lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccccn1
InChIKey: XYESCZMPXGBLQS-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): c1ccc(CCCNCCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: RVOPIBKTACJLBU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit the neurotransmitter serotonin-5-HT reuptake system using [3H]5-HT as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.58, ALogP 4.99, HBA 3, HBD 2, PSA 33.29, QED 0.37
Compound (SMILES): CN(CCCc1ccccc1)CCN(C)CCOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: DXNDRYLYGFMZSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit the neurotransmitter serotonin-5-HT reuptake system using [3H]5-HT as radioligand
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.59, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.34
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: FZNAHMCHZCQZQS-XFFFQUFHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 3397.74
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: CFAZBYUVDNHVPR-QSYGZYCESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 3282.6
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: ZAEWNVLHJIPMOU-IXNLUFIJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 3211.53
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)C(F)(F)F)O[C@]13C2
InChIKey: AGCVSCGKRJZOKJ-ULLNTPICSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 412.24
Compound (SMILES): Cc1oc(C2NCC(O)C2O)cc1C(=O)OC(C)C
InChIKey: WUHCEDIWTMBUQC-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 269.3, ALogP 0.52, HBA 6, HBD 3, PSA 91.93, QED 0.69
Compound (SMILES): Fc1ccc(C(OCCNCCNCCCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: GXTFRBHYDBALAX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit the neurotransmitter serotonin-5-HT reuptake system using [3H]5-HT as radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.54, ALogP 4.88, HBA 3, HBD 2, PSA 33.29, QED 0.38
Compound (SMILES): O=C(O)C[C@H]1CN[C@@H]1C(=O)O
InChIKey: FQUPICCTRPWMDZ-UCORVYFPSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Compound was tested in vitro for binding affinity against mGluR1a metabotropic glutamate receptor, using [3H]glutamate as the radioligand.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 159.14, ALogP -0.87, HBA 3, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): Oc1ccc2c(c1)S[C@H](c1cccs1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: UTNNZWWKLIJITH-LOSJGSFVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 453.63, ALogP 6.29, HBA 6, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(C)c2)c1
InChIKey: VNNVOYRMHLWWGK-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 481.99, ALogP 4.9, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)CCc2ccccc2)c1
InChIKey: RLEJHLSMYJWTRJ-ZQHSETAFSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 439.95, ALogP 4.06, HBA 7, HBD 3, PSA 126.01, QED 0.34
Compound (SMILES): O=C1Cc2ccccc2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: GVEWBUJRQFIULE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.57, ALogP 3.42, HBA 6, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): CCOC(=O)n1c2ccccc2c(=O)n1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FWRZTTGLYSGBCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 479.61, ALogP 4.02, HBA 9, HBD 0, PSA 72.6, QED 0.37
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC(F)(F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: MDSDVWDJDZWTQV-MHQWKZKDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 661.75, ALogP 1.38, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): COC(=O)c1cc(C2NCC(O)C2O)oc1C
InChIKey: PWMHDFWOBAXQDM-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-Fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 241.24, ALogP -0.26, HBA 6, HBD 3, PSA 91.93, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccsc1)c1cccnc1
InChIKey: VLZKMLJXVJDPBY-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 215.28, ALogP 3.04, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccco1)c1cccnc1
InChIKey: HTGZMQHTNOCVLZ-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccccn1
InChIKey: SCYJTOXGAXKLKG-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 215.28, ALogP 3.04, HBA 3, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](N)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: GZTQTNKCARBIQC-KWBMWPQYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against porcine renin
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 659.83, ALogP 2.06, HBA 7, HBD 6, PSA 192.51, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccoc1)c1ccccn1
InChIKey: ZFRJFPQCEJIXOD-SNAWJCMRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against cyclooxygenase-2 in micc
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: WSSLYXDIOXIGHB-UYFSSDKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against porcine renin
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 749.96, ALogP 3.89, HBA 7, HBD 6, PSA 178.52, QED 0.07
