lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C=O)[C@H](CC[C@@]3(C)[C@H]2C=C(C)[C@@]2(C)C(O)=C(C)C(=O)[C@]23C(=O)O)C1(C)C
InChIKey: WHEUASZRONOMDR-OPQRMKJOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.58, ALogP 4.41, HBA 6, HBD 2, PSA 117.97, QED 0.27
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@]3(C)[C@H]2C=C(C)[C@@]2(C)C(O)=C(C)C(=O)[C@]23C(=O)O)C1(C)C
InChIKey: LBBHTACWNVOYKN-SNQWNFAUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 458.6, ALogP 5.23, HBA 5, HBD 2, PSA 100.9, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(CO)[C@H](CC[C@@]3(C)[C@H]2C=C(C)[C@@]2(C)C(O)=C(C)C(=O)[C@]23C(=O)O)C1(C)C
InChIKey: WERWVDPSONCKER-OPQRMKJOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 474.59, ALogP 4.2, HBA 6, HBD 3, PSA 121.13, QED 0.32
Compound (SMILES): O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
InChIKey: KVFPRLVRGPLMDH-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against Chymotrypsinogen from Thermus flavus
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 821.91, ALogP 6.32, HBA 3, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): O=S(=O)(O)c1ccc(/N=N/c2ccc3ccccc3c2O)c2ccccc12
InChIKey: YJKOJAOWELJIMM-QURGRASLSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against Chymotrypsinogen from Thermus flavus
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.41, ALogP 5.36, HBA 5, HBD 2, PSA 99.32, QED 0.37
Compound (SMILES): CCC(C)C(=O)O
InChIKey: WLAMNBDJUVNPJU-UHFFFAOYSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 102.13, ALogP 1.12, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): O=C(OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1OP(=O)(O)O)c1ccccc1
InChIKey: XPBOOPHBJBRNQZ-UHFFFAOYSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Compound was evaluated for its ability to displace [3H]Ins(1,4,5)P3 from membranes prepared from bovine adrenal corticles
Measurement: Ki < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 708.29, ALogP 0.36, HBA 12, HBD 8, PSA 319.64, QED 0.11
Compound (SMILES): OC1C(O)C(OP(O)(O)=S)C(OP(O)(O)=S)C(O)C1OP(O)(O)=S
InChIKey: BZIDQHFQSPKXER-UHFFFAOYSA-N
Target: Type 1 InsP3 receptor isoform S2 (SINGLE PROTEIN), Sus scrofa
UniProt: P79248
Assay: Binding affinity against IP3 receptor in pig cerebellar membranes at a pH of 6.8 using [3H]Ins(1,4,5)P3 as the radioligand.
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.3, ALogP -3.13, HBA 9, HBD 9, PSA 209.76, QED 0.18
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: IYZXGLGVLYBKAI-UHFFFAOYSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase isolated from squid head ganglia
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(O)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: UITSQIUNFNIVPY-UHFFFAOYSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase isolated from squid head ganglia
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 755.73, ALogP 2.91, HBA 16, HBD 8, PSA 318.26, QED 0.08
Compound (SMILES): O=S(=O)(O)c1ccc2cc(Nc3ccccc3)ccc2c1
InChIKey: DTFZXNJFEIZTJR-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human recombinant Alpha-synuclein assessed as dissociation constant by fluorometric method
Measurement: Kd = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 299.35, ALogP 3.83, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: JQYMGXZJTCOARG-UHFFFAOYSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase isolated from squid head ganglia
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 774.17, ALogP 3.85, HBA 15, HBD 7, PSA 298.03, QED 0.08
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)cc4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O.Nc1c(S(=O)(=O)O)cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)O)c4)n3)c(S(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: GHGCAPAWSQUOBN-UHFFFAOYSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase isolated from squid head ganglia
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1548.34
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CCCCC2C(=O)O)C1
InChIKey: QLHRKCLIVHROPT-WIHSUSGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 496.63, ALogP -0.03, HBA 8, HBD 6, PSA 179.88, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PAHOSPSUXGEPNE-LWPKXAGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro Inhibitory concentration against Thrombin
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 461.59, ALogP 1.43, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): NC(=O)[C@H]1CCC=CC1NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1
