lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C(=O)C1=C(O)CCCC1=O
InChIKey: GRPCDGRLPHAMEO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver
Measurement: IC50 = 93300 nM (pChEMBL 4.03000020980835)
Descriptors: MW 182.22, ALogP 1.78, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CCC(=O)C1=C(O)CCCC1=O
InChIKey: ROVGIVWUAMEQQN-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 168.19, ALogP 1.53, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cccnc1.O=C(O)C(F)(F)F
InChIKey: UXHJAMOJFZGIJJ-FTBISJDPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.48, ALogP 3.27, HBA 6, HBD 1, PSA 82.91, QED 0.51
Compound (SMILES): N=C(N)c1cccc(CCc2c[nH]cn2)c1
InChIKey: RZRFLWGZONKLLU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 214.27, ALogP 1.48, HBA 2, HBD 3, PSA 78.55, QED 0.53
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: GRXPQOUAINJPSF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 506.3, ALogP 3.63, HBA 5, HBD 1, PSA 117.82, QED 0.31
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCc4nccn4Cc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: WIASTSYPMAZTMZ-OLSQIBRISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for FK506 binding protein 12 using [3H]-dihydro FK-506 radioligand was determined
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 962.23, ALogP 6.94, HBA 14, HBD 2, PSA 185.18, QED 0.13
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: BBVGRROSWSHBNU-YHYXMXQVSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of cRaf1 kinase in cascade assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.05, ALogP 4.41, HBA 2, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): COc1ccc(C)cc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: RAWLZBUZFGOUJJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat hippocampus (+ 10 uM) CES membrane using [3H]prazosin as radioligand
Measurement: Ki = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 401.51, ALogP 1.03, HBA 8, HBD 1, PSA 71.74, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(C)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(O)C2S1
InChIKey: KLQUNDOIRWHEPS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.59, ALogP 3.8, HBA 8, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): Cc1nc(C)c2c(O)cc(=O)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2n1
InChIKey: YROKAAIPBSCMJN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was tested for inhibition against Angiotensin II receptor, type 1
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 425.45, ALogP 3.01, HBA 8, HBD 2, PSA 122.47, QED 0.45
Compound (SMILES): CC(O)CCC(=O)N(c1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C
InChIKey: WIQNTCSSBLTCDW-FXMQYSIJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was tested for inhibition against Angiotensin II receptor, type 1
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 437.5, ALogP 3.14, HBA 6, HBD 3, PSA 132.3, QED 0.47
Compound (SMILES): NC(=O)N(O)CCC#C[C@@H]1CC[C@@H](CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)O1
InChIKey: DOXXMQHNZRHZPH-RPBOFIJWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 498.57, ALogP 3.38, HBA 5, HBD 2, PSA 82.27, QED 0.35
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(F)cc1
InChIKey: WRHMVVBZEGKLID-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.37, ALogP 2.4, HBA 5, HBD 1, PSA 117.82, QED 0.58
Compound (SMILES): CCCCCCCCCCCCOc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: MMRPWFXUDCGZJT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 484.59, ALogP 6.89, HBA 7, HBD 3, PSA 109.36, QED 0.17
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1OC
InChIKey: FWOUQLGHGBDLRO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)CSSC1(C)C
InChIKey: XIEUPQCARGIGOP-ZEUUDXFQSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 1165.41
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2cc(I)c(O)c(I)c2)NC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: ZHARLIJAVUCVJG-YLYTWGDESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase against 100 uM cdc2 substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1403.18
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: PZWNLWJZVFBFLW-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457.51, ALogP 3.48, HBA 6, HBD 1, PSA 121.06, QED 0.41
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: XNEMZTXZYNPGGJ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.39, ALogP 1.96, HBA 6, HBD 2, PSA 155.12, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(O)c3c(C)cc(C)nc3n2)cc1
