lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cc2nc(O)c(O)nc2[n+]([O-])c1
InChIKey: IHMWCMJBIBMQNT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity in rat brain cortical membranes by the displacement of [3H]- DCKA at N-methyl-D-aspartate glutamate receptor 1
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 224.13, ALogP -0.42, HBA 7, HBD 2, PSA 136.32, QED 0.29
Compound (SMILES): Cc1cc2nc(O)c(O)nc2[n+]([O-])c1
InChIKey: VRQQCPHRAJLJAW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity in rat brain cortical membranes by the displacement of [3H]- DCKA at N-methyl-D-aspartate glutamate receptor 1
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 193.16, ALogP -0.02, HBA 5, HBD 2, PSA 93.18, QED 0.45
Compound (SMILES): COCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2C)c2ccccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: YQRLQMPNYPMVOQ-YRHLNFCOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 27014 nM (pChEMBL 4.570000171661377)
Descriptors: MW 636.75, ALogP 5.8, HBA 7, HBD 2, PSA 106.56, QED 0.19
Compound (SMILES): CC(C)OCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: FQCPTEMUDDFONY-CRIOVAEYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 616.76, ALogP 5.96, HBA 7, HBD 2, PSA 106.56, QED 0.24
Compound (SMILES): Cc1ccc(C2C[C@H]3CCC(C2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-YXOXRFPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine transporter
Measurement: IC50 = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccncc2)CC1.O=C(O)C(F)(F)F
InChIKey: AZZTVZYHOXAZOC-DQEKOVOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2cccnc2)CC1.O=C(O)C(F)(F)F
InChIKey: YYQOYWZHGWDOAE-DQEKOVOCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)N(O)Cc1ccncc1)NC(=O)C(C)(C)C
InChIKey: QBEOXWHIFJDDEY-HXYYQIRISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 533.75, ALogP 6.56, HBA 6, HBD 3, PSA 111.99, QED 0.08
Compound (SMILES): O=C(CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: HJAQLIVSMXUHPV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 372.16, ALogP 0.84, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PPEKRJZEOBNGOP-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory constant against purified human Steroid sulfatase
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 564.5, ALogP 4.9, HBA 5, HBD 1, PSA 92.78, QED 0.41
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: AIGSYHBDFSPBDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 277.73, ALogP 0.15, HBA 4, HBD 3, PSA 101.29, QED 0.73
Compound (SMILES): CNCC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: ZUKRISWKQMITIB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.28, ALogP -0.37, HBA 4, HBD 3, PSA 101.29, QED 0.69
Compound (SMILES): Oc1c(Cc2cccc(Br)c2)ccc2ccccc12
InChIKey: RNGXOBFQRFCVKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 313.19, ALogP 4.9, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): CNCC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
InChIKey: PCSLANZLBGQJII-UITAMQMPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 265.32, ALogP -2.22, HBA 7, HBD 2, PSA 119.44, QED 0.64
Compound (SMILES): CNCC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: XKZUNPNLIDWALE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 243.29, ALogP -0.51, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): CNCC(=O)Nc1ccccc1S(N)(=O)=O
InChIKey: XQPKHJMNVKXCEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 243.29, ALogP -0.51, HBA 4, HBD 3, PSA 101.29, QED 0.66
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](N3C(=O)c4ccccc4CS3(=O)=O)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: RDIMRITYGMALBP-GARJMBETSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity was evaluated against Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 506.59, ALogP -0.85, HBA 7, HBD 4, PSA 177.2, QED 0.3
Compound (SMILES): CCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: WMMUIXDZXLXJOG-AKSMSUJOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity was evaluated against Coagulation factor X
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 566.68, ALogP -0.15, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): COc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)cc1C
InChIKey: BWZOJLJNKMPFDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 502.68, ALogP 7.64, HBA 5, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(C(=O)c2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: XOYOSNAWCJGFIQ-LJAQVGFWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 553.68, ALogP 5.84, HBA 5, HBD 2, PSA 99.6, QED 0.24
