lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4nsc5ccccc45)CC3)cc2s1
InChIKey: YNDNMVPWTKFLHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat brain 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.2692 nM (pChEMBL 9.569999694824219)
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 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human recombinant DNMT3B expressed in baculovirus-insect cell system by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.42, ALogP -1.44, HBA 11, HBD 5, PSA 182.63, QED 0.35
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-CRWXNKLISA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Inhibition of recombinant rat Sorbitol dehydrogenase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1Cc1cnc2nc(N)nc(N)c2c1C
InChIKey: WCXBBZIDKOPNRB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of humans
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 313.79, ALogP 3.05, HBA 5, HBD 2, PSA 90.71, QED 0.76
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against dihydrofolate reductase of Toxoplasma gondii
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound was measured against Angiotensin II receptor, type 2
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
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 recombinant caspase 1 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 340.38, ALogP 1.85, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): COc1cc(Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1
InChIKey: APTJXHNURWYTPL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against dihydrofolate reductase of rat liver
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: GWMBPTBOMGCAGT-XXEUSHBOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 604.19, ALogP 5, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): N/N=c1\[nH][nH]/c(=N\N)c2ccccc12
InChIKey: VQKLRVZQQYVIJW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound was measured against angiotensin II (AT2) receptor
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): O=C(O)[C@@H]1Cc2cc(-c3ccccc3)ccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: QUEDIBYBBUOWGZ-MHZLTWQESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity at Angiotensin II type 2 receptor.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 447.53, ALogP 5.52, HBA 2, HBD 1, PSA 57.61, QED 0.44
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@H](COc1ccccc1)C(=O)O
InChIKey: CXWNRJVOFAKQLW-DHIUTWEWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 461.51, ALogP 3.88, HBA 4, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): COc1ccc(OCc2ccc(C(=O)O)cc2)cc1Cc1cnc(N)nc1N
InChIKey: LQSJMSFERWVWGU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat brain 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.3548 nM (pChEMBL 9.449999809265137)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat brain 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat brain 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 406.56, ALogP 3.57, HBA 5, HBD 0, PSA 39.68, QED 0.65
Compound (SMILES): COc1ccc2cccc(CCNC(=O)C(C)C)c2c1
InChIKey: KAKIYDSAWRUMNQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 271.36, ALogP 3.16, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@H](O)c1ccccc1
InChIKey: UYNCFCUHRNOSCN-FYYLOGMGSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Compound tested for inhibitory activity against glucosylceramide synthase enzyme
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 330.39, ALogP 2.04, HBA 6, HBD 3, PSA 124.35, QED 0.63
Compound (SMILES): CCCCC(C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1nc(CC(=O)O)cs1)C(=O)O
InChIKey: PKALEKCISCPXJR-FOIFJWKZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibition of Neutral Endopeptidase
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 494.61, ALogP 5.52, HBA 5, HBD 3, PSA 116.59, QED 0.29
Compound (SMILES): Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
InChIKey: ZFMITUMMTDLWHR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
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: 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 = 5000 nM (pChEMBL 5.300000190734863)
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 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Tested for inhibitory activity against Prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 230.26, ALogP 3.04, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: UDDCVNQAOBQZEZ-XXEUSHBOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 648.64, ALogP 5.1, HBA 4, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: SCTZVHRHWDIACG-FJMHBVBHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 594.76, ALogP 4.21, HBA 5, HBD 5, PSA 167.42, QED 0.23
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c(CC)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: DBVBCRQXSARKMK-GHZCALPASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 597.8, ALogP 4.9, HBA 4, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
InChIKey: GAYSOZKZPOVDSB-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
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](CC=O)CC(=O)O)C(C)C
InChIKey: IMRNKNWXBGSFOO-COJSNBRMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Amidolytic activity of THP.1 cell lysate against Caspase-3 using C3-Asp-AMC as a substrate
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 516.5, ALogP -2, HBA 8, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): CCCCCCOc1ccc(OC)c(Cc2cnc(N)nc2N)c1