InChIKey: GCSUBMSZKQPPKZ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 280.33, ALogP 3.63, HBA 4, HBD 1, PSA 55.24, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(O)c3ccc(C)nc3n2)cc1
InChIKey: USFXGJMYRKGHCG-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1c(C)noc1C
InChIKey: PTQTUHGWGGIJET-NTCAYCPXSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]PN-200110 binding to Calcium channel in guinea pig heart membrane
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 320.35, ALogP 2.71, HBA 7, HBD 1, PSA 94.15, QED 0.68
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: OASHABONOBLALZ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.39, ALogP 1.96, HBA 6, HBD 2, PSA 155.12, QED 0.5
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: VYEVWEXAZHYYOG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 449.27, ALogP 3.27, HBA 6, HBD 2, PSA 138.05, QED 0.49
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)O)c(C)c1
InChIKey: HPSAUYZMBXCLSF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 406.46, ALogP 3.18, HBA 5, HBD 1, PSA 117.82, QED 0.56
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](OCOCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: UHTPMHRXRLZCNE-XENPUYAESA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for FK506 binding protein 12 using [3H]-dihydro FK-506 radioligand was determined
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 912.17, ALogP 6.67, HBA 13, HBD 2, PSA 176.59, QED 0.08
Compound (SMILES): Nc1[nH]nc2ccc(CN3C(=O)N(Cc4ccc5n[nH]c(N)c5c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIKey: SNDNVFWPJDWEQH-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was evaluated for inhibition of HIV protease
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 616.73, ALogP 3.99, HBA 7, HBD 6, PSA 173.41, QED 0.15
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: BJSDNVVWJYDOLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 426.9, ALogP 3.7, HBA 5, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): Cc1c(CN2CCOCC2)c2ccccc2n1C(=O)c1cccc2ccccc12
InChIKey: HHLKAXSAKNNFRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 384.48, ALogP 4.62, HBA 4, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1c(Cl)cccc1Cl
InChIKey: PBRYZURBFBBXQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 461.35, ALogP 4.35, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): C[C@@H](O)[C@@H]1C(=O)N2S/C(=C/C(=O)OC(C)(C)C)S[C@@H]12
InChIKey: DLENFYKPEDPEMB-DLZCNNAWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HLE) was determined
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 1.73, HBA 6, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): C[C@H]1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-COAOWADVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for binding affinity towards mu receptor in presence of [3H]NAL radioligand
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): C/C=C1/c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: GPGQEGGSDSKZFR-ZUWFHJRGSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding activity against Dopamine receptor D1 in rat brain, using [3H]SCH-23390 as the radioligand
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.89, ALogP 4.85, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: ASIRPKXJTMFOPA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding activity against Dopamine receptor D1 in rat brain, using [3H]SCH-23390 as the radioligand
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 338.88, ALogP 4.55, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): C=C1c2ccccc2C=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: YVKWMORDCBVMMB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding activity against Dopamine receptor D1 in rat brain, using [3H]SCH-23390 as the radioligand
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.87, ALogP 4.46, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): N=C(N)c1cccc(-c2c[nH]cn2)c1
InChIKey: JDONDUDBEXMQJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 186.22, ALogP 1.36, HBA 2, HBD 3, PSA 78.55, QED 0.49
Compound (SMILES): N=C(NCCc1ccccc1)c1ccc(Cc2c[nH]cn2)cc1
InChIKey: PCLXNCUBTDPBMF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.4, ALogP 3.16, HBA 2, HBD 3, PSA 64.56, QED 0.48
Compound (SMILES): N=C(NCc1ccc(C(F)(F)F)cc1)c1ccc(Cc2c[nH]cn2)cc1
