lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)[C@@H](C)CC
InChIKey: JLQHEFJKMUJISI-QUCBMPEKSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for cloned Y4 receptor using [125I]PP as radioligand
Measurement: Ki = 2403 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1221.47
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)cc1Cl
InChIKey: FFKLAKSWWBJFAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 628.09, ALogP 1.08, HBA 10, HBD 6, PSA 233.66, QED 0.17
Compound (SMILES): CCCN(CCC)C1Cc2cccn3ncc(c23)C1
InChIKey: NGFQETPADWIYMH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity to Dopamine receptor D2 labeled with [3H]-SND 919 (0.5 nM) in rat striatal membranes
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 257.38, ALogP 2.92, HBA 3, HBD 0, PSA 20.54, QED 0.82
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C1CN=C(CCc2ccccc2)S1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CRIJAXYSHKSTJF-MOZVBDIPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.73, ALogP 6.78, HBA 4, HBD 2, PSA 66.48, QED 0.34
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N
InChIKey: DVEXZJFMOKTQEZ-JYFOCSDGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of His-tagged human SAPK2a/p38 expressed in Escherichia coli
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 380.5, ALogP 3.12, HBA 8, HBD 4, PSA 151.66, QED 0.27
Compound (SMILES): Oc1ccc(-c2csc(Nc3ccc(F)cc3F)n2)cc1O
InChIKey: GFUKFZXSGYDXIF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 320.32, ALogP 4.24, HBA 5, HBD 3, PSA 65.38, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(NC(=O)CN(CCN(CC(=O)O)c2ccccc2O)c2ccccc2O)c(Cl)c1Cl
InChIKey: HQJNWEMVURWPIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 662.53, ALogP 1.74, HBA 10, HBD 6, PSA 233.66, QED 0.16
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CCN(CC(=O)O)c3ccccc3O)c3ccccc3O)cc2s1
InChIKey: ILJNEBRGMAWPTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 616.67, ALogP 2.37, HBA 12, HBD 4, PSA 192.82, QED 0.12
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CC(=O)O)CC(=O)O)s1
InChIKey: TUIZMJVOYKYPOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.42, ALogP -2.9, HBA 10, HBD 5, PSA 221.98, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CNCC(=O)O)cc1
InChIKey: HPQLKEDPRLBGLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.32, ALogP -1.38, HBA 5, HBD 4, PSA 138.59, QED 0.49
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccc(Cl)cc4)cc3)c12
InChIKey: YMQBLRHAACUVFH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 501.95, ALogP 3.67, HBA 8, HBD 2, PSA 126.65, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: WTIMYTIFDDIBIP-DBKYNLIOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Functional inhibition of ET-1 induced [Ca2+] increase in human neuroblastoma-derived SK-N-MC cells, which express Endothelin A receptor
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 580.73, ALogP 3.82, HBA 5, HBD 5, PSA 167.42, QED 0.26
Compound (SMILES): CN(c1c(C(=O)NO)cnc2ccccc12)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: RAOAFDPXSFVLJD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.48, ALogP 3.37, HBA 7, HBD 2, PSA 121.72, QED 0.34
Compound (SMILES): O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
InChIKey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to wild type human TTR denominated hormone binding site expressed in Escherichia coli by equilibrium dialysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 299.35, ALogP 3.83, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): OB(O)c1cc2ccccc2s1
InChIKey: YNCYPMUJDDXIRH-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its specificity against alpha-chymotrypsin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 178.02
Compound (SMILES): COc1ccc(CCCOc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: RSQUIUVSFKAGNM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 408.46, ALogP 2.95, HBA 7, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): O=C1Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2C12CCCC2
InChIKey: XWIUHFACKJAQHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 432.59, ALogP 4.42, HBA 5, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2s1
InChIKey: YNDNMVPWTKFLHF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 396.54, ALogP 3.98, HBA 7, HBD 1, PSA 52.49, QED 0.57
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human Dnmt1 using oligonucleotide 2 as substrate after 5000 sec by micro plate reader based real-time break-light assay
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): COc1ccc(C#Cc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: KOQCZRWUQXZQNK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): COc1ccc(CCCOc2ccccc2C(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: YVCCSPPDNARUOV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.46, ALogP 2.95, HBA 7, HBD 3, PSA 133.58, QED 0.46