InChIKey: YENDXPUMHXTISG-ZURQMKNRSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2-SH2 domain binding to phospho-EGF receptor intracellular C-terminal domain
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 657.66, ALogP 2.33, HBA 8, HBD 7, PSA 232.4, QED 0.1
Compound (SMILES): CCCN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: WFTUVZIOVCJWQV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: In vitro inhibition of human thymidylate synthase (TS)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481.51, ALogP 2.38, HBA 8, HBD 5, PSA 178.97, QED 0.27
Compound (SMILES): CC(C)CC(N)P(=O)(O)OC[C@@H](CC(C)C)C(=O)O
InChIKey: TZYPULNAMDNJEQ-NFJWQWPMSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 295.32, ALogP 2.27, HBA 4, HBD 3, PSA 109.85, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(C/N=C(\S)NC)c1)OC
InChIKey: TUMTZSIQXATJPN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 588.79, ALogP 7.7, HBA 6, HBD 3, PSA 98.61, QED 0.04
Compound (SMILES): NC(/C=C/C1CC1c1c[nH]cn1)CC1CCCCC1
InChIKey: QHEKYWAITJJNLH-VOTSOKGWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 259.4, ALogP 3.37, HBA 2, HBD 2, PSA 54.7, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)(O)Oc1cccc(CN(C)/C(S)=N\C)c1)OC
InChIKey: BKVKNCLEONYSIM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 602.82, ALogP 8.04, HBA 6, HBD 2, PSA 89.82, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: UPNZYVXMNNNXAR-AIFXSXIMSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1548.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N(C)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: VCTYELVWMQTAPB-UGPAPKBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 1522.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: CCOBCWBYHTZCNM-LHVJYZTOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 1434.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ZJWKAXKZDPOARU-HPHIYXRFSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1564.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ZZAAAECWFCFWEZ-LHVJYZTOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 1433.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: NBLSRJXOULRZGD-LHVJYZTOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1433.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ZOUVKIJZLJVSRS-PMSPVADBSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 2595.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PQXMKWMOYNBOLN-LHVJYZTOSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of plasma fibrin clot formation by thrombin in vitro.
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 1433.51
Compound (SMILES): O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: IICCLYANAQEHCI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 973.67, ALogP 8.7, HBA 5, HBD 2, PSA 75.99, QED 0.1
Compound (SMILES): O=S(=O)(O)c1cc(Br)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(Br)cc3S(=O)(=O)O)c(O)c2c1O
InChIKey: QJTJGSDSFNFCRT-NBHCHVEOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 846.44, ALogP 5.59, HBA 14, HBD 6, PSA 307.38, QED 0.09
Compound (SMILES): CC1=C(C(=O)O)N[C@@H](C2NC(=O)C(c3ccccc3)N=C2S)SC1
InChIKey: KVPWGURNSWSSHV-KOHJWAIASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Binding affinity against metallo-beta-lactamase bacillus cereus(BCII)
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 363.46, ALogP 1.58, HBA 5, HBD 4, PSA 90.79, QED 0.61
Compound (SMILES): CCCP(=O)(O)O[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DUHSOXZZDRRFST-ROUUACIJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate (value corresponds to <25% inhibition when assayed at a 100 uM screening concentration)
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 424.43, ALogP 3.31, HBA 4, HBD 4, PSA 128.72, QED 0.41
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: YVHACGQTVJQBQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase of Streptococcus faecium
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 979.91, ALogP -1.04, HBA 16, HBD 13, PSA 444.57, QED 0.03
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)Oc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NURXNUNRGNGGAB-SFTDATJTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 473.47, ALogP 3.46, HBA 4, HBD 5, PSA 140.75, QED 0.27
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)CC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DFQQRCOUHDEARR-VXKWHMMOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 477.54, ALogP 4.05, HBA 3, HBD 5, PSA 131.52, QED 0.31