Compound (SMILES): Oc1ccc(C[C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DUNNSQNKGZRPRD-IZLXSDGUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.63, ALogP 5.8, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): NC1=Nc2cc(F)ccc2[C@H]2CCC[C@@H]12
InChIKey: NSWDXQMWPVCXFH-PSASIEDQSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 204.25, ALogP 2.71, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)N=C(N)[C@@H]1CCC[C@H]21
InChIKey: CROWINHTEQAOOL-MWLCHTKSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 200.28, ALogP 2.88, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cc(OC)c(OC)c(OC)c2)c1
InChIKey: QYMYUAYALRNHHU-ULIFNZDWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 558.04, ALogP 4.61, HBA 11, HBD 2, PSA 159.77, QED 0.18
Compound (SMILES): COc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
InChIKey: AMRJLVLSJYMBDX-VHSXEESVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 216.28, ALogP 2.58, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC=C[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: VLBZYSGENGZHRB-YOAIMQRKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 623.76, ALogP 0.91, HBA 8, HBD 4, PSA 179.56, QED 0.17
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)CC
InChIKey: LHYXNPHHRXIDQE-QAYAXSEVSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 641.81, ALogP 1.77, HBA 8, HBD 4, PSA 179.56, QED 0.21
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: XITOBPDXYLJVKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 434.61, ALogP 4.29, HBA 5, HBD 0, PSA 39.68, QED 0.54
Compound (SMILES): Nc1oc2ccccc2c(=O)c1C=O
InChIKey: TVGIYZVZBKAJRR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 189.17, ALogP 1.19, HBA 4, HBD 1, PSA 73.3, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCB(O)O
InChIKey: FFSNERICBHITBH-IUCAKERBSA-N
Target: Glutathionylspermidine synthase (SINGLE PROTEIN), Crithidia fasciculata
UniProt: P90518
Assay: Inhibition constant was evaluated against enzyme Glutathionylspermidine Synthetase wild-type enzyme
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 317.15
Compound (SMILES): N[C@@H](CCB(O)O)C(=O)O
InChIKey: KSYFGBKMRXVJSG-VKHMYHEASA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of GGT1 (unknown origin) transpeptidation assessed as inhibition constant using L-GpNA as substrate in presence of Gly-Gly
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 146.94
Compound (SMILES): CC(C)(C)OC(=O)NCCCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: JFHXHXHAEOMQFY-UGGKNOJYSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.27
Compound (SMILES): COC(=O)[C@H](CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C)NC(=O)OCc1ccccc1
InChIKey: RBKFMAWKZUHSHN-QJZTVDBMSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.32
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)c2ccccc2)Cc2ccccc2)c1
InChIKey: WQKMYKOCGFEROI-XAHDOWKMSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 530.03, ALogP 5.88, HBA 8, HBD 2, PSA 132.08, QED 0.15
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: KZJJPWMLHGEQSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 419.55, ALogP 3.61, HBA 7, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(CN)cc3)C(=O)N(C)C3CCCC3)ccc2c1
InChIKey: BDMUHVMXOXBHES-SANMLTNESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards bovine trypsin was evaluated in vitro
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 495.65, ALogP 3.6, HBA 5, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): CCC(C)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: YLERTPVDPYZKJN-ZTPVPOQDSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibitory activity against Porcine renin
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 644.82, ALogP 3.12, HBA 6, HBD 5, PSA 166.49, QED 0.13
Compound (SMILES): O=C(/C=C(\O)c1cccc(Cc2ccccc2F)c1)C(=O)N1CCN(C(=O)C(=O)/C=C(\O)c2cccc(Cc3ccccc3F)c2)CC1
InChIKey: DPSZPCPLWRZVLD-DQWRGTGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 650.68, ALogP 5.45, HBA 6, HBD 2, PSA 115.22, QED 0.13
Compound (SMILES): O=C(/C=C/c1cccs1)c1cccs1
InChIKey: WCAGHDMFZMUUPQ-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 220.32, ALogP 3.71, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC1NC[C@@H](O)[C@H](O)C1O
InChIKey: VYOCYWDJTQRZLC-IJBOSRHISA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-L-fucosidase of bovine epididymis expressed as Ki
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): CCCCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MYHNQMLUZIOCBC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 type-1 receptor in Oryctolagus cuniculus (rabbit) aorta in presence of bovine serum albumin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 555.51, ALogP 5.03, HBA 7, HBD 1, PSA 94.28, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: NQDZHCIZNKWUMC-HWQSLELRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Dissociation constant for peptide inhibitor binding to HER2 receptor
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1431.64
Compound (SMILES): COS(C)(=O)=O