Compound (SMILES): CC(C)c1nc2ccc(N(Cc3ccccc3)C(=O)c3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AXBAKKNMVBYNSI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 631.74, ALogP 7.26, HBA 7, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1C(=O)N(c1ccccc1)c1ccccc1
InChIKey: KEQBCFCIEHXSDW-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Inhibition of Angiotensin II receptor, type 1 in rabbit aorta using [125I-Sar1,Ile8] angiotensin II binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.59, ALogP 5.97, HBA 3, HBD 1, PSA 84.4, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: LPIARALSGDVZEP-SJVNDZIOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human ICE
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 492.53, ALogP -0.76, HBA 7, HBD 6, PSA 191, QED 0.19
Compound (SMILES): COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: ZXBPOEANGCIFEL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 340.38, ALogP 1.85, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): N/N=c1\[nH][nH]/c(=N\N)c2ccccc12
InChIKey: VQKLRVZQQYVIJW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 190.21, ALogP -0.96, HBA 4, HBD 4, PSA 108.34, QED 0.32
Compound (SMILES): Oc1oc(/C=N/c2ccc(Oc3ccccc3)cc2)c2ccccc12
InChIKey: QOGQMKLTNUZPHY-HYARGMPZSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory activity against chymotrypsinogen
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 329.36, ALogP 5.68, HBA 4, HBD 1, PSA 54.96, QED 0.49
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: GHBCIXGRCZIPNQ-MHZLTWQESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of human AT1 receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): COc1ccc(OCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: LQSJMSFERWVWGU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.4, ALogP 2.52, HBA 7, HBD 3, PSA 133.58, QED 0.57
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(F)cc2N1
InChIKey: UATKEUZQSUHYAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 396.49, ALogP 3.29, HBA 5, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): CC1(C)C(=O)Nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc21
InChIKey: XAQMBDNBRBOPIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 406.56, ALogP 3.89, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CCN1C(=O)Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)ccc21
InChIKey: UDHCGLWDZIOGOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.56, ALogP 3.57, HBA 5, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1
InChIKey: UYNCFCUHRNOSCN-FYYLOGMGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 390.57, ALogP 3.68, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: JQUDVRQNCIBTMP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 380.4, ALogP 2.52, HBA 7, HBD 3, PSA 133.58, QED 0.57
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 518.06, ALogP 6.09, HBA 7, HBD 2, PSA 73.75, QED 0.23
Compound (SMILES): COc1ccc(CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: SXJCFBANUYLDDS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 330.39, ALogP 2.04, HBA 6, HBD 3, PSA 124.35, QED 0.63
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.25, ALogP -0.13, HBA 5, HBD 2, PSA 95.11, QED 0.5
Compound (SMILES): CCCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: XASTWVYEZMRCAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.46, ALogP 3.59, HBA 6, HBD 2, PSA 96.28, QED 0.64
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
InChIKey: CMWTZPSULFXXJA-VIFPVBQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
InChIKey: GAYSOZKZPOVDSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: IHKBFCOGKITTAD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 330.43, ALogP 3.2, HBA 6, HBD 2, PSA 96.28, QED 0.69
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)c1ccc(-c2ccccc2)cc1
InChIKey: LZXLVSWNKGNKNT-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 444.56, ALogP 4.66, HBA 3, HBD 4, PSA 82.19, QED 0.3
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC12
InChIKey: NCVKPYJAGSAQFM-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Inhibition of [3H]GR-65630 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): COc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: PFSOPZHDFBSZSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 358.44, ALogP 2.82, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCS2)=C\C(=O)O
InChIKey: GAFLQIREHJATJD-ZFWGQPRBSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation in CV-1 cells expressing RAR-gamma receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.48, ALogP 5.45, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)c1cccc(-c2ccccc2)c1
