lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=CC(O)C(O)C(O)C(=N)CO
InChIKey: RIWZTNVZBPWVSW-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity (competitive) against alpha-L-fucosidase from bovine kidney
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 176.17, ALogP -2.27, HBA 6, HBD 6, PSA 128.62, QED 0.26
Compound (SMILES): Oc1ccc([C@@H]2Sc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YFBBUNQHPDYKHQ-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human recombinant Estrogen receptor alpha was determined
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): Oc1ccc2c(c1)S[C@@H](c1ccccc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: WGDOPZQMRJSAPD-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human recombinant Estrogen receptor alpha was determined
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 447.6, ALogP 6.22, HBA 5, HBD 1, PSA 41.93, QED 0.49
Compound (SMILES): OC1CCCC2c3ccc[n+](CCc4ccccc4)c3CCC12
InChIKey: BPKKHYFGTSUNIU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 308.44, ALogP 3.41, HBA 1, HBD 1, PSA 24.11, QED 0.86
Compound (SMILES): CCCC[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: AMVOCAFZNUMROI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 260.4, ALogP 2.97, HBA 1, HBD 1, PSA 24.11, QED 0.83
Compound (SMILES): CC[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: VLNXDCRXDURMEC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 232.35, ALogP 2.18, HBA 1, HBD 1, PSA 24.11, QED 0.74
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc([N+](=O)[O-])[nH]3)cc21
InChIKey: SSSVZQDFTSCDPK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 287.28, ALogP 3.39, HBA 4, HBD 2, PSA 97.26, QED 0.65
Compound (SMILES): COc1cc2c(cn1)C1NCCC1CC2
InChIKey: PXBSPNGMNRTLCH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Compound was evaluated for agonist activity against activated human recombinant Nicotinic acetylcholine receptor alpha2-beta4 in Xenopus Oocytes
Measurement: EC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 204.27, ALogP 1.69, HBA 3, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@H](C(=O)NO)C1
InChIKey: OHXGDHOUMNKSMG-BQBZGAKWSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 262.27, ALogP 0.26, HBA 7, HBD 3, PSA 118.95, QED 0.53
Compound (SMILES): CCC(CC)NC(=O)NC1CCCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C1=O
InChIKey: MDTBEWVYKFAVOG-JTGDWONASA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 624.74, ALogP 0.42, HBA 7, HBD 6, PSA 214.55, QED 0.14
Compound (SMILES): CCC(CC)NC(=O)NCC(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: IUEUCSCRAIFQMM-FHWLQOOXSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 584.67, ALogP -0.45, HBA 7, HBD 7, PSA 223.34, QED 0.12
Compound (SMILES): CCC(CC)NC(=O)C[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: ZJQJXSUKJLLVKD-LDVJMBRRSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 639.79, ALogP 1.42, HBA 7, HBD 6, PSA 211.31, QED 0.13
Compound (SMILES): COc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GGMUVWGZVYLWFZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 426.44, ALogP 3.64, HBA 7, HBD 2, PSA 118.81, QED 0.43
Compound (SMILES): C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1S
InChIKey: FFQHZVCTOADGQE-FQJSGBEDSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Compound was tested for inhibitory activity (competitive) against alpha-L-fucosidase from bovine kidney
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 180.22, ALogP -1.26, HBA 5, HBD 4, PSA 69.92, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](c2c[nH]c4ccc(O)cc24)C3)CC1
InChIKey: DKMPNHJOVOVCMF-VSHVGKGISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 552.55, ALogP 7.28, HBA 3, HBD 3, PSA 68.36, QED 0.28
Compound (SMILES): C[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: WKJSEVFCXKUIJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 218.32, ALogP 1.7, HBA 1, HBD 1, PSA 24.11, QED 0.66
Compound (SMILES): CCCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UDTXFQIFKYJPKN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 466.55, ALogP 5.36, HBA 6, HBD 2, PSA 109.58, QED 0.28
Compound (SMILES): Cc1ccc([C@H]2CNCCc3cc(O)c(O)cc32)cc1
InChIKey: WJMADXZTZHFLMN-OAHLLOKOSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Effective concentration required to stimulate Adenylate cyclase
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 269.34, ALogP 2.68, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): CC(C)C[C@H](/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: PBGWAVOGQYCEPE-UDYGKFQRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against Aminopeptidase M