InChIKey: JXOKPIBNLUZFEA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of N-alpha-methylhistamine binding to histamine H3 receptor of guinea pig brain membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.37, ALogP 4.13, HBA 2, HBD 3, PSA 64.56, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)OC2OC(CO)C(OCc3ccccc3)C(O)C2[S+]1[O-]
InChIKey: KDBBEZMVTNNNFG-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.46, ALogP 0.59, HBA 8, HBD 2, PSA 117.51, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(F)cc1Cl
InChIKey: MXRFMWCWEKFYAI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 444.89, ALogP 3.84, HBA 5, HBD 0, PSA 60.77, QED 0.61
Compound (SMILES): CCc1ccc(Cc2c(C(F)(F)F)n[nH]c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: KCZDEMMGMVMSRM-NSIVTLKISA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in uptake of methyl-alpha-D-(U-14C)glucopyranoside incubated for 2 hrs by microplate scintillation counting method
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 432.4, ALogP 0.76, HBA 7, HBD 5, PSA 128.06, QED 0.46
Compound (SMILES): C/C=C/[C@@H]1C[C@H](OC(=O)C(C)(C)CC)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: FPFKPDQXLUTVQE-XNFUBWTISA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 446.63, ALogP 5.22, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(-n3cnc(Cl)c3Cl)cc2)c2ccccc2)c1
InChIKey: BKUDGMPUAUOPSY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.36, ALogP 5.22, HBA 5, HBD 3, PSA 106.02, QED 0.25
Compound (SMILES): CC(C)N1CCCC(COC(=O)c2ccccc2N2C(=O)CCC2=O)C1
InChIKey: CSZKNYBZEVPEJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32297
Assay: Inhibitory activity on nicotinic acetylcholine receptor alpha3
Measurement: IC50 ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 358.44, ALogP 2.62, HBA 5, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CCN1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: FSFZRNZSZYDVLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.36, ALogP 4.83, HBA 5, HBD 0, PSA 43.7, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: HECCHSXNGDXQJD-UIOOFZCWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition of N-type calcium channel influx in IMR-32 human neuroblastoma cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 590.86, ALogP 4.44, HBA 7, HBD 1, PSA 82.19, QED 0.46
Compound (SMILES): C/C=C/[C@@H]1C[C@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: CUCZESZCSRJKHQ-ZQLHKXBASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.6, ALogP 4.83, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): C/C=C\[C@@H]1C[C@H](OC(=O)C(C)(C)CCC)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: LXCWFROQZQLQQQ-HXYZHAITSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.66, ALogP 5.61, HBA 5, HBD 1, PSA 72.83, QED 0.38
Compound (SMILES): COc1ccccc1-c1cc(O)c2cccnc2n1
InChIKey: DUQKMZGCYQDTGO-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 252.27, ALogP 3.01, HBA 4, HBD 1, PSA 55.24, QED 0.76
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2cc(Cl)c(-n3cccc3)cc2Cl)c2ccccc2)c1
InChIKey: HVUHZPALQDNSEC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 479.37, ALogP 5.83, HBA 4, HBD 3, PSA 93.13, QED 0.23
Compound (SMILES): C/C=C\[C@@H]1C[C@H](OC(C)=O)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: USQIRGUWDVHVHW-KLYIYTIGSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.52, ALogP 3.81, HBA 5, HBD 1, PSA 72.83, QED 0.57
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)N2C(=O)C(C(C)C)[C@H]2S1
InChIKey: LYDLWKZGIHSCPN-FQNRMIAFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human leukocyte elastase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.41, ALogP 3.15, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2Cc1cccc(Cl)c1Cl
InChIKey: BZRMZSWAAQYRME-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.36, ALogP 4.71, HBA 4, HBD 0, PSA 43.7, QED 0.57
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CC1CCCCC1.O=C(O)C(F)(F)F
InChIKey: FAYYSMVNGICYHJ-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.54, ALogP 4.4, HBA 5, HBD 1, PSA 70.02, QED 0.62
Compound (SMILES): CCC(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C(C)C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIKey: DGUFEUXWCGWGJS-WBJXLNGTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.62, ALogP 4.91, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(CCCc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: QIZHTCXZLIEVJQ-GCXHJFECSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 580.77, ALogP 3.01, HBA 7, HBD 3, PSA 103.37, QED 0.35
