lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: VFJMPSQRCVUSOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.37, ALogP 5.42, HBA 2, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2F)c2ccccc2F)n1
InChIKey: GDDNQACXSFFUGL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.41, ALogP 3.19, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(/C=C(\Br)c3ccccc3)c(F)c2)C(=O)O1
InChIKey: HIZCYYJQUDBHFG-NBPJVQFTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B in rat primary hepatocytes
Measurement: IC50 < 9400 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 433.28, ALogP 4.18, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCc1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIKey: GZVPSVQQXUIXBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 260.31, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCc1ccc2c(c1)Oc1ccccc1[S+]2[O-]
InChIKey: BQJREPACXANOEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 244.31, ALogP 3.52, HBA 2, HBD 0, PSA 32.29, QED 0.72
Compound (SMILES): CCc1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: HDRNHHBGLXBGMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 260.31, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccc3c4c(ccc1c24)CC3
InChIKey: KXXTXVWQWURROS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.43, ALogP 4.81, HBA 4, HBD 2, PSA 66.76, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN
InChIKey: ZZIFSFUTXMJRDR-GSDHBNRESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin with 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 538.69, ALogP 2.27, HBA 6, HBD 4, PSA 139.62, QED 0.19
Compound (SMILES): CCCN(C/C=C(\C)CCC=C(C)C)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C/C=C(\C)CCC=C(C)C)CCC
InChIKey: DLLSYRQYUVKXTK-UMERNZKGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 586.81, ALogP 6.5, HBA 4, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(C4=NOC(C(=O)O)C4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: XWAWRLLRDPZTQI-OQIGUVFWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using cell-selectin protein assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 772.99, ALogP 10.7, HBA 6, HBD 4, PSA 153.97, QED 0.04
Compound (SMILES): O=C(/C=C/c1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)[nH]c2-c2ccc(C3=NOC(C(=O)O)C3)cc2)cc1)NCCCc1ccccc1
InChIKey: NKTQAYRBHLQOBA-FSJBWODESA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using cell-selectin protein assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 665.79, ALogP 7.35, HBA 6, HBD 3, PSA 119.91, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: WATKOIAPIUQRLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against monoamine oxidase B (MAO B) from rat brain using a radiometric procedure with [14C]- phenethylamine.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 265.27, ALogP 2.42, HBA 3, HBD 1, PSA 63.24, QED 0.73
Compound (SMILES): CC(C)=CCCC(C)SCC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: CRZHANPLXOIADK-YNWRIEOZSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from pig liver
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.79, ALogP 9.6, HBA 2, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCSC(C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: GEVBRBRQHZECDC-VPTOSAMDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Compound was tested for inhibition of purified Oxidosqualene-lanosterol cyclase from Candida albicans
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 446.79, ALogP 9.6, HBA 2, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(O)c12
InChIKey: SPCIYGNTAMCTRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells transiently expressing human 5-hydroxytryptamine 2B receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CN(CCCCCCOC1CCN(C(=O)c2ccc(F)cc2)CC1)C1CC1
InChIKey: WJFVTGWPUVSMHU-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 376.52, ALogP 4.1, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](c2ccc(CN3CCCCC3)cc2)CC1
InChIKey: AMKFOVYTEUFMCU-HCGLCNNCSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 441.02, ALogP 6.48, HBA 3, HBD 0, PSA 32.78, QED 0.53
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(C)nn(C)c2c1
InChIKey: PRCHKVZWEFWXHR-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 315.46, ALogP 3.94, HBA 4, HBD 0, PSA 30.29, QED 0.49
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: UCIDPJLYUKNYFZ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): Fc1ccc(CCN2CCN(CC(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: VFHKZPKYRSMQOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 450.54, ALogP 3.63, HBA 5, HBD 1, PSA 52.98, QED 0.45
Compound (SMILES): O=C(c1nc(-c2c[nH]c3ccccc23)c[nH]1)c1c[nH]c2cc(O)ccc12
InChIKey: TVPNFKRGOFJQOO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 342.36, ALogP 3.98, HBA 3, HBD 4, PSA 97.56, QED 0.37
Compound (SMILES): Brc1ccc2c(-c3c[nH]c(-c4c[nH]c5cc(Br)ccc45)n3)c[nH]c2c1
InChIKey: BIGUXWQKCPFOAH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 456.14, ALogP 6.23, HBA 1, HBD 3, PSA 60.26, QED 0.29