Measurement: Ki = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 324.45, ALogP 1.74, HBA 4, HBD 4, PSA 95.91, QED 0.33
Compound (SMILES): CC(C)CC/N=C(\S)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: RQARNQFDLQGIQU-KGLIPLIRSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory activity against Leucine aminopeptidase
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 280.44, ALogP 2.29, HBA 3, HBD 3, PSA 58.61, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)[C@H](S)[C@@H](N)Cc1ccccc1
InChIKey: RCNIJPUWEALHAZ-UONOGXRCSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against Aminopeptidase M
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 280.44, ALogP 2.02, HBA 3, HBD 3, PSA 55.12, QED 0.67
Compound (SMILES): CC(C)CCNC(=O)[C@@H](S)[C@H](N)Cc1ccccc1
InChIKey: RCNIJPUWEALHAZ-KGLIPLIRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against Aminopeptidase M
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 280.44, ALogP 2.02, HBA 3, HBD 3, PSA 55.12, QED 0.67
Compound (SMILES): Nc1ccc(C(=O)N[C@@H](CCP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: FWKKEMLVTMHUPM-RYUDHWBXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Compound was evaluated for its ability to inhibit Glutamate carboxypeptidase-II using N-acetyl-L-aspartyl-[3H]L-glutamate as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 432.32, ALogP 0.36, HBA 7, HBD 6, PSA 213.55, QED 0.2
Compound (SMILES): COc1ccc(-n2nc(C(=O)CCCO[N+](=O)[O-])cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: KHRAUOJCUCLLJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition concentration of prostaglandin G/H synthase 1 in human blood
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 459.48, ALogP 3.12, HBA 9, HBD 0, PSA 130.63, QED 0.2
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)C(C)C
InChIKey: AQBCDIPFESZHSZ-KKYXJMJZSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 654.76, ALogP -0.64, HBA 8, HBD 7, PSA 240.41, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1
InChIKey: ZOLCDBJAUYIOTD-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.63, ALogP 3.51, HBA 6, HBD 3, PSA 103.89, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c(O)nc34)CC2)cc1
InChIKey: SCWJRUNVWHPJGD-INIZCTEOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 476.56, ALogP 1.46, HBA 8, HBD 4, PSA 137.01, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccccc3)cc2C(=O)NO)cc1
InChIKey: MWNWUYJAANVQLN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc[nH]3)cc21
InChIKey: SMKZYKBPVNAOJL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 242.28, ALogP 3.48, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](CC(=O)NO)C1
InChIKey: FBYMTNKHOYHJPZ-HTQZYQBOSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 274.28, ALogP 0.42, HBA 7, HBD 3, PSA 118.95, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](CC(=O)O)C1
InChIKey: WTRDNXZHKGNFAR-JGVFFNPUSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 73200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 259.27, ALogP 1, HBA 6, HBD 2, PSA 106.92, QED 0.8
Compound (SMILES): CCC(CC)NC(=O)NC1CCN([C@@H](CC(=O)N2CCCC2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C1=O
InChIKey: WPJOSDRKMMGXIN-KTYMLHDXSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 610.71, ALogP 0.03, HBA 7, HBD 6, PSA 214.55, QED 0.14
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc5c(c4)OCO5)c(=O)n3c2CN(C)CCc2ccccc2)cc1
InChIKey: CLDRZEYGDIJNNB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 630.72, ALogP 6.74, HBA 8, HBD 0, PSA 70.23, QED 0.17
Compound (SMILES): COc1ccc(-c2nc3n(Cc4ccccc4F)c(C)c(-c4ccc5c(c4)OCO5)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: UCBBCUZQHWJMSM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 631.71, ALogP 6.13, HBA 9, HBD 0, PSA 83.12, QED 0.18
Compound (SMILES): CCC(CC)OC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: OPFPCFWGSCFDAB-IBPRQYQWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 641.76, ALogP 1.39, HBA 8, HBD 6, PSA 220.54, QED 0.13
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1I
InChIKey: XMYFNJCFYZLWBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 332.55, ALogP 1.17, HBA 3, HBD 2, PSA 86.18, QED 0.6
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1Br
InChIKey: YJUGISJKPREUNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 285.55, ALogP 1.33, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4c(c3)OCO4)cccc12