Compound (SMILES): CCC(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=CC[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
InChIKey: WHOSSWGCARIJDM-FKNYLGRYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.54, ALogP 4.03, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(F)(F)F)C(=O)N2[C@H]1C(=O)OCc1ccccc1
InChIKey: RSRCHQNINCTHRF-NTZNESFSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.39, ALogP 1.84, HBA 5, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CC(Cn1ccnc1)Cn1c(=O)[nH]c2c(Cl)cccc2c1=O
InChIKey: QDHOPXADCKPWEU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.76, ALogP 1.88, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCN(C)C.O=C(O)C(F)(F)F
InChIKey: HNZGCSQEKYQWBJ-BDQAORGHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 2.39, HBA 6, HBD 1, PSA 73.26, QED 0.65
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1C1CCCCC1.O=C(O)C(F)(F)F
InChIKey: ZIDYEPUTBDUCIL-FTBISJDPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.52, ALogP 4.33, HBA 5, HBD 1, PSA 70.02, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccccc1Cl
InChIKey: UOJPILVDLNONQO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.9, ALogP 3.7, HBA 5, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1
InChIKey: DXPRKHIXIBCRGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 426.9, ALogP 3.7, HBA 5, HBD 0, PSA 60.77, QED 0.64
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
InChIKey: CAJHISVZIBKHHS-NGTAMTFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Concentration producing half-maximal inhibition of specific binding of. [125I]Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral cortex
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 907.08, ALogP -0.84, HBA 10, HBD 10, PSA 332.97, QED 0.04
Compound (SMILES): C/C=C/CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(N)=O
InChIKey: BDESPKAEHLWLOL-UVFDDTEOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Concentration producing half-maximal inhibition of specific binding of. [125I]Bolton-Hunter Substance P to NK-1 receptors in the guinea pig cerebral cortex
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 905.07, ALogP -1.06, HBA 10, HBD 10, PSA 332.97, QED 0.04
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2ccccn2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: WIDQBFDIEBQKIV-ZCLKUGBOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 567.69, ALogP 1.61, HBA 8, HBD 3, PSA 133.33, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: MGQGMSBZCVCODU-ASDGIDEWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 567.69, ALogP 1.61, HBA 8, HBD 3, PSA 133.33, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2N)cc1
InChIKey: RMYHYDABGVQXCU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.5, ALogP 4.23, HBA 5, HBD 2, PSA 90.01, QED 0.52
Compound (SMILES): CCCCCCCCSc1nc(Cc2cn(CC(=O)NC(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)cn2)c[nH]1
InChIKey: FZLRRIXGBPKPET-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibitory activity against human cytomegalovirus (hCMV) protease in the presence of zinc
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 645.83, ALogP 6.01, HBA 9, HBD 2, PSA 128.2, QED 0.07
Compound (SMILES): C/C=C\[C@@H]1C[C@H](OC(=O)[C@@H](C)CC)[C@@H]2[C@@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H](C)C=C[C@H]2C1
InChIKey: CUCZESZCSRJKHQ-PKDMDHCWSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.6, ALogP 4.83, HBA 5, HBD 1, PSA 72.83, QED 0.46
Compound (SMILES): CC[C@@]1(NC(=O)C(F)(F)F)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@@H]21
InChIKey: MKMWHMQBOPUMNV-BJOOFOGMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.45, ALogP 1.3, HBA 6, HBD 1, PSA 109.85, QED 0.52
Compound (SMILES): CC(=O)C1=C(O)CCCC1=O
InChIKey: YKOOMGHHVDVJAY-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-hydroxyphenylpyruvate dioxygenase from pig liver
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 154.16, ALogP 1.14, HBA 3, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O
InChIKey: SBJLJOFPWOYATP-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition against human angiotensin II receptor, type 1 (AG2-R)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 509.61, ALogP 3.63, HBA 6, HBD 3, PSA 129.89, QED 0.35
Compound (SMILES): O=C(Oc1cc(=O)oc2ccccc12)C1CC1