InChIKey: MBABOKRGFJTBAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 110.13, ALogP -0.41, HBA 3, HBD 0, PSA 43.37, QED 0.43
Compound (SMILES): NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIKey: SUHGRZPINGKYNV-HUUCEWRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration required to inhibit 50% dopamine receptor D2 in a cell free homogenate of intermediate lobe of pituitary gland
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 271.32, ALogP 2.41, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: DBPWSSGDRRHUNT-CEGNMAFCSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 330.47, ALogP 3.84, HBA 3, HBD 1, PSA 54.37, QED 0.79
Compound (SMILES): COc1cc2cc(CC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: AYOVUIXQJZGKMG-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.58, ALogP 5.52, HBA 3, HBD 0, PSA 18.46, QED 0.51
Compound (SMILES): C=CCN(C)C[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: JJNYVWDKXCESON-GGYWPGCISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 331.46, ALogP 3.78, HBA 4, HBD 2, PSA 52.93, QED 0.64
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(CN)cc2)C(=O)N(C)C2CCCC2)cc1
InChIKey: OCNNJTUMWFGWAC-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards bovine trypsin was evaluated in vitro
Measurement: Ki = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 457.64, ALogP 3.39, HBA 4, HBD 2, PSA 92.5, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(F)cc2)c1
InChIKey: RNAPBKRIXYBLAL-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 485.95, ALogP 4.73, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)c4ccccc4)O[C@]13C2
InChIKey: USGIIRFFLYDFSN-MESKKRNCSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.34
Compound (SMILES): COC(=O)[C@H](CCCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C)NC(=O)OCc1ccccc1
InChIKey: KHIWPYCRQRGVSL-HISCGEQUSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.35
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CCC[C@H](N)C(=O)O)O[C@]13C2
InChIKey: NSHVVCAKDSSVHV-FCXHOERTSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 295.19
Compound (SMILES): CCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZOWDYQLVMFRFBS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.95, ALogP 4.54, HBA 7, HBD 1, PSA 94.28, QED 0.38
Compound (SMILES): COc1cc2cc(C(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: GJTYBLOKLIQCEP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.58, ALogP 5.01, HBA 4, HBD 1, PSA 38.69, QED 0.58
Compound (SMILES): COc1cc2cc(C(=O)CC3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: KGFXAMAWCSOHDN-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.57, ALogP 5.47, HBA 4, HBD 0, PSA 35.53, QED 0.29
Compound (SMILES): COc1cc2cc(C(=O)CC3(O)CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: QLTCZHSEZRTBEP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 440.59, ALogP 4.66, HBA 5, HBD 1, PSA 55.76, QED 0.43
Compound (SMILES): CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
InChIKey: PCTRYMLLRKWXGF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 304.39, ALogP 3.15, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc21
InChIKey: URQVSIAMYVDWTE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 451.59, ALogP 3.83, HBA 7, HBD 1, PSA 69.16, QED 0.33
Compound (SMILES): COc1cc2cc(C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-]
InChIKey: RUESEZZEFPXECU-AAKIMCHBSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro reversal of vecuronium-induced block in isolated guinea pig hemi-diaphragm.
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.56, ALogP 5.74, HBA 3, HBD 0, PSA 18.46, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)S[C@H](CC1CCCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: KFAQEVOHKOACDL-IZLXSDGUSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.68, ALogP 6.82, HBA 5, HBD 1, PSA 41.93, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc2ccc(O)cc2s1
InChIKey: XRZYWSVMYHEQPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: 50% inhibition of human carbonic anhydrase II assayed by CO2 hydration catalyzed by human erythrocytes
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 229.28, ALogP 1.25, HBA 4, HBD 2, PSA 80.39, QED 0.77
Compound (SMILES): CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIKey: NNJPGOLRFBJNIW-HNNXBMFYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 834.47 nM (pChEMBL 6.078999996185303)
Descriptors: MW 371.43, ALogP 2.95, HBA 6, HBD 1, PSA 66.02, QED 0.87
Compound (SMILES): Oc1ccc2c(c1)S[C@H](CC1CCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: LYGFMXPMAQKVFA-SXOMAYOGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 453.65, ALogP 6.43, HBA 5, HBD 1, PSA 41.93, QED 0.52
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2cn(Cc3cccc4ccccc34)cc21
InChIKey: HSGYYWSMLDCHQO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Displacement of [3H]5-[(3-hydroxypropyl)thio]-3-methyl-1-[2-(methyl-t)propyl-2,3-t2]-6-(1-naphthalenylmethyl)-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione from human MCT1 expressed in INS1 cell membrane