InChIKey: FCBRDLHNEHOMLV-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.56, ALogP 4.66, HBA 3, HBD 4, PSA 82.19, QED 0.3
Compound (SMILES): OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
InChIKey: XEEQGYMUWCZPDN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.32, ALogP 4.45, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12
InChIKey: GAYSOZKZPOVDSB-HZMBPMFUSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Inhibition of [3H]GR-113808 binding to guinea pig striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CC(=O)O)CC(=O)O)cc2s1
InChIKey: VKJHENWKCUYAKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 447.45, ALogP -0.66, HBA 10, HBD 3, PSA 186.42, QED 0.29
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(=O)CN(CC(=O)O)CC(=O)O)cc2s1
InChIKey: KYOHBMZTYDOMED-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.39, ALogP -0.68, HBA 9, HBD 3, PSA 177.19, QED 0.38
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-CCXZUQQUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3ccc(Br)cc23)cc1
InChIKey: JAVKQWAQQAGPFN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.41, ALogP 4.52, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): COc1ccc(C#CCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: RKBUSYPOXPLLLR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of humans
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 326.36, ALogP 1.46, HBA 6, HBD 3, PSA 124.35, QED 0.71
Compound (SMILES): COc1ccc(OCCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: XSIRJSGFRAEBEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 388.47, ALogP 3.04, HBA 7, HBD 3, PSA 133.58, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CC1)C(=O)O
InChIKey: XDNAXXIOBHFZDQ-PKWKGPSUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Functional inhibition of ET-1 induced [Ca2+] increase in human neuroblastoma-derived SK-N-MC cells, which express Endothelin A receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 632.6, ALogP 4.47, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): COc1ccc(OCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: IHHWPKHCZVGDIM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 360.41, ALogP 2.26, HBA 7, HBD 3, PSA 133.58, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C=O)CC(=O)O)C(C)C
InChIKey: UMBVAPCONCILTL-MRHIQRDNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 502.48, ALogP -2.39, HBA 8, HBD 7, PSA 245.37, QED 0.11
Compound (SMILES): CC(C)c1nc2ccc(N(Cc3ccccc3)C(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BJEGHUOJTHEZOS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 637.77, ALogP 7.32, HBA 8, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): CCc1nc2ccc(N(Cc3ccccc3)C(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KDPHUUTUDFDLBT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Displacement of [125 I]Sar1Ile8-AII from AT2 receptor of rat midbrain membrane
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 623.74, ALogP 6.76, HBA 8, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: NVQUYHFBHXGQLL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.5, ALogP 4.17, HBA 7, HBD 2, PSA 121.72, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(F)(F)F)cccc23)cc1
InChIKey: AXTUTMYETKQSJS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: NKZQXGVLDOUMQF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 516.5, ALogP 4.47, HBA 6, HBD 2, PSA 112.49, QED 0.29
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-QYEPPTMMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nc2ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc2s1
InChIKey: JRBRWFNCUIDSLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 402.41, ALogP -0.65, HBA 8, HBD 4, PSA 179.99, QED 0.45
Compound (SMILES): COc1ccc(OCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: CHCXLVNXKKMMBE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.44, ALogP 2.65, HBA 7, HBD 3, PSA 133.58, QED 0.51
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)c1cccc2ccccc12
InChIKey: XDZFLVUHADAPKO-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 418.52, ALogP 4.15, HBA 3, HBD 4, PSA 82.19, QED 0.34
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CCN2CCC[C@H]12
InChIKey: GAYSOZKZPOVDSB-QMTHXVAHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonism at 5HT4 receptor in rat tunica muscularis mucosa
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CC(C)n1c(=O)n(C(=O)CC2CC3CCC(C2)N3C)c2ccccc21
InChIKey: DKNCSSURJOYOSO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The ability to inhibit [3H]domperidone binding to dopamine receptor D2 in rat striata
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.45, ALogP 3.29, HBA 5, HBD 0, PSA 47.24, QED 0.86