InChIKey: OPBIHQGHWJGTFK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 230.22, ALogP 2.11, HBA 4, HBD 0, PSA 56.51, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: COXVTLYNGOIATD-HVMBLDELSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 1955 nM (pChEMBL 5.710000038146973)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N/c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: OHMJKMNGYYWCHB-HVMBLDELSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of preS1-peptide binding to human HA-tagged NTCP in U2OS expresseing NTCP in incubated for 24 hrs using Myrcludex B as substrate by competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): Cn1ccc2ccc3c4[nH]c5cccc(Br)c5c4c4c(c3c21)C(=O)NC4=O
InChIKey: XYMYMSOAMWEUBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.25, ALogP 4.61, HBA 3, HBD 2, PSA 66.89, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1cccc(Cl)c1Cl
InChIKey: RSIFAPRZMRWEKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Evaluated for binding affinity against recombinant human peripheral cannabinoid receptor 2
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 461.35, ALogP 4.35, HBA 5, HBD 0, PSA 60.77, QED 0.58
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12
InChIKey: HKGWQUVGHPDEBZ-OLZOCXBDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1F.O=C(O)C(F)(F)F
InChIKey: FXGDLYVGIDYDRG-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 447.49, ALogP 4.01, HBA 5, HBD 1, PSA 70.02, QED 0.49
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1
InChIKey: GLXQEUGDWMYWCC-AREMUKBSSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 493.01, ALogP 4.35, HBA 5, HBD 2, PSA 86.18, QED 0.29
Compound (SMILES): N=C(N)c1cccc(OC(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1
InChIKey: ASNZDVQVMZCLKA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 442.52, ALogP 3.97, HBA 4, HBD 3, PSA 108.51, QED 0.38
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2c(=O)n1CCCCCn1ccnc1
InChIKey: FPHKLPYHUMXACE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 332.79, ALogP 2.41, HBA 5, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4c[n+](C(F)(F)F)ccn4)n3)cc2)cc1
InChIKey: TTWODKNGFIYTSD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 491.48, ALogP 3.09, HBA 7, HBD 2, PSA 116.01, QED 0.4
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2c(=O)n1CCCCn1ccnc1
InChIKey: CPINZATWXVZPOH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.76, ALogP 2.02, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4cc(C(F)(F)F)ccn4)n3)cc2)cc1
InChIKey: FYRWSSHJWBHTPP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 489.48, ALogP 4.34, HBA 7, HBD 2, PSA 112.13, QED 0.42
Compound (SMILES): CCC(C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C(C)C)[C@H](CCC(=O)C[C@@H](O)CC(=O)OC)[C@@H]12
InChIKey: FPDPJFFHQHKQBE-QCBSSCQQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of microsomal rat liver HMG-CoA reductase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 464.64, ALogP 4.73, HBA 6, HBD 1, PSA 89.9, QED 0.35
Compound (SMILES): CO[C@@]1(NC(=O)C(F)(F)F)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@@H]21
InChIKey: SYFPYMJRNINJDU-CXMBCZLWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.42, ALogP 0.49, HBA 7, HBD 1, PSA 119.08, QED 0.38
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@](C)(NC(=O)C(F)(F)F)[C@H]2S1(=O)=O
InChIKey: PBFYZPDIXDXMIS-UXEPBGEESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.42, ALogP 0.91, HBA 6, HBD 1, PSA 109.85, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(O)cc(-c3ccc(F)cc3)nc2n1
InChIKey: KGFUEOKHUVKWBU-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 268.29, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.73
Compound (SMILES): Cc1cnc2nc(-c3ccc(F)cc3)cc(O)c2c1
InChIKey: FGJIRNQLEMABNS-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CCOC(=O)C1CC(=O)C=C(OC(=O)C2CC2)C1
InChIKey: LTAQEJVORRDKTA-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 252.27, ALogP 1.37, HBA 5, HBD 0, PSA 69.67, QED 0.71
Compound (SMILES): O=C1CCCC(OC(=O)C2CC2)=C1Cl
InChIKey: TVSQPGAHTWMEFK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 214.65, ALogP 2.14, HBA 3, HBD 0, PSA 43.37, QED 0.66
Compound (SMILES): O=C(O)c1nc(CO)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DBYJOZNUSPQPFO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was tested for inhibition against Angiotensin II receptor, type 1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.45, ALogP 1.99, HBA 8, HBD 3, PSA 158.08, QED 0.39
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1Cl
InChIKey: ZNPURVOKYHOMBC-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.68, ALogP 2.93, HBA 3, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): O=C(C1=C(c2ccccc2)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2[S+]1[O-])c1ccccc1