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)OC1CCCCC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PPBZUKXLZSIOCG-SFTDATJTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 479.51, ALogP 3.73, HBA 4, HBD 5, PSA 140.75, QED 0.31
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QGROZAKAUZTXDV-VXKWHMMOSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 471.49, ALogP 3.67, HBA 3, HBD 5, PSA 131.52, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)C(C)(C)C
InChIKey: UEAFSQXNJOKNMX-ADPXBSPTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 424.41, ALogP 5.66, HBA 4, HBD 3, PSA 113.29, QED 0.29
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: UUVHCWYURYQGNG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase of Streptococcus faecium
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 721.68, ALogP 0.26, HBA 12, HBD 9, PSA 311.77, QED 0.06
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CUZJGZKZBQUBIR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase of Streptococcus faecium
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 592.57, ALogP 0.91, HBA 10, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): CCOP(=O)(O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPNLCINITMSSOB-QAPCUYQASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate (value corresponds to <25% inhibition when assayed at a 100 uM screening concentration)
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 424.43, ALogP 3.16, HBA 4, HBD 4, PSA 128.72, QED 0.41
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1
InChIKey: KAYSCGYEDLPRGH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase of Streptococcus faecium
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 850.8, ALogP -0.39, HBA 14, HBD 11, PSA 378.17, QED 0.04
Compound (SMILES): CCCP(=O)(O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LBXHFQFUNRPMBT-APWZRJJASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate (value corresponds to <25% inhibition when assayed at a 100 uM screening concentration)
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 422.46, ALogP 3.62, HBA 3, HBD 4, PSA 119.49, QED 0.41
Compound (SMILES): CCOP(=O)(O)O[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LYLXISWQFRPAQH-IRXDYDNUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate (value corresponds to <25% inhibition when assayed at a 100 uM screening concentration)
Measurement: IC50 >> 100000 nM (pChEMBL 4)
Descriptors: MW 426.41, ALogP 2.85, HBA 5, HBD 4, PSA 137.95, QED 0.41
Compound (SMILES): C#CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)NC(CCC=O)C(=O)O)cc1
InChIKey: SNCKXYAIQODZOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase of Streptococcus faecium
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 447.45, ALogP 1.68, HBA 8, HBD 4, PSA 158.74, QED 0.22
Compound (SMILES): CCCP(=O)(O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HIWYBKNOPVBQBP-ROUUACIJSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of endothelin converting enzyme in an RIA assay using ET-1 as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.45, ALogP 2.88, HBA 3, HBD 5, PSA 131.52, QED 0.35
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)O)c2ccc3nsnc3c2)c(F)c1
InChIKey: SWMGWRSYZXMCEK-MOHJPFBDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 538.55, ALogP 4.83, HBA 9, HBD 1, PSA 117.07, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCP(=O)(O)CP(=O)(O)O
InChIKey: AZPQJOFQZGCZIQ-YAUBYZHOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthetase was determined in rat liver microsomes
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 392.41, ALogP 5.59, HBA 2, HBD 3, PSA 94.83, QED 0.23
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/P(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: JXIKSHCUUJHPPK-YKXWRRLFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthetase was determined in rat liver microsomes
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 412.35, ALogP 5.92, HBA 2, HBD 3, PSA 94.83, QED 0.24
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)OP(=O)(O)O
InChIKey: ZTBUGSKKCSUCLQ-NCZFFCEISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthetase was determined in rat liver microsomes
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 380.36, ALogP 5.09, HBA 3, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)(O)C(F)(F)P(=O)(O)O
InChIKey: FGLADMABHJNRME-NCZFFCEISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthetase was determined in rat liver microsomes
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 414.37, ALogP 5.79, HBA 2, HBD 3, PSA 94.83, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/P(=O)(O)CP(=O)(O)O