Compound (SMILES): C[C@H](O)c1nccc(N2C[C@@H](C)N(c3ccnc([C@@H](C)O)n3)[C@@H](C)C2)n1
InChIKey: ATNZXIACLONSSN-RFQIPJPRSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibition against human recombinant sorbitol dehydrogenase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): COc1ccc(OCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: ALDCXILJAYAUTH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of humans
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.39, ALogP 1.87, HBA 7, HBD 3, PSA 133.58, QED 0.59
Compound (SMILES): COc1ccc(OCCCCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: GWFSIQAFBODUBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Mycobacterium avium (Ma)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.5, ALogP 3.43, HBA 7, HBD 3, PSA 133.58, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: UICCGUSKKDLVIN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.49, ALogP 1.62, HBA 8, HBD 2, PSA 126.65, QED 0.34
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NO)c(N(C)S(=O)(=O)c3ccc(Oc4ccncc4)cc3)c12
InChIKey: XQRSTZJAXGSSTI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 468.5, ALogP 2.41, HBA 9, HBD 2, PSA 139.54, QED 0.32
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): C[C@H](c1ccc(-c2ccccc2)cc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-VAQLEPBLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): O=C(NO)c1cnc2cc(C(F)(F)F)ccc2c1N(Cc1cccnc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DCZIFTAWIUHEEC-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 578.57, ALogP 5.83, HBA 6, HBD 2, PSA 112.49, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(-c4cccs4)cccc23)cc1
InChIKey: XPLPBRFYVPFHDL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 546.63, ALogP 4.88, HBA 8, HBD 2, PSA 121.72, QED 0.21
Compound (SMILES): COc1ccc(OCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: NNYBKFNWRMTXCR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of partially purified dihydrofolate reductase (DHFR) from Toxoplasma gondii (Tg)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.36, ALogP 1.48, HBA 7, HBD 3, PSA 133.58, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)(C)C)cccc23)cc1
InChIKey: NYEXRVCCRODWLT-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.62, ALogP 5.06, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3snc(C)c23)cc1
InChIKey: ZAXFGRVMMQJZLL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 446.51, ALogP 2.35, HBA 8, HBD 2, PSA 121.72, QED 0.34
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3onc(C)c23)cc1
InChIKey: FHAJCDXKKGQJQW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.44, ALogP 1.88, HBA 8, HBD 2, PSA 134.86, QED 0.34
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity for alphaV-beta5 vitronectin receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)C)cccc23)cc1
InChIKey: JMTSRJRSBJJBGP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 505.6, ALogP 4.88, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(OC)cccc23)cc1
InChIKey: ZORDGSDKVXISJV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.53, ALogP 3.16, HBA 8, HBD 2, PSA 130.95, QED 0.28
Compound (SMILES): C[C@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-WNYOCNMUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): Cc1nc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)sc1C
InChIKey: RTOJYNJWSUUREU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.5, ALogP 2.76, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-DCPHZVHLSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): O=C1NC(CCN2CCN(c3ccc4ccccc4c3)CC2)c2ccccc21
InChIKey: GNYXSGLNCOUDJV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.48, ALogP 3.84, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CC[C@@H]3NC(=O)c4ccccc43)CC2)cc1C
InChIKey: WQEPZBNLBWDIRZ-NRFANRHFSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: In vivo binding affinity was evaluated against Alpha-1 adrenergic receptor
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.48, ALogP 3.3, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(c1ccc2ccccc2c1)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HJQAHFSQODKSPR-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 446.57, ALogP 4.78, HBA 3, HBD 4, PSA 82.19, QED 0.29
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2o1
InChIKey: ZWSBCAMYZMCUFX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]NPA from rat brain Dopamine receptor D2
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 380.47, ALogP 3.51, HBA 7, HBD 1, PSA 65.63, QED 0.58
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZFZPJDFBJFHYIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2 receptor in rat cerebral cortex tissue using [3H]spiperone as radioligand