InChIKey: KLSQLPPWRNNDEX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.43, ALogP 3.44, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl
InChIKey: DVZMRTJKNJKEGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 241.1, ALogP 1.22, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1I
InChIKey: KDXNVSMWRXCNMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition constant determined against human cloned carbonic anhydrase I
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 316.09, ALogP 0.66, HBA 3, HBD 2, PSA 86.18, QED 0.59
Compound (SMILES): CC(C)C[C@H](N)C(C)S
InChIKey: VVRZWDGVKQRPOJ-MLWJPKLSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity against Aminopeptidase M
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 147.29, ALogP 1.68, HBA 2, HBD 2, PSA 26.02, QED 0.58
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: ICXHSKRYFGHTBQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.56, ALogP 4.12, HBA 10, HBD 1, PSA 109.23, QED 0.34
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1cccc2c1c(CN1CCCC1)cn2Cc1c(Cl)cccc1Cl)C(=O)NCCN1CCCC1
InChIKey: SSFAFRVEKKGDMY-PXLJZGITSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 797.78, ALogP 5.65, HBA 7, HBD 5, PSA 136.76, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: CZYVJSTWDMVAFM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 506.38, ALogP 3.68, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): CCn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2
InChIKey: YIRFZHWBRXPHQF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 295.34, ALogP 3.84, HBA 4, HBD 1, PSA 67.05, QED 0.91
Compound (SMILES): CCN(CC)Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)c(C(=O)NO)c1
InChIKey: WRNMBFWQBKEBIX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 511.64, ALogP 4.36, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21
InChIKey: KUBMCHJRDVLYFG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 267.29, ALogP 3.35, HBA 3, HBD 2, PSA 77.91, QED 0.83
Compound (SMILES): COCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CQVYWHLMVCYJCP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 454.49, ALogP 3.82, HBA 7, HBD 2, PSA 118.81, QED 0.37
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1cccs1
InChIKey: UGQKTFOQVIKHAZ-PXLJZGITSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 796.77, ALogP 6.81, HBA 7, HBD 5, PSA 133.52, QED 0.08
Compound (SMILES): CCC(CC)NC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C
InChIKey: HYFSMUBVIBQRAP-CIEVZJJWSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 626.75, ALogP 0.57, HBA 7, HBD 7, PSA 223.34, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N1CCCC1)NC(=O)[C@@H](NC(=O)NC(C)C)C(C)C)C(=O)O
InChIKey: SENHIAHLPVAMCW-OZIGNCPNSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 598.7, ALogP -0.21, HBA 7, HBD 7, PSA 223.34, QED 0.12
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCCN1CCCC1
InChIKey: RIJAAKYEDMTTFZ-ZPGRZCPFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 797.78, ALogP 5.65, HBA 7, HBD 5, PSA 136.76, QED 0.1
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCCc1ccccn1
InChIKey: GMUQQJNPGHVYLU-BCRBLDSWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 805.76, ALogP 6.19, HBA 7, HBD 5, PSA 146.41, QED 0.08
Compound (SMILES): CCOc1nc2ccc(C(=O)O)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AQDWXPCSGHBQDB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=O)N2
InChIKey: JMUPKDBUVCZLQS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]R5020 from human PR in human T47D cells by whole cell assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 281.31, ALogP 3.36, HBA 4, HBD 1, PSA 67.05, QED 0.87
Compound (SMILES): CCSCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GMADPUHQLYODDU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.56, ALogP 4.88, HBA 7, HBD 2, PSA 109.58, QED 0.33
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCCc1ccccc1
InChIKey: ICVPQEZUCKYNER-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Ability to inhibit the binding of [3H]S-(p-F-Phe)-homoarginine-L-homoarginine-KY-NH2 to thrombin receptor on the membranes of CHRF-288-11 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 804.77, ALogP 6.8, HBA 6, HBD 5, PSA 133.52, QED 0.07
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](C(=O)NO)C1
InChIKey: CJIKFXCNDDQKNZ-RNFRBKRXSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 260.26, ALogP 0.03, HBA 7, HBD 3, PSA 118.95, QED 0.4
Compound (SMILES): NCCCC[C@@H](N)CO