InChIKey: IZSUFXYWDUWORE-LFDLETANSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthetase was determined in rat liver microsomes
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 376.37, ALogP 5.32, HBA 2, HBD 3, PSA 94.83, QED 0.27
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BPKLMCNLHSJSEL-JVEUSOJLSA-N
Target: Arginine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P54136
Assay: Inhibitory activity against cognate Staphylococcus aureus Arginyl-tRNA synthetase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 502.51, ALogP -4, HBA 14, HBD 8, PSA 279.7, QED 0.09
Compound (SMILES): CSc1cnccc1C(=O)Nc1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: UNKOTAZGQDRZGB-FIPFOOKPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of [125I]VCAM-Ig binding to VLA-4 of Jurkat cells in the presence of Mn2+
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 651.59, ALogP 4.72, HBA 7, HBD 3, PSA 145.77, QED 0.27
Compound (SMILES): CCC(=O)O.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: OWKDVFWTVSYAHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine receptor D2 in rat striatal membrane preparation by 50%
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): Cc1cn([C@H]2C[C@@H](O)[C@@H](OP(=O)(O)NP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: KUHJLHGKGPOVSV-ATRFCDNQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 467.16, ALogP -1.63, HBA 10, HBD 7, PSA 246.94, QED 0.22
Compound (SMILES): Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: BKEQVUDVEUEISE-ATRFCDNQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 493.16, ALogP 0.11, HBA 11, HBD 5, PSA 272.67, QED 0.14
Compound (SMILES): Cc1cn([C@H]2C[C@@H](O)[C@@H](OP(=O)(O)NP(=O)(O)NP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: SNDXDQMCPTZXCJ-ATRFCDNQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 466.17, ALogP -2.06, HBA 9, HBD 8, PSA 249.74, QED 0.2
Compound (SMILES): Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP(=O)(O)OP(=O)(O)NP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: KRQLHOQYBPCYOA-ATRFCDNQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 492.17, ALogP -0.31, HBA 10, HBD 6, PSA 275.47, QED 0.12
Compound (SMILES): Cc1cn([C@H]2CC[C@@H](OP(=O)(O)NP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: AHKXZYRQWQLFNO-RNFRBKRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 451.16, ALogP -0.6, HBA 9, HBD 6, PSA 226.71, QED 0.28
Compound (SMILES): Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](OP(=O)(O)NP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ALOAKUKTJBJNDK-ATRFCDNQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT).
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 492.17, ALogP -0.31, HBA 10, HBD 6, PSA 275.47, QED 0.12
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OCc2ccccc2)P(=O)(O)c2ccccc2)cc1
InChIKey: VCYFWZDOMQXEPT-NOCHOARKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 622.66, ALogP 5.97, HBA 5, HBD 3, PSA 113.96, QED 0.15
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](c2n[nH]c3cncnc23)[C@H](O)[C@@H]1O
InChIKey: NDEAHYLKDSBDCS-KBHCAIDQSA-N
Target: AMP deaminase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: O80452
Assay: Inhibition of Pisum sativum (pea) adenylate deaminase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.21, ALogP -1.38, HBA 8, HBD 5, PSA 170.91, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)COP(=O)(O)OP(=O)(O)O
InChIKey: JFTJDUMMWOSHFL-YFKPBYRVSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P53602
Assay: Compound was evaluated for its inhibitory activity against Mevalonate 5-pyrophosphate decarboxylase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 333.13, ALogP -0.71, HBA 6, HBD 4, PSA 170.9, QED 0.45
Compound (SMILES): O=P(O)(O)[C@H](O)c1ccccc1
InChIKey: YLVXPXINUWURSG-ZETCQYMHSA-N
Target: Mandelate racemase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P11444
Assay: Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 188.12, ALogP 0.86, HBA 2, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1ccccc1.O=P(O)(O)OP(=O)(O)O
InChIKey: CJPUWHVYFCCQSR-AOTVWJLOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for the squalene synthetase inhibitory activity in rat liver microsomal assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.49
Compound (SMILES): O=P(O)(O)[C@@H](O)c1ccccc1
InChIKey: YLVXPXINUWURSG-SSDOTTSWSA-N
Target: Mandelate racemase (SINGLE PROTEIN), Pseudomonas putida
UniProt: P11444
Assay: Inhibition constant against Mandelate racemase from Pseudomonas putida at pH 7.5
