKFZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]nitrendipine from dihydropyridine receptor of guinea pig myocardial membranes
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 367.45, ALogP 3.13, HBA 8, HBD 1, PSA 93.83, QED 0.38
Compound (SMILES): CCN1C(=O)c2c(nc(C(=O)NC)n2Cc2ccc(O)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: FTOJUJFKGZQBQW-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 442.91, ALogP 2.22, HBA 7, HBD 2, PSA 103.06, QED 0.76
Compound (SMILES): CCOC(=O)CC[C@@H](C)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: IZRLCLWHRVBIKP-YNODCEANSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 319.36, ALogP 2.01, HBA 4, HBD 1, PSA 83.91, QED 0.81
Compound (SMILES): COC(=O)CCC(C)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: BUQIHBAGMSTXKR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of angiotensin I converting enzyme (ACE)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.33, ALogP 1.62, HBA 4, HBD 1, PSA 83.91, QED 0.84
Compound (SMILES): CC(C)[C@H](NC(=O)CN1C(=O)CN=C(c2ccc(Cl)cc2)c2ccccc21)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: KGXCSPJYIQLOOS-QHCPKHFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.03, ALogP 4.23, HBA 7, HBD 1, PSA 117.76, QED 0.45
Compound (SMILES): COc1c(C(C)(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C
InChIKey: PWXGOQREGLRIRB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 342.49, ALogP 3.84, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): COc1c(C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C
InChIKey: KZRMSZTYHNNUOO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 300.41, ALogP 2.85, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): Oc1ccc2c(c1)CC(Cc1ccncc1)CC2
InChIKey: DELFRHFKJCAOCF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 239.32, ALogP 3.13, HBA 2, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)CCC(Cc1ccncc1)C2
InChIKey: HOYYGGIWRKOTDQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 239.32, ALogP 3.13, HBA 2, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): Oc1cccc2c1CCC(Cc1ccncc1)C2
InChIKey: WPBWKLWEIPQUBK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 239.32, ALogP 3.13, HBA 2, HBD 1, PSA 33.12, QED 0.87
Compound (SMILES): COc1ccc2c(c1)CC(Cc1ccncc1)CC2
InChIKey: SZHOQKDHEAQBHY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human Placental Cytochrome P450 19A1 in vitro using human placental microsomes and testosterone
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 253.34, ALogP 3.44, HBA 2, HBD 0, PSA 22.12, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)CC2)cc1
InChIKey: ULFYMTMZNITFSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.37, ALogP 3.64, HBA 3, HBD 0, PSA 51.21, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)CC2)cc1
InChIKey: ZQRHHQIODRUYCQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro potency against human Prostaglandin G/H synthase 2 in transfected CHO cells.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.38, ALogP 3.5, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1O
InChIKey: AIPVYGGMAUSRLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 258.32, ALogP 1.81, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1O
InChIKey: YZDAHKBHIGEAAB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 300.41, ALogP 3.18, HBA 5, HBD 3, PSA 98.05, QED 0.81
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VUYZAOCZFHLOER-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 272.35, ALogP 2.06, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): CC(C)[C@H](NC(=O)CN1C(=O)N[C@H](C(C)C)C1=O)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: YUSRZQOPWJNGGR-QWHCGFSZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant derived from inhibition of elastase catalyzed hydrolysis of synthetic substrate
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 407.47, ALogP 1.27, HBA 7, HBD 2, PSA 134.5, QED 0.51
Compound (SMILES): O=C(O)CN(C(=O)CCS)c1ccccc1
InChIKey: QYGCKAROVYGYNH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 239.3, ALogP 1.42, HBA 3, HBD 2, PSA 57.61, QED 0.76
Compound (SMILES): COc1c(C(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)C
InChIKey: SMLJPKAFENVMOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 314.43, ALogP 3.49, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2C1C=CC(OCP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)C1
InChIKey: QYSNJCSGAITOGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA synthesis by HIV reverse transcriptase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.2, ALogP 1.37, HBA 10, HBD 5, PSA 220.21, QED 0.25
Compound (SMILES): NS(=O)(=O)Oc1ccc(Br)cc1
InChIKey: BLGCEUZOXJETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 252.09, ALogP 1.03, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C)c1O
InChIKey: JWSXYKJRCWICKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 244.3, ALogP 1.55, HBA 5, HBD 3, PSA 98.05, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O
InChIKey: UUSSTJBDWHEZEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of Neisseria gonorrhoeae Dihydrofolate reductase(DHFR)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 328.46, ALogP 3.53, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)N(C)C)cc21
InChIKey: HEGRKFSINVTUKI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 575.69, ALogP 4.85, HBA 7, HBD 1, PSA 106.94, QED 0.32