Compound (SMILES): O=S(=O)(NO)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FPJLTHNGOJRXMU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 263.14, ALogP 1.05, HBA 3, HBD 2, PSA 66.4, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)NO)cc1
InChIKey: MBKXTRZDNQFIJG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 203.22, ALogP 0.36, HBA 4, HBD 2, PSA 75.63, QED 0.7
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](C/N=C(\S)NCc1ccncc1)NC(=O)C(C)(C)C
InChIKey: MOUMDPWYKMFKNX-HXYYQIRISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 532.84, ALogP 6.61, HBA 4, HBD 4, PSA 86.61, QED 0.05
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(Cc1ccc(-c3ccccc3)cc1)CCC2.[Na+]
InChIKey: MIMHAXPKXCUZEH-RYZBUXSLSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.0015-0.0049
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 540.64, ALogP 5.94, HBA 5, HBD 3, PSA 95.58, QED 0.23
Compound (SMILES): CC(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NO
InChIKey: CSAFQHHGNGUQOL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 386.19, ALogP 1.23, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)OC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: LTAGZCYOFQTLMY-AKSMSUJOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity was evaluated against Coagulation factor X
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 566.68, ALogP -0.16, HBA 8, HBD 5, PSA 195.22, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N2[C@@H]3CC[C@H]2C[C@@H](OC(=O)Cc2ccccc2)C3)cc1
InChIKey: CDEDFQWPEOWSMZ-PMOLBWCYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human Steroid sulfatase
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 442.54, ALogP 3.17, HBA 5, HBD 1, PSA 92.78, QED 0.72
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cccc(OC)c3)nn12
InChIKey: CVFTYEHUWFKCFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 322.37, ALogP 3.02, HBA 6, HBD 1, PSA 80.99, QED 0.61
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: ZDSNOVLUMAMDNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.16, ALogP -0.16, HBA 4, HBD 3, PSA 115.28, QED 0.65
Compound (SMILES): Oc1c(Cc2ccc(Br)cc2)ccc2ccccc12
InChIKey: SUMZRFZVYOPDSE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.19, ALogP 4.9, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): Oc1c(Cc2cccc(Cl)c2)ccc2ccccc12
InChIKey: KWGHSFDXFQUJHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 268.74, ALogP 4.79, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): Oc1c(Cc2ccc(Cl)cc2)ccc2ccccc12
InChIKey: KRHMOUXXYZMTFM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 268.74, ALogP 4.79, HBA 1, HBD 1, PSA 20.23, QED 0.71
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XSBZIZCYSOMMSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 441.49, ALogP -0.85, HBA 7, HBD 5, PSA 190.55, QED 0.35
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(NC(=O)CNC(=O)CN)cc1
InChIKey: WIXIWLDQHOAOLL-UNOMPAQXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.52, ALogP -2.57, HBA 10, HBD 4, PSA 208.7, QED 0.34
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: WCGUUGGRBIKTOS-GPOJBZKASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate release from glucose-1-phosphate
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)NO)cc1Cl
InChIKey: UTOKQYCFEAMQLH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 252.63, ALogP 0.92, HBA 5, HBD 2, PSA 109.54, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)NO
InChIKey: CDRGZNIXJYUKQP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 218.19, ALogP 0.26, HBA 5, HBD 2, PSA 109.54, QED 0.56
Compound (SMILES): CCCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: XKRCQOZGDQGEMQ-RLMGTGONSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 530.62, ALogP 4.92, HBA 6, HBD 2, PSA 97.33, QED 0.38
Compound (SMILES): CCC(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: CYQBVFDRBABGPW-SUXHPXSNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 516.59, ALogP 4.53, HBA 6, HBD 2, PSA 97.33, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: MYFOQMDKPWDPGC-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against human steroid sulfatase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.96, ALogP 3.52, HBA 5, HBD 1, PSA 92.78, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1)O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: JTCSNSBWIPRQIB-BWTSREIZSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against purified human Steroid sulfatase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.5, ALogP 3.01, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): CC(NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO
InChIKey: AUIKJLRMPLDORG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 334.22, ALogP 0.55, HBA 4, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(C)cccc2C)cc1
InChIKey: OSRCBCUYZBTKBZ-QIDLSXJSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): CCC(CC)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1
InChIKey: XFGIPCHAIAMLSY-FOIQADDNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Inhibition of radiolabeled [3H]-Ketanserin ligand binding to 5-hydroxytryptamine 2C receptor
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 351.49, ALogP 3.35, HBA 3, HBD 1, PSA 37.27, QED 0.92
Compound (SMILES): C=CCN/C(S)=N/C=C1C(=O)NC(=O)NC1=O
InChIKey: NYMBNSWXYHDBHB-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against Escherichia coli thymidine phosphorylase
Measurement: IC50 = 94800 nM (pChEMBL 4.019999980926514)
Descriptors: MW 254.27, ALogP -0.7, HBA 4, HBD 4, PSA 99.66, QED 0.13
Compound (SMILES): O=c1[nH]c(=O)c2cc[nH]c2[nH]1
InChIKey: HASUWNAFLUMMFI-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory activity against Escherichia coli thymidine phosphorylase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 151.12, ALogP -0.46, HBA 2, HBD 3, PSA 81.51, QED 0.48
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: MHRHCTJSXLABTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 308.16, ALogP -0.01, HBA 4, HBD 3, PSA 115.28, QED 0.73
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccccc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: GZNZMIPWTRKYEE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 502.68, ALogP 7.12, HBA 5, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
InChIKey: YCAKBKAOFSILDC-NHCUHLMSSA-N
Target: Ceramide transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5P4
Assay: Binding affinity to histidine-tagged human recombinant COL4A3ABP containing CERT START domain pre-incubated for 30 mins before biotinylated ceramide probe addition and measured after 18 hrs post probe addition by TR-FRET binding assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.54, ALogP 4.51, HBA 3, HBD 3, PSA 69.56, QED 0.4
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CNC(=O)NCc1ccncc1)NC(=O)C(C)(C)C
InChIKey: QXMFWMCUUZHNTH-HXYYQIRISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 516.77, ALogP 6.03, HBA 4, HBD 4, PSA 103.35, QED 0.13
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NCC(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: TXPIFNBLVYEKLR-JSSITBJDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 578.67, ALogP 5.21, HBA 6, HBD 2, PSA 97.33, QED 0.27
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: ULYDQTAOHUWEKQ-MJEZZBCKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 640.74, ALogP 6.37, HBA 6, HBD 2, PSA 97.33, QED 0.17
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(Cc2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: WUZNBPVPWJXRDR-PEXZGDCESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 578.67, ALogP 5.37, HBA 6, HBD 2, PSA 97.33, QED 0.26
Compound (SMILES): O=C(CN(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: ZHENEPVPETWBJM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](OCP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GFOIEUKLMHXAEP-SFYZADRCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 304.19, ALogP -0.59, HBA 6, HBD 3, PSA 130.85, QED 0.5
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: JYSICDMWNXGPIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 263.71, ALogP -0.12, HBA 4, HBD 3, PSA 115.28, QED 0.71
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: XEGPEHSCCFHDOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 247.25, ALogP -0.63, HBA 4, HBD 3, PSA 115.28, QED 0.66
Compound (SMILES): CCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)(C)C
InChIKey: NTALFFZPUWOJIH-QREDHFMISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 475.67, ALogP 5.29, HBA 5, HBD 3, PSA 100.55, QED 0.22
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CNC(=O)OCc1ccncc1)NC(=O)C(C)(C)C
InChIKey: HUBLGRSIJHDTMQ-HXYYQIRISA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 517.76, ALogP 6.46, HBA 5, HBD 3, PSA 100.55, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(CC(C)C)C(=O)NO)cc1