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 188.12, ALogP 0.86, HBA 2, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): NC1C=C(C(=O)O)OC1
InChIKey: VFERKVPEPDAXQV-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P50554
Assay: KI for pyridoxal 5'-phosphate (PLP)-dependent Gamma-amino-N-butyrate transaminase at pH 7.4
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 129.11, ALogP -0.69, HBA 3, HBD 2, PSA 72.55, QED 0.49
Compound (SMILES): NC(=O)c1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1
InChIKey: ZJCVHWSYYIBAPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Human pp60c-src SH2 domain
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 462.44, ALogP 3.15, HBA 5, HBD 4, PSA 148.18, QED 0.42
Compound (SMILES): NC(CCP(=O)(O)CP(=O)(O)O)C(=O)O
InChIKey: LCPGTEQSMLUDHW-UHFFFAOYSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P15104
Assay: Compound was evaluated for binding affinity by the inhibition of Glutamine synthetase (Escherichia coli) activity using biosynthetic assay [mixed Non-competitive inhibition]
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 261.11, ALogP -0.81, HBA 4, HBD 5, PSA 158.15, QED 0.39
Compound (SMILES): CC(=O)c1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1
InChIKey: XSBRNOXAUJFSRN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Human pp60c-src SH2 domain
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 461.45, ALogP 4.25, HBA 5, HBD 3, PSA 122.16, QED 0.38
Compound (SMILES): CNC(=O)c1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1
InChIKey: JQDLIUWVBJSBOB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Human pp60c-src SH2 domain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 476.47, ALogP 3.41, HBA 5, HBD 4, PSA 134.19, QED 0.41
Compound (SMILES): O=C(NCc1ccc(OCC2CCCCC2)cc1)c1ccc(OP(=O)(O)O)cc1
InChIKey: VKIWORIFFBZFHJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Human pp60c-src SH2 domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.41, ALogP 4.05, HBA 4, HBD 3, PSA 105.09, QED 0.56
Compound (SMILES): COc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)N[C@@H](CC(=O)O)c1ccccc1
InChIKey: DKCBOEVMYBPSHB-VWLOTQADSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of 125-I echistatin from Vitronectin receptor (alpha v beta3)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 585.64, ALogP 5.38, HBA 6, HBD 5, PSA 162.51, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1
InChIKey: DKCBOEVMYBPSHB-RUZDIDTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of 125-I echistatin from Vitronectin receptor (alpha v beta3)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 585.64, ALogP 5.38, HBA 6, HBD 5, PSA 162.51, QED 0.15
Compound (SMILES): O=C(O)C[C@@](O)(CF)CCOP(=O)(O)OP(=O)(O)O
InChIKey: YIGLDWRZXXHIGZ-ZCFIWIBFSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P53602
Assay: Compound was evaluated for its inhibitory activity against Mevalonate 5-pyrophosphate decarboxylase
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 326.11, ALogP -0.22, HBA 6, HBD 5, PSA 170.82, QED 0.36
Compound (SMILES): O=C(O)CSCCOP(=O)(O)OP(=O)(O)O
InChIKey: PLULEOHGEDXCSW-UHFFFAOYSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P53602
Assay: Compound was evaluated for its inhibitory activity against Mevalonate 5-pyrophosphate decarboxylase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 296.13, ALogP 0.03, HBA 6, HBD 4, PSA 150.59, QED 0.36
Compound (SMILES): CN(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O
InChIKey: YERUUUBBRAPJND-UHFFFAOYSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P53602
Assay: Compound was evaluated for its inhibitory activity against Mevalonate 5-pyrophosphate decarboxylase
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 293.11, ALogP -0.77, HBA 6, HBD 4, PSA 153.83, QED 0.42
Compound (SMILES): O=C(O)[C@H]1CCCN1C(=O)COP(=O)(O)OP(=O)(O)O
InChIKey: JFTJDUMMWOSHFL-RXMQYKEDSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P53602
Assay: Compound was evaluated for its inhibitory activity against Mevalonate 5-pyrophosphate decarboxylase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 333.13, ALogP -0.71, HBA 6, HBD 4, PSA 170.9, QED 0.45
Compound (SMILES): CN(CC(=O)O)C(=O)COP(=O)(O)OP(=O)(O)O
InChIKey: KFTRLZCNVAMIQX-UHFFFAOYSA-N
Target: Diphosphomevalonate decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P53602
Assay: Compound was evaluated for its inhibitory activity against MevPP decarboxylase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 307.09, ALogP -1.24, HBA 6, HBD 4, PSA 170.9, QED 0.42