InChIKey: LTGPFZWZZNUIIK-ZCFIWIBFSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 132.21, ALogP -0.57, HBA 3, HBD 3, PSA 72.27, QED 0.44
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nsnc2c1
InChIKey: LQKHSTBTPGBUTB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Potency at Endothelin A receptor was determined
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.54, ALogP 5.58, HBA 8, HBD 1, PSA 95.7, QED 0.32
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: ZDRROEWAOPXRJQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 657.59, ALogP 7.52, HBA 5, HBD 2, PSA 95.94, QED 0.12
Compound (SMILES): CCOc1noc2c1CNCCC2
InChIKey: JGSYDDJSPMMTRM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In Vitro evaluation activity at the cloned Human Muscarinic acetylcholine receptor M1 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): C#CCOc1noc2c1CNCCC2
InChIKey: VBFXRCFWGDRJKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In Vitro evaluation activity at the cloned Human Muscarinic acetylcholine receptor M1 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 192.22, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.7
Compound (SMILES): CSCC[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCN=C(N)N)C1=O
InChIKey: POLGJSDALVZOTP-WOJBJXKFSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 500.67, ALogP 1.59, HBA 5, HBD 3, PSA 134.12, QED 0.2
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: UDLSEQDYARNKTL-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 409.53, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C=C[C@H](C(=O)NO)C1
InChIKey: CJIKFXCNDDQKNZ-BQBZGAKWSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 260.26, ALogP 0.03, HBA 7, HBD 3, PSA 118.95, QED 0.4
Compound (SMILES): CCC(CC)CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: WWMSUBWBUOUIQP-OYSWMMLKSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 639.79, ALogP 1.42, HBA 7, HBD 6, PSA 211.31, QED 0.13
Compound (SMILES): CCOc1nc2c(C(=O)O)cccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XJPCWWZBWJLUBH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc3c(c1)OCO3)c(C(=O)O)n2Cc1ccc2nonc2c1
InChIKey: PDDMKQWEOKOAQN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.47, ALogP 5.11, HBA 8, HBD 1, PSA 108.84, QED 0.35
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(C)(C)OC(=O)N3)cc1C#N
InChIKey: CMBBFWANSALAAB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 281.32, ALogP 3.36, HBA 4, HBD 1, PSA 67.05, QED 0.87
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(=O)c1ccccc1I)N2C
InChIKey: AWVUKTXSKOZAJP-RCNMZAFISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Concentration inhibiting [3H]cocaine binding site to rat striatal membranes.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 429.25, ALogP 2.47, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): Clc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1Cl
InChIKey: YKUDVEVHRUJXLV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory activity against recombinant human RAF proto-oncogene serine/threonine-protein kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.25, ALogP 6.11, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccc(C(=O)O)cc3)cc2)c2c(N)ncnc21
InChIKey: WTELJZVTIRTWRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 388.43, ALogP 4.75, HBA 6, HBD 2, PSA 103.26, QED 0.51
Compound (SMILES): CCCCCCOc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(O)c2c1=O
InChIKey: NHFYSGVFQGSRJD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.45, ALogP 4.55, HBA 8, HBD 3, PSA 118.59, QED 0.33
Compound (SMILES): CCCCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(O)c2c1=O
InChIKey: CRMOEFHNSZHGRL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 442.51, ALogP 5.5, HBA 7, HBD 3, PSA 109.36, QED 0.28
Compound (SMILES): CCCCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(O)c2c1=O
InChIKey: NEBMHDLKZDGVBD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 414.45, ALogP 4.72, HBA 7, HBD 3, PSA 109.36, QED 0.36
Compound (SMILES): CCC[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCN=C(N)N)C1=O
InChIKey: IEFMAPABWWXKKY-WOJBJXKFSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.6, ALogP 1.64, HBA 4, HBD 3, PSA 134.12, QED 0.23
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 1D receptor from cloned gorilla membranes expressed in cultured HEK 293 cells
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CC(C)[C@H](C(=O)N1CCC2(CCc3ccccc32)CC1)N1C(=O)N[C@H](CCCN=C(N)N)C1=O