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 361.44, ALogP 3.36, HBA 5, HBD 0, PSA 48.93, QED 0.56
Compound (SMILES): O=C1c2ccccc2CCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: XUBYSOXUXGRFJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity was measured on serotonergic 5-hydroxytryptamine 1A receptor by displacement of [3H]- tetralin
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 420.58, ALogP 3.9, HBA 5, HBD 0, PSA 39.68, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(Cl)cc2)c1
InChIKey: STBITGWQRNYHAS-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 502.41, ALogP 5.24, HBA 8, HBD 2, PSA 132.08, QED 0.23
Compound (SMILES): Oc1ccc2c(c1)S[C@H](C1CCCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: YDDKFGNAKZTILR-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.65, ALogP 6.43, HBA 5, HBD 1, PSA 41.93, QED 0.55
Compound (SMILES): Oc1ccc2c(c1)S[C@H](C1CCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: AHXSKOONHHFRDE-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 439.62, ALogP 6.04, HBA 5, HBD 1, PSA 41.93, QED 0.59
Compound (SMILES): CC(C)(C)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: MCRPJSKNOHRSAO-ZEQRLZLVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.61, ALogP 5.9, HBA 5, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3cccc(F)c3)CC1)CC2
InChIKey: LRAKDNHVXFFUJJ-KVSPAWLASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.58, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.65
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4c(c3)NC(=O)CO4)CC1)CC2
InChIKey: GPTQQMCUGXMPIE-OGAOHHHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.59, ALogP 3.67, HBA 5, HBD 2, PSA 94.46, QED 0.69
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1C[C@]12C(=O)N1[C@@H](C(=O)O)C(C)(C)S(=O)(=O)[C@@H]12
InChIKey: DLHDQLOBEVYACK-RRUOHSGJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.55
Compound (SMILES): COc1cccc(C2Cc3c(ccc(O)c3O)[C@H](CN)O2)c1
InChIKey: GKRQKKOXKDSLTJ-LYKKTTPLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 301.34, ALogP 2.42, HBA 5, HBD 3, PSA 84.94, QED 0.76
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(Cl)c2)c1
InChIKey: ZLNBIJYBRWCTSE-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 502.41, ALogP 5.24, HBA 8, HBD 2, PSA 132.08, QED 0.23
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2Cl)c1
InChIKey: ZWVWVSNBUVICLD-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 502.41, ALogP 5.24, HBA 8, HBD 2, PSA 132.08, QED 0.23
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)CC2
InChIKey: MBVUGYVCCHAKHM-WBANQOEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 440.59, ALogP 4.82, HBA 3, HBD 2, PSA 71.92, QED 0.6
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)CC2
InChIKey: WXWUAAQDRLQFOP-OKDASEJXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.6, ALogP 4.89, HBA 4, HBD 1, PSA 69.02, QED 0.6
Compound (SMILES): CC(C)C[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: LFBWFMJHBAJPDC-RPBOFIJWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.61, ALogP 5.9, HBA 5, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): O=C(O)c1cc(=O)c2ccccc2o1
InChIKey: RVMGXWBCQGAWBR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.74
Compound (SMILES): O=Cc1coc2ccc(-c3ccc(-c4ccccc4)cc3)cc2c1=O
InChIKey: QOBBBRPQAGZNPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Compound was tested for selectivity against human T cell protein tyrosine phosphatase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 326.35, ALogP 4.94, HBA 3, HBD 0, PSA 47.28, QED 0.5
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RKLMJYJBGYXOFV-PEAQOHSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity against [3H]DAMGO binding to Opioid receptor mu 1 in rat brain membranes
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccc4ccccc4c3)CC1)CC2
InChIKey: AOMCGXSEEARDEI-FXBOJIBUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 451.61, ALogP 5.49, HBA 3, HBD 1, PSA 56.13, QED 0.56
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: HFBVVHIYZPADFA-AXXKPAGNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against porcine renin
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 729.97, ALogP 3.74, HBA 7, HBD 6, PSA 178.52, QED 0.09
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)COc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: XQSHLXBQFWUOQZ-UYFSSDKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against porcine renin
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 793.97, ALogP 3.3, HBA 8, HBD 6, PSA 204.82, QED 0.06
Compound (SMILES): CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: LIPSORCRFXBDBF-ITHRCTNCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against porcine renin
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 759.95, ALogP 3.62, HBA 8, HBD 6, PSA 204.82, QED 0.09
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ccccc34)CC1)CC2
InChIKey: WNRHLKXILALELE-MGFGWZDJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.61, ALogP 5.49, HBA 3, HBD 1, PSA 56.13, QED 0.56