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)NC)cc21
InChIKey: XJSUBSFOTRRUES-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-labeled ET-1 from human cloned endothelin A (ETA) receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 561.66, ALogP 4.51, HBA 7, HBD 2, PSA 115.73, QED 0.33
Compound (SMILES): O=C(N[C@H]1C(=O)N(c2ccccc2)C[C@@H]1C(=O)O)c1cc2ccccc2[nH]1
InChIKey: UAKPKMPDGGVRLK-WMLDXEAASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.37, ALogP 2.01, HBA 3, HBD 3, PSA 102.5, QED 0.66
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Concentration required to inhibit by 50% specific binding of [125I](BH)-CCK-8 to cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)[C@H]1CN(c2ccccc2)C(=O)[C@H]1NC(=O)c1ccc2ccccc2c1
InChIKey: PHBYXZOOMZWWIN-VXKWHMMOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP 3.94, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): O=C(N[C@@H]1C(=O)N(c2ccccc2)C[C@@H]1C(=O)O)c1ccc2ccccc2c1
InChIKey: BDVFAVBKAXMDIW-OALUTQOASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 2.69, HBA 3, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): O=C(N[C@@H]1C(=O)N(c2ccccc2F)C[C@@H]1C(=O)O)c1ccc2ccccc2c1
InChIKey: PTRUXWJSDOHQKH-LPHOPBHVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.39, ALogP 2.82, HBA 3, HBD 2, PSA 86.71, QED 0.71
Compound (SMILES): O=C(N[C@@H]1C(=O)N(c2ccccc2F)C[C@@H]1C(=O)O)c1cnc2ccccc2c1
InChIKey: AWUOWMONZJSVLQ-KSSFIOAISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.37, ALogP 2.22, HBA 4, HBD 2, PSA 99.6, QED 0.71
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)c2cc(-c3nn[nH]n3)ccc21
InChIKey: VIDCTSLIEZMQRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.31, ALogP 1.24, HBA 6, HBD 1, PSA 105.67, QED 0.57
Compound (SMILES): O=C(N[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H]1C(=O)O)c1cc2ccccc2[nH]1
InChIKey: HWKULYMHVBKFRC-YJBOKZPZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type B receptor of guinea pig cortical membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.4, ALogP 2.01, HBA 3, HBD 3, PSA 102.5, QED 0.63
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Blockade of peak steady-state K+ currents of voltage-gated potassium channel subunit Kv1.3 in mouse fibroblasts L929 at 50 uM
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11884
Assay: Inhibition of Sprague-Dawley rat mitochondrial aldehyde dehydrogenase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: WTFXJFJYEJZMFO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 312.37, ALogP 2.1, HBA 4, HBD 4, PSA 118.2, QED 0.34
Compound (SMILES): CCCCCCn1nnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: YDTUSTDADUHRPH-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibitory activity against cloned human Beta-1 adrenergic receptor in the presence of [125I]iodocyanopindolol in CHO cells by receptor binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 565.7, ALogP 3.07, HBA 10, HBD 3, PSA 144.03, QED 0.19
Compound (SMILES): Cn1c(=O)c2c(c3ccccc31)OC(C)(C)CC2
InChIKey: QKYGYGWDLFBXPC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 243.31, ALogP 2.64, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1Sc1ccccc1
InChIKey: OGIUPCNSPIXREF-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.35
Compound (SMILES): N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: OQLKNTOKMBVBKV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) assessed as reduction in methyl transfer from [3H]-SAM to biotinylated histone H4 peptide H4-20-Biotin at 10 uM pre-incubated for 3 mins before [3H]-SAM addition and measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 354.45, ALogP 3.27, HBA 4, HBD 4, PSA 118.2, QED 0.28
Compound (SMILES): CNC(=O)C(=O)[C@H](CCCCN)NC(=O)CN(C)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: YLLZSPVECHDDAD-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.61, ALogP 1.71, HBA 7, HBD 3, PSA 145.39, QED 0.3
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1ccc(Oc2cccc(N)c2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: YZZSRMCQLWIQSL-PMERELPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 664.79, ALogP 4.98, HBA 9, HBD 4, PSA 180.64, QED 0.08
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)NCc1ccccn1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: CLSTYGLCOPWTNA-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 572.69, ALogP 2.68, HBA 8, HBD 3, PSA 158.28, QED 0.2
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1cccc(N)c1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: YDSJBCIWSUNWBS-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 572.69, ALogP 3.19, HBA 8, HBD 4, PSA 171.41, QED 0.14
Compound (SMILES): COCc1cc(Br)ccc1Sc1ccccc1CN(C)C
InChIKey: JALKWQKISRAMLQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 366.32, ALogP 4.81, HBA 3, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(F)cc3c2OCCC3)cc1
InChIKey: ZRVOLZXRGXGYEH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using [3H]- spiperone
Measurement: Ki = 0.259 nM (pChEMBL 9.59000015258789)
Descriptors: MW 373.47, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.64
Compound (SMILES): CC(=O)N(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: YSALQHPMBKCQDP-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.47, ALogP 1.52, HBA 8, HBD 5, PSA 196.04, QED 0.3
Compound (SMILES): CN(C)C(=O)c1ccccc1Sc1ccc(F)cc1C=O