InChIKey: ITIHVDMPRXTXIT-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 686.83, ALogP 7.5, HBA 7, HBD 0, PSA 86.28, QED 0.09
Compound (SMILES): O=C(C1=C(c2ccccc2)OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2S1)c1ccccc1
InChIKey: QZFIJMNKESHDLO-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 670.83, ALogP 8.48, HBA 7, HBD 0, PSA 63.22, QED 0.12
Compound (SMILES): Oc1cc(-c2ccc(F)cc2)nc2ncccc12
InChIKey: OVYNUIGNLQPXLC-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): O=C1CCCC(=O)C1=C(O)c1ccccc1
InChIKey: WUYUXKITFJSTFR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Concentration required to achieve 50% inhibition against 4-Hydroxyphenylpyruvate dioxygenase (HPPD) from pig liver
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 216.24, ALogP 2.28, HBA 3, HBD 1, PSA 54.37, QED 0.44
Compound (SMILES): NC(=O)N(O)Cc1ccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)o1
InChIKey: WTUOCEYWCJZOOS-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 454.96, ALogP 4.11, HBA 5, HBD 2, PSA 86.18, QED 0.41
Compound (SMILES): CC(Cn1ccnc1)Cn1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIKey: LBWJVMNHUULPIE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 318.76, ALogP 1.88, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): CNc1cc(-c2ccc(NS(=O)(=O)c3ccc(N(C)C)cc3)cc2)nn1-c1ccc(C)cc1
InChIKey: UXKFMDPONNJUQW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 461.59, ALogP 4.76, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): CO[C@]1(NC(=O)C(F)(F)F)C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@@H]21
InChIKey: SYFPYMJRNINJDU-UXEPBGEESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.42, ALogP 0.49, HBA 7, HBD 1, PSA 119.08, QED 0.38
Compound (SMILES): COc1ccccc1-c1cc(O)c2c(C)ccnc2n1
InChIKey: XIXVOSMVHPVEEW-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine tubulin polymerization
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.3, ALogP 3.32, HBA 4, HBD 1, PSA 55.24, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)OC2OC(CO)C(OCc3ccccc3)C(OCc3ccccc3)C2[S+]1[O-]
InChIKey: IQBZOTNDEVWKHV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.59, ALogP 2.82, HBA 8, HBD 1, PSA 106.51, QED 0.41
Compound (SMILES): O=c1ccc2c(CO)nc(CO)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GCRKPEJIEZYAGJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Compound was tested in vitro for inhibitory activity against human Angiotensin II receptor in cultured preadipocytes
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 441.45, ALogP 1.67, HBA 9, HBD 3, PSA 142.7, QED 0.36
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: IBBAKMGKCRCQFI-RCOQGGFDSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against Growth factor receptor bound protein 2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1281.37
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(OC(C(=O)O)C(=O)O)cc2)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: SJWIXULSXVRBJX-IGDSTCQPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against Growth factor receptor bound protein 2
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 1395.53
Compound (SMILES): CSCC[C@H]1NC(=O)CNC(=O)[C@@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VDYKUNBFSFRIKU-IGDSTCQPSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against Growth factor receptor bound protein 2
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 1373.47
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1C(C)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: JKUSUSRCQYFROQ-ZCFMRUMMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.52, ALogP 4.43, HBA 5, HBD 1, PSA 70.02, QED 0.48
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: MLUKLLQGDVOHBO-JIDHJSLPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 443.52, ALogP 4.07, HBA 5, HBD 1, PSA 70.02, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.O=C(O)C(F)(F)F
InChIKey: WKFSYCJWPAIVCV-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 465.48, ALogP 4.15, HBA 5, HBD 1, PSA 70.02, QED 0.47
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PJOJGHFJBGLYHQ-BQAIUKQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor expressed in HEK293 cells using des-Gly10-[125I]Tyr,5 DLeu,6 NMeLeu,7 Pro9-NEt GnRH as radioligand.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.49, ALogP 4.89, HBA 5, HBD 1, PSA 70.02, QED 0.39