InChIKey: VHTMPVYHFXBEDR-WOJBJXKFSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Tested for the ability to compete with [125I]-CO13 ([125I]-Y-F-K-A-Cha-G-L-dF-R) for binding to C5a anaphylatoxin chemotactic receptor from human neutrophil membrane preparations
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.6, ALogP 1.49, HBA 4, HBD 3, PSA 134.12, QED 0.24
Compound (SMILES): CCOc1nc2cc(C(=O)O)ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WGAVDXWIDUTDIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 440.46, ALogP 4.03, HBA 7, HBD 2, PSA 118.81, QED 0.39
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]
InChIKey: OXCMYAYHXIHQOA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity of compound against angiotensin II AT-2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)o3)cc21
InChIKey: WRAWKFUWOAFTDQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 268.27, ALogP 3.62, HBA 4, HBD 1, PSA 75.26, QED 0.86
Compound (SMILES): CCCSc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GHZXQTZRKKTJBP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.56, ALogP 5.13, HBA 7, HBD 2, PSA 109.58, QED 0.3
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3c[nH]c(C#N)c3)cc21
InChIKey: QCOYBLLEVMJWCT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 ~ 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 267.29, ALogP 3.35, HBA 3, HBD 2, PSA 77.91, QED 0.83
Compound (SMILES): Cn1ccc(C#N)c1-c1ccc2c(c1)C(C)(C)OC(=O)N2
InChIKey: CNNYVJMVCGJJGE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Ability to block progesterone induced alkaline phosphatase activity in T47D human breast cancer cell line
Measurement: IC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 281.32, ALogP 3.36, HBA 4, HBD 1, PSA 67.05, QED 0.87
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
Target: PER-2 beta-lactamase (SINGLE PROTEIN), Citrobacter freundii
UniProt: A2RP81
Assay: Inhibition of Citrobacter freundii PER2 beta lactamase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1
InChIKey: WKAAYYBBGYEZQQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 458.39, ALogP 4.27, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: UKOYDIULRIOVQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.25, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)CC2)cc1OC
InChIKey: HRSJXESMWJIICU-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.65, ALogP 3.52, HBA 7, HBD 3, PSA 113.12, QED 0.28
Compound (SMILES): CCCC(=O)Nc1ccc(-c2nc3n(Cc4ccccc4F)cc(C(=O)OCC)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: KUDRWBVGSLDDLB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 624.72, ALogP 5.34, HBA 9, HBD 1, PSA 110.83, QED 0.18
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c34)C2)cc1
InChIKey: PXGAAXILIXQZCL-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 523.66, ALogP 3.9, HBA 6, HBD 3, PSA 103.89, QED 0.24
Compound (SMILES): CCCCc1c(-c2ccc(O)c(O)c2)oc2c(OC)c(OC)cc(O)c2c1=O
InChIKey: OHAWNBLGBJUSRO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of arachidonate 5-lipoxygenase purified from porcine leukocytes.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 386.4, ALogP 3.94, HBA 7, HBD 3, PSA 109.36, QED 0.55
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(C#N)c(F)cc2O1
InChIKey: MIUIQLYANNVNOE-FUXBKTLASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 265.24, ALogP 1.53, HBA 4, HBD 2, PSA 90.55, QED 0.85
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(F)cc2O1
InChIKey: NXPSMJPWTZNUFO-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 258.22, ALogP 1.8, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2ccc(F)cc2O1
InChIKey: GEMQYFLXUNHMGH-JMCQJSRRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 240.23, ALogP 1.66, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): Cc1cc2nc(CBr)c(-c3ccccc3)nc2cc1C
InChIKey: MMTDBTBWXXXAEZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 327.23, ALogP 4.81, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): CC(C)Oc1noc2c1CNCCC2
InChIKey: XTTVTDWUFDGHOL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: In Vitro evaluation activity at the cloned Human Muscarinic acetylcholine receptor M1 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 196.25, ALogP 1.5, HBA 4, HBD 1, PSA 47.29, QED 0.78
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@H](CC(=O)NO)C1
InChIKey: NITZEITXMRNCEG-JGVFFNPUSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: Inhibitory activity against recombinant human adenylate cyclase 5 expressed in HEK293 cells.