InChIKey: PVKSSXLBKTYXKE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.36, ALogP 3.49, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): CNCc1ccccc1Sc1ccc(I)cc1CO
InChIKey: OSNXAVGNELKROQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 385.27, ALogP 3.65, HBA 3, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor sites in cortical membranes using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(CCCCNCCOc2c(F)ccc3c2OCCC3)cc1
InChIKey: TVNIVNPKPOOYNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using [3H]- spiperone
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 373.47, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.64
Compound (SMILES): Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIKey: NHEHIODVWGKDFV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(F)cc1CO
InChIKey: VDTKSTIXTLSVGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-GBR-12,935 binding to dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 291.39, ALogP 3.53, HBA 3, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1ccc(Oc2cccnc2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: QLMOBIVSZIUHQP-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 650.76, ALogP 4.79, HBA 9, HBD 3, PSA 167.51, QED 0.12
Compound (SMILES): COc1ccc(CCCCNCCOc2cc(OC)cc3c2OCCC3)cc1
InChIKey: USBMLMLDKIBGBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using [3H]- spiperone
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 385.5, ALogP 4.02, HBA 5, HBD 1, PSA 48.95, QED 0.59
Compound (SMILES): Nc1ccc2ccccc2c1
InChIKey: JBIJLHTVPXGSAM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): COc1ccc(CCCCNCCOc2cccc3c2OCCC3)cc1
InChIKey: RHNWSBLMCVFMKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using [3H]- spiperone
Measurement: Ki = 0.581 nM (pChEMBL 9.239999771118164)
Descriptors: MW 355.48, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.65
Compound (SMILES): COc1ccc(CCCCNCCOc2ccc(F)c3c2OCCC3)cc1
InChIKey: BEDFAHBKPZRACP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro radioligand binding assay on Dopamine receptor D2 of rat striatum using [3H]- spiperone
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 373.47, ALogP 4.15, HBA 4, HBD 1, PSA 39.72, QED 0.64
Compound (SMILES): N#Cc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: BSYWTKZXPDAYGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.4, ALogP 2.82, HBA 9, HBD 1, PSA 123.85, QED 0.49
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(CO)(CO)O3)c2nc(-c3ccco3)nn12
InChIKey: XWPUNBYJQDUILR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells; ranges from 0.16-0.21
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 463.45, ALogP 1.4, HBA 12, HBD 3, PSA 158.98, QED 0.32
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: ZWERJHJGEYCEAU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 425.43, ALogP 1.81, HBA 10, HBD 2, PSA 154.43, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(C(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: UDSMQGVVBMEYMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 4.63 nM (pChEMBL 8.329999923706055)
Descriptors: MW 403.4, ALogP 2.65, HBA 9, HBD 2, PSA 137.36, QED 0.44
Compound (SMILES): CC(C)C(CP(=O)([O-])C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].[Na+].[Na+]
InChIKey: HBZHNGXTQIMEIU-XKIVXYIBSA-L
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of Endothelin-converting enzyme of guinea pig lung membrane
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 619.66, ALogP 5.32, HBA 5, HBD 5, PSA 157.82, QED 0.12
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: MWQLSGCFGLUGJI-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 323.44, ALogP 1.26, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) recombinant neuraminidase H275Y mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: CNEVAKTYBKERIS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells; ranges from 0.69-0.92
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 512.55, ALogP 0.53, HBA 12, HBD 3, PSA 177.9, QED 0.24
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCC[C@@H]2CO)C=C(C(=O)O)C[C@@H]1N
InChIKey: IIIHFJUFPWPHFQ-LXTVHRRPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.41, ALogP -0.16, HBA 5, HBD 4, PSA 115.89, QED 0.57
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c3cccc(C(=O)O)c3nc-2c1O)C(=O)C(F)(F)F
InChIKey: KONBPLQODFVTJW-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibitory activity against bovine chymotrypsin
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 513.47, ALogP 4.48, HBA 6, HBD 3, PSA 121.52, QED 0.34
Compound (SMILES): Nc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: QXXUKKUVQMADQS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 374.41, ALogP 2.53, HBA 9, HBD 2, PSA 126.08, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: XUSCPSATZZCPRH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 447.46, ALogP 2.5, HBA 11, HBD 1, PSA 135.59, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ONKVOHAWCUQFLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.46, ALogP 3.13, HBA 10, HBD 1, PSA 126.36, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BGHPOLZHWXBMGO-NTZARQNWSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.55, ALogP 3.42, HBA 4, HBD 6, PSA 151.75, QED 0.19
Compound (SMILES): NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIKey: CAKRAHQRJGUPIG-UHFFFAOYSA-M
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05369