InChIKey: VKUYLANQOAKALN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.5, ALogP 2.81, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CNCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: NYSOOVCOJSJHEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.26, ALogP -0.55, HBA 6, HBD 4, PSA 161.45, QED 0.53
Compound (SMILES): Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]
InChIKey: LTNZEXKYNRNOGT-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.68, ALogP 6.17, HBA 2, HBD 2, PSA 59.8, QED 0.21
Compound (SMILES): COc1ccc(Cc2ccc3ccccc3c2O)cc1OC
InChIKey: OPQAGKGZXHWJPS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 294.35, ALogP 4.15, HBA 3, HBD 1, PSA 38.69, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cncc(F)c2)cc1-c1ccccc1C)C(=O)O
InChIKey: WDSKPWZWENCSDX-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 557.69, ALogP 6.34, HBA 5, HBD 2, PSA 82.53, QED 0.21
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: GBQQHIUTXSUOPE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.29, ALogP 2.75, HBA 4, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: HNXQLWUITFQYPE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.32, ALogP 2.08, HBA 4, HBD 2, PSA 86.71, QED 0.25
Compound (SMILES): O=C(CNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: WWQRPJINVFSPDF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 320.19, ALogP 0.17, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@H](COC(=O)NCc1ccncc1)NC(=O)C(C)(C)C
InChIKey: LUQPFSRBPOOLAL-RRPNLBNLSA-N
Target: Sphingomyelin phosphodiesterase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ET64
Assay: Inhibitory activity against N-SMase (neutral magnesium- dependent-sphingomyelinase) using rat brain microsomes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 519.77, ALogP 6.68, HBA 5, HBD 3, PSA 100.55, QED 0.17
Compound (SMILES): CCc1cccc(CC)c1NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: JMWQBPRIANCZRQ-MLWJCNIFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 530.62, ALogP 5.03, HBA 6, HBD 2, PSA 97.33, QED 0.4
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3C(=O)OCC3CCCCC3)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: YXQZXQSRWDPFNF-ZKCYSUMQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity was evaluated against Coagulation factor X
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 620.77, ALogP 1.02, HBA 8, HBD 5, PSA 195.22, QED 0.14
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccn2)CC1.O=C(O)C(F)(F)F
InChIKey: BOLVJJYVTUHNSA-SFWLTDRLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.58, ALogP 3.23, HBA 4, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cnc4n3CCOC4)C(=O)N12.[Na+]
InChIKey: KQYPOKARFSWFMK-ZDFSRXSCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 305.32, ALogP 0.64, HBA 6, HBD 1, PSA 84.66, QED 0.64
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCC4)C(=O)N12.[Na+]
InChIKey: QBQILPJCXWICHS-UHMJSIGJSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 289.32, ALogP 1.05, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): COc1cccc(Cc2ccc3ccccc3c2O)c1
InChIKey: RZMJQUUMWCNJOZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 264.32, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: LQXOOIIURWJKRN-QPVYNBJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.57, ALogP 4.52, HBA 6, HBD 2, PSA 97.33, QED 0.49
Compound (SMILES): CN1CCN(c2cnc3ccccc3n2)CC1
InChIKey: HNDAZSYDBSRFST-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 228.3, ALogP 1.38, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Cc1ccccc1C(NC(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OCCOC(C)C)cc1)c1ccccc1C.O=C(O)C(F)(F)F
InChIKey: XFYMRWMMLZQVPZ-UEQHJPEQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 51703 nM (pChEMBL 4.289999961853027)
Descriptors: MW 664.8, ALogP 6.58, HBA 7, HBD 2, PSA 106.56, QED 0.15
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)c2cc(C)ccc2C)cc1.O=C(O)C(F)(F)F
InChIKey: VXFVNSSIZVXLPH-OLCPZGAKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 592.69, ALogP 5.79, HBA 6, HBD 2, PSA 97.33, QED 0.25
Compound (SMILES): COCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: SWECNIZLZAKYPP-QIHHVIPOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 588.7, ALogP 5.19, HBA 7, HBD 2, PSA 106.56, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: WJSVMBNINJAEAH-LQJZCPKCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro ability to inhibit HIV-protease.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 671.74, ALogP 5.76, HBA 6, HBD 3, PSA 122.83, QED 0.13