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 440.61, ALogP 3.91, HBA 6, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): C[C@@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-QMIHWGKISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(Br)ccc23)cc1
InChIKey: DCWUWJBJOHDJGB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 542.41, ALogP 4.52, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): CCc1cccc2c(N(Cc3ccccc3)S(=O)(=O)c3ccc(OC)cc3)c(C(=O)NO)cnc12
InChIKey: OMMFNEZCURCLPN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.57, ALogP 4.32, HBA 6, HBD 2, PSA 108.83, QED 0.28
Compound (SMILES): C=Cc1cccc2c(N(C)S(=O)(=O)c3ccc(OC)cc3)c(C(=O)NO)cnc12
InChIKey: JXIIDVGEPSOIKK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 413.46, ALogP 2.83, HBA 6, HBD 2, PSA 108.83, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c(Cc4ccccc4)cccc23)cc1
InChIKey: KGVROUUAKSRCEI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 554.63, ALogP 4.74, HBA 7, HBD 2, PSA 121.72, QED 0.2
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CS)C1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): CC(c1cccc2ccccc12)C(CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: VTSXTPMKHFFGTJ-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.57, ALogP 4.78, HBA 3, HBD 4, PSA 82.19, QED 0.29
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: KQYGUXCNMQFLRN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.52, ALogP 2.4, HBA 8, HBD 2, PSA 126.65, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C)cccc23)cc1
InChIKey: JFQFSHSHMHJPSW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.54, ALogP 4.07, HBA 6, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-ZJOUEHCJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIKey: ZSZFUDFOPOMEET-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.64, ALogP 3.54, HBA 5, HBD 1, PSA 91.54, QED 0.72
Compound (SMILES): COc1ccc(CCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: LUBRVLUNYNBWGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.43, ALogP 2.72, HBA 6, HBD 3, PSA 124.35, QED 0.58
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: PTAXYASOBQJNTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-VWPQPMDRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3-c2ccccc2)cc1
InChIKey: KWWNNPAPYSJGQH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.59, ALogP 3.65, HBA 9, HBD 2, PSA 139.54, QED 0.22
Compound (SMILES): COc1ccc(C#Cc2cccc(C(=O)O)c2)cc1Cc1cnc(N)nc1N
InChIKey: FDATUBLGQYKORE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration against dihydrofolate reductase of Mycobacterium avium
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 374.4, ALogP 2.34, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(CS)[C@@H]1CCCc2ccccc21
InChIKey: NEVHGNNWXYABCA-OBIJOXKXSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2cnn3-c2ccccc2)cc1
InChIKey: GTRSMAWFAMXNCF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 530.57, ALogP 3.34, HBA 9, HBD 2, PSA 139.54, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3c2c(C)nn3C)cc1
InChIKey: TVRLHUWRJSTBAB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.52, ALogP 2.19, HBA 9, HBD 2, PSA 139.54, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(OC)cccc23)cc1
InChIKey: DWBZTKJXPJGGSU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.49, ALogP 2.59, HBA 7, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): O=C(O)CC1Sc2ccccc2NC1=O
InChIKey: QWXLTZQRYJBZQT-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 223.25, ALogP 1.57, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-SQOVJYTMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): COc1ccc(CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: LJRZTUYWOPFKKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.42, ALogP 2.43, HBA 6, HBD 3, PSA 124.35, QED 0.6
Compound (SMILES): COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: CIUYZEMTWPMSNU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibition of Dihydrohydrofolate reductase(DHFR) of Mycobacterium avium
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.41, ALogP 2.24, HBA 6, HBD 3, PSA 124.35, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: RPOHBDSRTDJNFN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease 13 (MMP-13).
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 531.51, ALogP 4.78, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CKIOTOMZKGPZHH-FODJJAHYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 472.61, ALogP 5.3, HBA 3, HBD 4, PSA 82.19, QED 0.25
Compound (SMILES): C[C@H](c1ccccc1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJEGUEXVKDRURH-DJKXOVBDSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition activity towards human recombinant Endothelin-converting enzyme 1 (hECE-1c) expressed in Cos-7 cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44