Assay: Inhibition of farnesyl diphosphate synthase in Sprague-Dawley rat liver S100 fraction using MVA as substrate preincubated for 10 min followed by MVA addition by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): CCC1(CC)CN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1
InChIKey: PEDKXOUMPSDOSW-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.41, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: HEXKMBDBYKKIII-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 309.41, ALogP 0.87, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): COC(=O)Nc1cn2nc(OCc3cc(OC)c(OC)c(OC)c3)ccc2n1
InChIKey: UMSHZWFCVXIDEO-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for competitive inhibition with radioligand [3H]colchicine at colchicine site of mammalian tubulin
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.38, ALogP 2.51, HBA 9, HBD 1, PSA 105.44, QED 0.66
Compound (SMILES): NCc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: SEYAPVQCSVXUEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 388.44, ALogP 2.41, HBA 9, HBD 2, PSA 126.08, QED 0.46
Compound (SMILES): N/C(=N/O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZYQKVWSBXADVJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-SCH- 58261 binding at human Adenosine A2A receptor expressed in HEK293 cells.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 417.43, ALogP 2.04, HBA 10, HBD 3, PSA 158.67, QED 0.16
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: NBJSIQRSLYGYHV-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 253.3, ALogP -0.69, HBA 4, HBD 3, PSA 95.66, QED 0.62
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: ZLHQEGFYBMZQGM-RKVLWQGQSA-M
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 506.51, ALogP 4.41, HBA 8, HBD 1, PSA 109.75, QED 0.32
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: WJEYQCJEIFEUFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 648.9, ALogP 7.72, HBA 4, HBD 6, PSA 141.82, QED 0.07
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: OXAAGBQBYPOTMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 676.95, ALogP 8.5, HBA 4, HBD 6, PSA 141.82, QED 0.06
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: QXXXZTFUFKESQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 620.84, ALogP 6.94, HBA 4, HBD 6, PSA 141.82, QED 0.08
Compound (SMILES): CCCC(N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)P(=O)(O)O
InChIKey: LGRFWMSHOJICKW-ADUPEVMXSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 453.48, ALogP 2.59, HBA 4, HBD 6, PSA 151.75, QED 0.27
Compound (SMILES): CC(C)C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: KORICWMIXKILNW-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against neutral endopeptidase (NEP)prepared from microsomal fractions of rat small intestine
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.4, ALogP 1.42, HBA 4, HBD 6, PSA 151.75, QED 0.32
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity by measuring displacement of [125I]SP from human NK-1 receptor in CHO Cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): Cc1cc(C)cc(COC2/C(=C/c3ccccc3)N3CCC2CC3)c1
InChIKey: HTLSINNHNFLIHS-JCMHNJIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human mutant NK-1 receptor in which His-197 has been replaced by alanine (H197A)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 333.48, ALogP 4.96, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: FVJJBGPSFGVUKN-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 281.36, ALogP 0.09, HBA 4, HBD 3, PSA 95.66, QED 0.68
Compound (SMILES): C#CCN(CC1CCc2nc(N)nc(O)c2C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: ZOLYPGWZGDQXCC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Evaluated for the inhibition of thymidylate synthase in Lactobacillus casei
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 481.51, ALogP 1.06, HBA 8, HBD 5, PSA 178.97, QED 0.31
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: YHGIDLAAAKFSTP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Evaluated for the inhibition of thymidylate synthase in permeabilised L1210 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 443.46, ALogP 1.03, HBA 8, HBD 6, PSA 187.76, QED 0.33
Compound (SMILES): CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@]12CCCN2C
InChIKey: RNJHKFNXCUGTMS-FUHWJXTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory activity against opioid receptor delta of guinea pig was determined by using [3H]DADLE radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.31, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1
InChIKey: ZMKUNMGXTLXQDD-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.41, ALogP 0.72, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCC(C)CC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: SBDOFJJFSSZHBK-BFHYXJOUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 295.38, ALogP 0.33, HBA 4, HBD 3, PSA 95.66, QED 0.7
Compound (SMILES): CC(=O)N[C@H]1[C@H](N2CCN(C)CC2)C=C(C(=O)O)C[C@@H]1N
InChIKey: VJTLCZNJZZQWRD-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of neuraminidase in Influenza B
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 296.37, ALogP -1.15, HBA 5, HBD 3, PSA 98.9, QED 0.61
Compound (SMILES): NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
InChIKey: ZUINPPQIQARTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 370.54, ALogP 2.2, HBA 4, HBD 4, PSA 79.18, QED 0.38