Compound (SMILES): CC(=O)OCc1ccc2cc1C(=O)NCC(=O)NCC(=O)NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N2.O=C(O)C(F)(F)F
InChIKey: SAYCQUGHDDBYNY-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against hydrolysis of Gly-Pro-pNa by CD26 (Dipeptidyl peptidase IV) purified from CEM H01 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 530.58, ALogP -0.85, HBA 8, HBD 5, PSA 189.03, QED 0.31
Compound (SMILES): CN(O)C(=O)SCC(C(=O)O)C(N)C(=O)O
InChIKey: GSZKGERASYCAIM-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Tested for inhibitory activity against yeast glyoxalase I
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 252.25, ALogP -0.73, HBA 6, HBD 4, PSA 141.16, QED 0.37
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IQPLOQWSCZRUCA-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Tested for inhibitory activity against yeast glyoxalase I
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 521.35, ALogP 0.38, HBA 8, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: AJDQQFLYKZABLT-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Tested for inhibitory activity against yeast glyoxalase I
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 476.9, ALogP 0.27, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): NC(CCC(=O)NC(CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: GAALWJSKDIUONK-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Tested for inhibitory activity against yeast glyoxalase I
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 442.45, ALogP -0.39, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): OC1CCCC2c3cccnc3CCC12
InChIKey: IREZDVNAXQWVTB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 203.28, ALogP 2.27, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): OC1CCC2CCc3ncccc3C2C1
InChIKey: IBCCJGHDALNDQW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 203.29, ALogP 2.27, HBA 2, HBD 1, PSA 33.12, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ODWAWOIUPXBZKQ-KQYNXXCUSA-N
Target: Glycerol kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P32189
Assay: Tested for its binding affinity against glycerol kinase (ATP competitive inhibition)
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 541.19, ALogP -0.93, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): O=P(O)(O)OC1C(O)C(CO)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O
InChIKey: QCSGZYRCELECJV-UHFFFAOYSA-N
Target: Inositol 1,4,5-trisphosphate binding protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62688
Assay: Compound was tested for inhibition of specific [3H]Ins(1,4,5)P3 binding to Inositol 1,4,5-trisphosphate receptor in rat cerebellar membranes.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.12, ALogP -3.24, HBA 9, HBD 9, PSA 260.97, QED 0.18
Compound (SMILES): O=P(O)(OC[C@H]1O[C@@H](n2cnc3c(NCC(F)(F)F)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: YOURNHNDAORFAL-WOUKDFQISA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor in human platelets assessed as inhibition of ADP-induced platelet aggregation by turbidimetric method
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 784.24, ALogP 3.05, HBA 14, HBD 7, PSA 255.91, QED 0.05
Compound (SMILES): O=C(O)c1ccc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)cc1
InChIKey: LAVHHMWKUVBWIF-XNTDXEJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 355.44, ALogP 3.79, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(O)c1ccc(N2C(=O)/C(=C\C=C\c3ccccc3)SC2=S)cc1
InChIKey: AEAPRFCJDOSCGL-LHQXNBGVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 367.45, ALogP 4.35, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIKey: HRJJDUQGAXPDCP-WQRHYEAKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 441.27, ALogP 5.76, HBA 4, HBD 1, PSA 83.11, QED 0.52
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)o2)cc1O
InChIKey: MJVADLMEVAQXKX-VEDQWSTJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.52, ALogP 6.16, HBA 6, HBD 2, PSA 103.34, QED 0.33
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3OC[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIKey: WGIAJLAXTLAWOI-LWHUEDLUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration required against recombinant wild type HIV integrase by reproducible assay (3' processing)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 597.37, ALogP -2.42, HBA 15, HBD 6, PSA 276.98, QED 0.16
Compound (SMILES): NC(CO)C(=O)[C@@H](N)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: SKTRJOBDRFQQMU-YSSOQSIOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for the binding affinity towards Carbonic anhydrase II by competitive fluorescence assay with dansylamide