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c2c(nn1-c1ccc(F)cc1)C(C1CCCCC1)CCC2.[Na+]
InChIKey: IBSPPNJAHFIKNV-WSKRVYPCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 3.8-19
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 456.56, ALogP 4.61, HBA 5, HBD 3, PSA 95.58, QED 0.54
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: VLTOUUSTKONGKC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 504.37, ALogP 3.77, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): O=C([O-])C1=CS[C@@H]2/C(=C\c3cn4c5c(sc4n3)CCC5)C(=O)N12.[Na+]
InChIKey: UUHONPDSVIOGSW-VLJQJHLTSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.41, ALogP 2.11, HBA 6, HBD 1, PSA 74.91, QED 0.67
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: BJTZZIUMIZCGQB-BHQPRVIUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 544.65, ALogP 5.17, HBA 6, HBD 2, PSA 97.33, QED 0.4
Compound (SMILES): CCCCCCCC1=CC(=O)c2ccccc2S1(=O)=O
InChIKey: YVPOHIXNALAPRX-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 292.4, ALogP 3.9, HBA 3, HBD 0, PSA 51.21, QED 0.75
Compound (SMILES): NCC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GKUMCOCKSWWEHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 229.26, ALogP -0.77, HBA 4, HBD 3, PSA 115.28, QED 0.63
Compound (SMILES): CCCC[P+](CCCC)(CCCC)Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)CCCc2ccccc2)cc1.[Cl-]
InChIKey: WTTWTBZIWBVVGM-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Tested for binding affinity against human IMR-90 Bradykinin receptor B2
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 613.85, ALogP 9.52, HBA 2, HBD 1, PSA 49.41, QED 0.15
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccccc3Cl)nn12
InChIKey: CIDJGGNJGCMAMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.79, ALogP 3.66, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3ccco3)nn12
InChIKey: BCDHSTOVMGOMCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 282.31, ALogP 2.6, HBA 6, HBD 1, PSA 84.9, QED 0.62
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
InChIKey: VGEDCJDLVOFDTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.43, ALogP -1.45, HBA 9, HBD 4, PSA 160.71, QED 0.43
Compound (SMILES): NCC(=O)NCC(=O)NS(=O)(=O)c1nc2ccc(O)cc2s1
InChIKey: WKGLFFKVKWUZCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 344.37, ALogP -1.12, HBA 8, HBD 4, PSA 151.48, QED 0.54
Compound (SMILES): Cc1ccc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccccc3)(c3ccc(O)cc3)CC2=O)c1
InChIKey: WQSRPCPBCRQMIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 488.65, ALogP 7.34, HBA 5, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OVUDYFYBFRSPBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.39, ALogP -1.04, HBA 7, HBD 4, PSA 157.27, QED 0.54
Compound (SMILES): CCOC(=O)CCCCc1ccc2ccccc2c1O
InChIKey: BJYQCDMXMKBCEV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 272.34, ALogP 3.82, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCOC(=O)CCC/C(=N\O)c1ccc2ccccc2c1O
InChIKey: LMIQVQMWVHRKRZ-OBGWFSINSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 301.34, ALogP 3.46, HBA 5, HBD 2, PSA 79.12, QED 0.37
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3C(=O)O)C2=O)C1O.O=C(O)C(F)(F)F
InChIKey: LNWHCQIBUGLWEK-GARJMBETSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity was evaluated against Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 524.6, ALogP -1.02, HBA 7, HBD 6, PSA 206.22, QED 0.18
Compound (SMILES): CCCCCCCCCCOC(=O)c1ccccc1CS(=O)(=O)N[C@H]1CCCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O.O=C(O)C(F)(F)F
InChIKey: YNAGNRWBZODNEK-IXZMASDBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity was evaluated against Coagulation factor X
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 664.87, ALogP 2.58, HBA 8, HBD 5, PSA 195.22, QED 0.07
Compound (SMILES): O=C1C=C(c2ccccc2)S(=O)(=O)c2ccccc21
InChIKey: FJAZFZVVYUKQSH-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.31, ALogP 2.7, HBA 3, HBD 0, PSA 51.21, QED 0.8
Compound (SMILES): CCCC1CCCc2c1nn(-c1ccc(F)cc1)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: WCRLMFJPUSUKKN-UEIYCYJCSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 1.9-5.3
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 416.49, ALogP 3.83, HBA 5, HBD 3, PSA 95.58, QED 0.58
Compound (SMILES): CC(C)C(C(=O)NO)N(Cc1ccccc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XFNJKSWXHKYCFN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.4, ALogP 3.1, HBA 4, HBD 2, PSA 86.71, QED 0.22