InChIKey: IHKBFCOGKITTAD-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 = 9200 nM (pChEMBL 5.039999961853027)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
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: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 323.82, ALogP 2.29, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCOc1cc(N)c(Cl)cc1C(=O)NCC1CCN2CCCC12
InChIKey: QDTWANUYGDJQMC-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.85, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): COc1ccc(CCCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIKey: PFSOPZHDFBSZSZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing RAR-beta receptor
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 444.56, ALogP 4.66, HBA 3, HBD 4, PSA 82.19, QED 0.3
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1N
InChIKey: ORDVXSHNZUBPPR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro binding affinity against HIV protease at pH 6.2.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.59, ALogP 5.78, HBA 6, HBD 3, PSA 92.78, QED 0.51
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 = 35481.3 nM (pChEMBL 4.449999809265137)
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), Rattus norvegicus
UniProt: Q62758
Assay: Efficient 5-hydroxytryptamine 4 agonist in the rat tunica muscularis mucosae
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1cn(C(=O)OC)c2ccccc12)NC(=O)C(CC(C)(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: LPAHKJMGDSJDRG-GLCGJCBQSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 641.81, ALogP 4.82, HBA 7, HBD 4, PSA 159.07, QED 0.26
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OCCOC(=O)CN(CC(=O)O)CC(=O)O)cc2s1
InChIKey: VKJHENWKCUYAKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c 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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against dihydrofolate reductace enzyme of Cryptosporidium parvum of bovine origin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: 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 = 360 nM (pChEMBL 6.440000057220459)
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 receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
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: 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 = 480 nM (pChEMBL 6.320000171661377)
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 502.48, ALogP -2.39, HBA 8, HBD 7, PSA 245.37, QED 0.11
Compound (SMILES): CCCCc1nc2ccc(N(Cc3ccccc3)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LAGNTACJASRYHV-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 641.78, ALogP 7.43, HBA 8, HBD 1, PSA 118.89, QED 0.15
Compound (SMILES): CC(C)c1nc2ccc(N(Cc3ccccc3)C(=O)c3cccs3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BJEGHUOJTHEZOS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125 I]Sar1Ile8-AII from type 1 Angiotensin II receptor of rabbit aorta membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 623.74, ALogP 6.76, HBA 8, HBD 1, PSA 109.66, QED 0.19
Compound (SMILES): N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)c2ccncc2)c1
InChIKey: NHBMKTBZZSJUGA-HEHNFIMWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46734
Assay: Inhibitory potency against MAP kinase kinase 3 (MKK3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.47, ALogP 3.69, HBA 6, HBD 3, PSA 108.95, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: NVQUYHFBHXGQLL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
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(=O)c1nccc(N2[C@H](C)CN(c3ccnc([C@@H](C)O)n3)C[C@@H]2C)n1
InChIKey: XYDZPCFWKALEAH-FRRDWIJNSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Inhibition of recombinant rat sorbitol dehydrogenase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.43, ALogP 1.63, HBA 8, HBD 1, PSA 95.34, QED 0.83
Compound (SMILES): COC(=O)c1ccc(/C=C(\C)c2ccc3c(c2)C(C)(C)CO3)cc1
InChIKey: VHXWBUMFZDHHAP-SDNWHVSQSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.4, ALogP 4.7, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CC(=O)N(CCc1ccccc1)CC(C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: TVCQIULPKPJAHS-YZYRQLBWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 527.71, ALogP 6.11, HBA 3, HBD 2, PSA 74.43, QED 0.35
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)OC(CO)Cc1ccccc1)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: WIJSPGMQAQAFBU-ZEWZGCCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 516.64, ALogP 4.78, HBA 5, HBD 3, PSA 100.65, QED 0.36
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: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against Human carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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: 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 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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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: 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 = 66 nM (pChEMBL 7.179999828338623)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The ability to inhibit [3H]-SCH- 23390 binding to Dopamine receptor D1 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: Concentration required for 50% in vitro activity against human SDH (sorbitol dehydrogenase)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.45, ALogP 1.48, HBA 8, HBD 2, PSA 98.5, QED 0.85