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1C2CN
InChIKey: DTEPCKRLYVEVEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 239.32, ALogP 2.69, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCC1c2ccccc2Cc2cc(CCCc3ccccc3)ccc21
InChIKey: QOBMUVKZVJNUHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 327.47, ALogP 4.86, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): CC1(C)[C@H](C(=O)O)N2C(=O)[C@@]3(C[C@@H]3OC3CCCCC3)[C@H]2S1(=O)=O
InChIKey: KBFIEDQJOLWBJX-WYURAEBNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 357.43, ALogP 0.92, HBA 5, HBD 1, PSA 100.98, QED 0.75
Compound (SMILES): OCCCNC[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: CUYXSVNDDNBRBL-ZVAWYAOSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 335.44, ALogP 2.63, HBA 5, HBD 4, PSA 81.95, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cc(OC)cc(OC)c2)c1
InChIKey: KTHGNVBVZSCZCA-QNEJGDQOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 528.01, ALogP 4.61, HBA 10, HBD 2, PSA 150.54, QED 0.21
Compound (SMILES): COC(=O)[C@@H](N)CCCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: QBKQGWDXYZEMCM-AHBJDQSVSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.22
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CCC[C@H](NC(=O)OCc4ccccc4)C(=O)O)O[C@]13C2
InChIKey: FHCNWGUGEMCQCL-QJZTVDBMSA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.32
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: FZFSGHGYRFYVLJ-JEIPZWNWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 535.96, ALogP 5.61, HBA 8, HBD 2, PSA 132.08, QED 0.21
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(N3)C2C(=O)CC)cc1
InChIKey: MKXUKRGNCYWSRF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 283.42, ALogP 3.92, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(C2C(=O)CC)N3C)cc1
InChIKey: VVOZLVLHXLAANQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 297.44, ALogP 4.27, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccncc2)c1
InChIKey: QVZMTKPFUHBAMZ-QVIHXGFCSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.95, ALogP 3.98, HBA 9, HBD 2, PSA 144.97, QED 0.27
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc3ccccc3c2)c1
InChIKey: CQFMELLTAQITFP-JEIPZWNWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 518.02, ALogP 5.74, HBA 8, HBD 2, PSA 132.08, QED 0.16
Compound (SMILES): NC[C@@H]1OC(CCc2ccccc2)Cc2c1ccc(O)c2O
InChIKey: KIARRRIAGXQGBT-RUINGEJQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 299.37, ALogP 2.67, HBA 4, HBD 3, PSA 75.71, QED 0.76
Compound (SMILES): C#CCN(C)C[C@@H]1OC(C2CCCCC2)Cc2c1ccc(O)c2O
InChIKey: ORJBNDRHLGFVFW-GGYWPGCISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 329.44, ALogP 3.23, HBA 4, HBD 2, PSA 52.93, QED 0.66
Compound (SMILES): O=c1ccoc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc12
InChIKey: NVGYZBZAFVGARK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its inhibitory effect on the binding profile in Dopamine receptor D2 using [3H]haloperidol in rat brain.
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 365.43, ALogP 2.78, HBA 6, HBD 0, PSA 58.81, QED 0.63
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(C)cc2)c1
InChIKey: KLISWJNSCMENKW-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.99, ALogP 4.9, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): C=Cc1ccc(C2CC3CCC(N3)C2C(=O)CC)cc1
InChIKey: VFCJGOUGTYVWPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 269.39, ALogP 3.53, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCCCc1nn(-c2ccccc2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GBHDXMPLOOJUQY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing 125I[Sar, ILe8 ]AII radioligand in rabbit aorta membrane without using bovine serum albumin (BSA)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 493.62, ALogP 5.4, HBA 7, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): Oc1ccc2c(c1)S[C@H](c1ccco1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: LHVMXQSKFYKIGY-LOSJGSFVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 437.56, ALogP 5.82, HBA 6, HBD 1, PSA 55.07, QED 0.52
Compound (SMILES): Oc1ccc2c(c1)S[C@H](c1cccnc1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: ZVGTXIRTLQSZBT-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 8254 nM (pChEMBL 5.079999923706055)
Descriptors: MW 448.59, ALogP 5.62, HBA 6, HBD 1, PSA 54.82, QED 0.53
Compound (SMILES): N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3cccc4ncccc34)CC1)CC2
InChIKey: REDQYSRGGWSYHE-OKDASEJXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.6, ALogP 4.89, HBA 4, HBD 1, PSA 69.02, QED 0.6
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)C(C)C)Cc2ccccc2)c1
InChIKey: NGJTWMLGMSPEFY-QNEJGDQOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 496.02, ALogP 5.22, HBA 8, HBD 2, PSA 132.08, QED 0.22
Compound (SMILES): CC1(C)C2CC[C@]3(C)OB(CC[C@H](N)C(=O)NS(=O)(=O)c4ccc(N)cc4)O[C@]13C2
InChIKey: NBYVMXSOCPQVTR-IEXJWBJASA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.36