Compound (SMILES): O=C1C=C(c2ccc(-c3ccccc3)cc2)S(=O)(=O)c2ccccc21
InChIKey: CGXVHAGEIUPRLK-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 346.41, ALogP 4.36, HBA 3, HBD 0, PSA 51.21, QED 0.69
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(N)cc1
InChIKey: BKCXBMXTXLGZCV-JYRVWZFOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 349.42, ALogP -1, HBA 8, HBD 2, PSA 150.5, QED 0.68
Compound (SMILES): NCC(=O)NCC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: QVUPHJWCQZFWRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 441.49, ALogP -0.85, HBA 7, HBD 5, PSA 190.55, QED 0.35
Compound (SMILES): COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(c2ccccc2)c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: LOQRUBNMSVMGPV-YCGDUCFESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding ability determined by the displacement of [125I]ET1 from the human endothelin A receptor
Measurement: IC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 564.64, ALogP 5.17, HBA 6, HBD 2, PSA 97.33, QED 0.29
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccc2)CC1.O=C(O)C(F)(F)F
InChIKey: KIWPJHIKZMFDNK-CQDXOTJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Thrombin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.6, ALogP 3.83, HBA 3, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): O=C1C=C(c2ccncc2)S(=O)(=O)c2ccccc21
InChIKey: VFWDXKIOTOIPHC-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 271.3, ALogP 2.09, HBA 4, HBD 0, PSA 64.1, QED 0.8
Compound (SMILES): O=C1C=C(c2cccnc2)S(=O)(=O)c2ccccc21
InChIKey: IIVHYCLWXLBWKX-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.3, ALogP 2.09, HBA 4, HBD 0, PSA 64.1, QED 0.8
Compound (SMILES): O=c1cc(-c2cccnc2)sc2ccccc12
InChIKey: XTLKPNYPVIFOEW-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against human cytomegalovirus (HCMV) protease was evaluated
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 239.3, ALogP 3.32, HBA 3, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): Cc1c(Sc2cccc(Cl)c2)[nH]c2nc(N)nc(N)c12
InChIKey: HQPKDNPCULLZOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Dihydrofolate reductase from Pneumocystis carinii (Pneumocystis carinii)
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: FTTAXYMXQHBWCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [gamma-32P]-ATP from Epidermal growth factor receptor in A431 cell-free extracts
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 470.65, ALogP 6.85, HBA 5, HBD 5, PSA 101.82, QED 0.13
Compound (SMILES): O=[N+]([O-])c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: KQASNDUBXLWVEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [gamma-32P]-ATP from Epidermal growth factor receptor in A431 cell-free extracts
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 276.25, ALogP 2.32, HBA 6, HBD 4, PSA 115.86, QED 0.39
Compound (SMILES): Oc1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: AODCQEOEMRWMAS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Displacement of [gamma-32P]-ATP from Epidermal growth factor receptor in A431 cell-free extracts
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 231.25, ALogP 2.42, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3cccc(N)c3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: VNFJFMAVCAKXNG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.69, ALogP 6.7, HBA 6, HBD 3, PSA 92.78, QED 0.3
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(N)cc3)(c3ccccc3)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: RNYFRBJPURSPJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition activity against HIV-1 protease. 
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 517.69, ALogP 6.7, HBA 6, HBD 3, PSA 92.78, QED 0.3
Compound (SMILES): O=C(O)c1cc(Cc2ccccc2)c(O)c2ccccc12
InChIKey: KLYSMSOKAMIIQU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 278.31, ALogP 3.83, HBA 2, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(-c3cccnc3)nn12
InChIKey: AOQQKAFTTRHCAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.33, ALogP 2.41, HBA 6, HBD 1, PSA 84.65, QED 0.62
Compound (SMILES): CCCCc1nc2[nH]cnc2c2nc(Cc3ccccc3)nn12
InChIKey: ISDAJHAVMKDUBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 binding to human Adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 306.37, ALogP 2.93, HBA 5, HBD 1, PSA 71.76, QED 0.62
Compound (SMILES): Cc1ccc(Cc2ccc3ccccc3c2O)cc1
InChIKey: NNWJRURPRFDYDN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 248.32, ALogP 4.44, HBA 1, HBD 1, PSA 20.23, QED 0.71