Measurement: Kd = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 475.52, ALogP -3.57, HBA 10, HBD 6, PSA 226.16, QED 0.11
Compound (SMILES): NCC(=O)[C@@H](N)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: GESLSTKYOKFXRX-OAHLLOKOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for the binding affinity towards Carbonic anhydrase II by competitive fluorescence assay with dansylamide
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.5, ALogP -2.93, HBA 9, HBD 5, PSA 205.93, QED 0.15
Compound (SMILES): NCC(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: OIKKGRHOXPAPMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant was reported against Carbonic anhydrase II
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.45, ALogP -1.83, HBA 7, HBD 4, PSA 162.84, QED 0.31
Compound (SMILES): CC(C)CC(N)C(=O)[C@@H](N)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: CUYFBNVNYULSJX-QRWMCTBCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for the binding affinity towards Carbonic anhydrase II by competitive fluorescence assay with dansylamide
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.61, ALogP -1.52, HBA 9, HBD 5, PSA 205.93, QED 0.13
Compound (SMILES): NCCCCC(N)C(=O)[C@@H](N)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: LCACPCNGIIZLIQ-QRWMCTBCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for the binding affinity towards Carbonic anhydrase II by competitive fluorescence assay with dansylamide
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 516.62, ALogP -2.43, HBA 10, HBD 6, PSA 231.95, QED 0.09
Compound (SMILES): NC(CCC(=O)O)C(=O)[C@@H](N)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: WDFQMEVMBYQIGR-OMOCHNIRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for the binding affinity towards Carbonic anhydrase II by competitive fluorescence assay with dansylamide
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 517.56, ALogP -2.7, HBA 10, HBD 6, PSA 243.23, QED 0.09
Compound (SMILES): NC(Cc1ccccc1)C(=O)[C@@H](N)C(=O)NCCOCCOCCNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: CCSUAVLELBXPGR-BPGUCPLFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was tested for the binding affinity towards Carbonic anhydrase II by competitive fluorescence assay with dansylamide
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 535.62, ALogP -1.32, HBA 9, HBD 5, PSA 205.93, QED 0.13
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)CCCP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: DPYCUHBHVJJTTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 453.29, ALogP 0.58, HBA 8, HBD 4, PSA 216.91, QED 0.18
Compound (SMILES): Cc1cn(C2CC(N=[N+]=[N-])C(COP(=O)(O)CP(=O)(O)CP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: DGAUZSHUMUJTDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 503.24, ALogP 0.38, HBA 9, HBD 5, PSA 254.21, QED 0.13
Compound (SMILES): N[C@@H](CS(=O)O)C(=O)O
InChIKey: ADVPTQAUNPRNPO-REOHCLBHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 153.16, ALogP -1.38, HBA 3, HBD 3, PSA 100.62, QED 0.43
Compound (SMILES): CCCCCCCCN
InChIKey: IOQPZZOEVPZRBK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 129.25, ALogP 2.31, HBA 1, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4cccc(N)c4)CC3)C2=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: NSSKEPZJECRNQZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.6, ALogP 2.43, HBA 5, HBD 3, PSA 136.82, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)NCCc1ccc(C2(c3ccc(CCNC(=O)CCC(=O)O)cc3)C34c5c6c7c8c9c%10c(c%11c%12c3c3c5c5c%13c6c6c7c7c9c9c%14c%10c%10c%11c%11c%12c%12c3c3c5c5c%13c%13c6c6c7c9c7c9c%14c%10c%10c%11c%11c%12c3c3c5c5c%13c6c7c6c9c%10c%11c3c56)C824)cc1
InChIKey: NVZZTYQRTUUJAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV-1 Protease
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1173.17
Compound (SMILES): CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: XIMITGPWYYFUQF-ZQRQZVKFSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound against caspase-3
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2ccc(C(=N)N)cc2)C(=O)N2CCCCC2)cc1
InChIKey: PMAVBGMUJOOBHN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity against bovine Thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.56, ALogP 2.18, HBA 4, HBD 3, PSA 116.35, QED 0.46
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCS/C=C/C(=O)CCCc1c[nH]c2ccccc12
InChIKey: FQVHBPCJHCPLRT-BCSATQTHSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 978.8, ALogP 1.73, HBA 19, HBD 10, PSA 379.42, QED 0.03