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(CN(CCc1ccccc1)C(=O)CCC(=O)O)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: GMZUVGKFYTVNAM-IAKJMDHKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 585.75, ALogP 5.96, HBA 4, HBD 3, PSA 111.73, QED 0.24
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)SCCc1ccccc1
InChIKey: JIEASLDXCYOWHI-QYEPPTMMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]CCK-8 binding to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.71, ALogP 6.52, HBA 4, HBD 2, PSA 71.19, QED 0.36
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 Cryptosporidium parvum of bovine origin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: 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 = 430 nM (pChEMBL 6.369999885559082)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
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: Dihydrofolate reductase (SINGLE PROTEIN), Bacteria
UniProt: P0ABQ4
Assay: In vitro inhibition of Pneumocystis carinii (Pc) dihydrofolate reductase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 430.44, ALogP 1.88, HBA 8, HBD 2, PSA 134.86, QED 0.34
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)C[C@@H](COc1ccccc1)C(=O)O
InChIKey: CXWNRJVOFAKQLW-PKTZIBPZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase from rat kidney.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 461.51, ALogP 3.88, HBA 4, HBD 3, PSA 112.93, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: HHHDJHHNEURCNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 191.64, ALogP 0.99, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): O=C(O)CC(Cc1ccc(OCCCNc2ccccn2)cc1)c1ccccc1
InChIKey: IAMUMIBDQILHMZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of HEK 293 cell adhesion to vitronectin by human alphaV-beta3 integrin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.48, ALogP 4.76, HBA 4, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): CC(=O)c1nccc(N2C[C@@H](C)N(c3ccnc(C(C)=O)n3)[C@@H](C)C2)n1
InChIKey: HGXYUDRHKSGZCJ-TXEJJXNPSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27867
Assay: Inhibition of recombinant rat sorbitol dehydrogenase
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.41, ALogP 1.78, HBA 8, HBD 0, PSA 92.18, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3c(C(C)C)cccc23)cc1
InChIKey: JMTSRJRSBJJBGP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 396.51, ALogP 3.63, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@@H](CC(=O)O)c3ccccc3)cc2)n1
InChIKey: QQEIIOWLNXVJET-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity for alphav/beta 3 vitronectin receptor in HEK cells
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.48, ALogP 4.55, HBA 4, HBD 2, PSA 71.45, QED 0.53
Compound (SMILES): Cc1nc(N2CCN(CCC3NC(=O)c4ccccc43)CC2)sc1C
InChIKey: RTOJYNJWSUUREU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.5, ALogP 2.76, HBA 5, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=C(O)c1cc(O)c(O)c(CP(=O)(O)O)c1
InChIKey: FBADBTVHLVCADM-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) purified from Escherichia coli
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 248.13, ALogP 0.47, HBA 4, HBD 5, PSA 135.29, QED 0.39
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
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: 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 = 7.8 nM (pChEMBL 8.109999656677246)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat brain 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.1549 nM (pChEMBL 9.8100004196167)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue with [3H]8-OH-DPAT
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of Angiotensin I converting enzyme.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): CS[C@H]1CC(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@@H](N)Cc2c[nH]c3ccccc23)C1
InChIKey: OCMWWQQXGMTNQL-KOCHTHTNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.72, ALogP 0.54, HBA 7, HBD 6, PSA 200.71, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cnc3cc(Br)ccc23)cc1
InChIKey: DCWUWJBJOHDJGB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.41, ALogP 4.52, HBA 6, HBD 2, PSA 108.83, QED 0.26
Compound (SMILES): O=C(O)c1ccc(O)c(O)c1
InChIKey: YQUVCSBJEUQKSH-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) purified from Escherichia coli
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): O=C(O)c1cc(O)c(O)c(CCP(=O)(O)O)c1
InChIKey: RPEHOQPIOJRIRA-UHFFFAOYSA-N
Target: 3-dehydroquinate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07639
Assay: Inhibition constant for binding to Zn2+ form of 3-dehydroquinate synthase (DHQ) purified from Escherichia coli
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 262.15, ALogP 0.52, HBA 4, HBD 5, PSA 135.29, QED 0.39
Compound (SMILES): CCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HCXMHVNDWSXYKX-AFBVCZJXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 664.79, ALogP 1.11, HBA 7, HBD 6, PSA 203.79, QED 0.14
Compound (SMILES): CCc1cccc2c(N(Cc3ccccc3)S(=O)(=O)c3ccc(OC)cc3)c(C(=O)NO)cnc12
InChIKey: OMMFNEZCURCLPN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease 9 (MMP-9).
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.55, ALogP 3.95, HBA 3, HBD 4, PSA 82.19, QED 0.44
Compound (SMILES): CS[C@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ILPFXXPKWUDSBN-LFGITCQGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 650.76, ALogP 0.72, HBA 7, HBD 6, PSA 203.79, QED 0.15
Compound (SMILES): CCCS[C@@H]1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CJJASUCBPBCZIK-UFEOFEBPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 678.81, ALogP 1.5, HBA 7, HBD 6, PSA 203.79, QED 0.13