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 276.3, ALogP 0.65, HBA 7, HBD 3, PSA 118.95, QED 0.56
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: HTFLQYCMCPOSAS-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 489.53, ALogP 2.17, HBA 6, HBD 3, PSA 134.57, QED 0.33
Compound (SMILES): CCCC(=O)Nc1ccc(-c2cn3c(=O)c(C(=O)OCC)cn(Cc4ccccc4F)c3n2)cc1
InChIKey: MJOHYEKKPHPIJA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Ability to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the cloned human Gonadotropin-releasing hormone receptor was evaluated
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 476.51, ALogP 4.27, HBA 7, HBD 1, PSA 94.7, QED 0.38
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)c3ccc(O)cc3)C2)cc1
InChIKey: RTZATHWISXFFBI-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against cloned human beta3-AR (beta-3-adrenergic receptor) in CHO cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.53, ALogP 2.27, HBA 6, HBD 3, PSA 99.1, QED 0.51
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NCCCN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: CSXUKDQJFRHATO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards cloned human alpha-1A adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 540.66, ALogP 4.52, HBA 6, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(F)cc2O1
InChIKey: ZLYVESBCLMPTQI-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 274.68, ALogP 2.31, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc([N+](=O)[O-])c(F)cc2O1
InChIKey: WPSVXPRETAQLAB-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory activity against human placental aldose reductase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 285.23, ALogP 1.57, HBA 5, HBD 2, PSA 109.9, QED 0.64
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: SGVBRIHFEULKBC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity at dopamine receptor D3
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 432.35, ALogP 4.19, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: XFOUSEPBBUXFFN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2nc(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: XIVHPSGQTZETPZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding evaluated in cloned human Gonadotropin-releasing hormone receptor by displacement of [125 I-Tyr, DLeu, NMeLeu, Pro-NEt]GnRH agonist
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 611.72, ALogP 5.77, HBA 9, HBD 0, PSA 90.96, QED 0.16
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cccc(C#N)c3)cc21
InChIKey: HVXMMYUSBANZAI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against progesterone receptor (PR) in an assay using PRE-luciferase plasmid co-transfected CV-1 cells
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 278.31, ALogP 4.02, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)Cn1cccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: KCTYTWXJHCZHSS-HNNXBMFYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 399.4, ALogP 0.58, HBA 6, HBD 3, PSA 134.57, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N(Cc3cccnc3)c3c(C)cccc3C(=O)NO)cc2)cc1
InChIKey: WMBVCTBFQRRSBU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1
Measurement: IC50 = 2268 nM (pChEMBL 5.639999866485596)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@H](C=O)CC(=O)O
InChIKey: DRLBXVMUDMSNRF-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of IL-1 beta converting enzyme
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 413.43, ALogP 0.89, HBA 6, HBD 3, PSA 134.57, QED 0.5
Compound (SMILES): CN(c1ccccc1C(=O)NO)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: ZAMIBNJCPAMMPI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.43, ALogP 2.82, HBA 6, HBD 2, PSA 108.83, QED 0.49
Compound (SMILES): Cc1cc(Br)cc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1
InChIKey: FJRQWHSKVHCEKG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 581.49, ALogP 5.95, HBA 5, HBD 2, PSA 95.94, QED 0.2
Compound (SMILES): CCC(CC)NC(=O)N[C@H](C(=O)N1CCCC(C(=O)NC)C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChIKey: VABJEHDJUJXSOW-WIXDKPBKSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P08543
Assay: Inhibitory activity against Herpes simplex virus (HSV) ribonucleotide reductase (RR)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 640.78, ALogP 0.82, HBA 7, HBD 7, PSA 223.34, QED 0.13