Compound (SMILES): CN1C[C@H](c2c[nH]c3c(Br)c(Br)cc(O)c23)NC[C@H]1c1c[nH]c2cc(Br)ccc12
InChIKey: AUJKXAIGSXKZBR-SJORKVTESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Compound was tested for its binding affinity towards Rat-1 cells stably expressing hamster Alpha-1b adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 583.12, ALogP 5.96, HBA 3, HBD 4, PSA 67.08, QED 0.24
Compound (SMILES): S=c1[nH]ccn1Cc1cc(Cl)ccc1Cl
InChIKey: MMXZLSMNAGOWIL-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2)c1C
InChIKey: KUIYVKNCDZSGKO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.45, ALogP 3.41, HBA 6, HBD 2, PSA 101.3, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2ccccc2)c1Cl
InChIKey: WTINQQTUVWDWMI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.87, ALogP 3.75, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4ccccc4C)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: FRBYDUAKYLDUIV-MJPWBCPGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 828.07, ALogP 6.01, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): CCN(CC)Cc1cn(Cc2ccccc2C)c2cc(NC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc3ccccc3)ccc12
InChIKey: PLPKNHNUXBVVII-COCZKOEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 816.06, ALogP 5.87, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccccc4C)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: KUGOMSVZFZIOJB-COCZKOEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 814.05, ALogP 5.62, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): FC1(CCc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: WMPPKOCCVMTGGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 431.56, ALogP 5.12, HBA 4, HBD 1, PSA 49.74, QED 0.42
Compound (SMILES): O=C(O)CCC(=O)NO
InChIKey: AGEUQNZXCIVHPB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 133.1, ALogP -0.64, HBA 3, HBD 3, PSA 86.63, QED 0.35
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: SFUOJIHGRBIUMD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 457.33, ALogP 4.14, HBA 7, HBD 1, PSA 98.5, QED 0.46
Compound (SMILES): Fc1ccccc1CCC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: GOFZPMIWBMSUFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.55, ALogP 5.26, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): FC1(Cc2ccccc2C(F)(F)F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: QCGOFEMUVCYZKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 485.53, ALogP 5.75, HBA 4, HBD 1, PSA 49.74, QED 0.34
Compound (SMILES): O=C(O)CCC(CC(=O)NO)C(=O)O
InChIKey: PILHIJIJVLWKNF-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for the neuroprotective effect determined by inhibition of GCP II
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 205.17, ALogP -0.55, HBA 4, HBD 4, PSA 123.93, QED 0.34
Compound (SMILES): O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: GFWPWSNIXRDQJC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain (unknown origin) using Z-FR-MCA as substrate by spectrofluorimetric method
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 556.48, ALogP 4.5, HBA 11, HBD 7, PSA 198.12, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)O)on4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: HGCOXELBRWEQRV-OQIGUVFWSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using cell-selectin protein assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 770.97, ALogP 11.47, HBA 6, HBD 4, PSA 158.41, QED 0.04
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)csc2c1
InChIKey: LLPVLKAPTAKNIR-SNAWJCMRSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 428.4, ALogP 6.38, HBA 3, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1
InChIKey: CMYCCJYVZIMDFU-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): O=C(O)CCC(CP(=O)(O)Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIKey: SVAHMQCUSNJPRX-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.2, ALogP 2.72, HBA 3, HBD 3, PSA 111.9, QED 0.27
Compound (SMILES): S=c1[nH]ccn1Cc1cccc(Cl)c1
InChIKey: FRNBUOASTZWRQU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 224.72, ALogP 3.25, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: PPQXZSWFDQGWBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 400.53, ALogP 3.5, HBA 5, HBD 1, PSA 52.98, QED 0.52
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)coc2c1
InChIKey: JYNZIOFUHBJABQ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 442.4, ALogP 6.92, HBA 3, HBD 0, PSA 25.61, QED 0.24
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)noc2c1
InChIKey: VCDXTQIRGMIUCZ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.38, ALogP 6.31, HBA 4, HBD 0, PSA 38.5, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1cc(C)ccc1C2=O
InChIKey: DHAQHPQWIZMARH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.35, ALogP 2.33, HBA 4, HBD 1, PSA 80.31, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: CPEJWUGAQDQTIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.32, ALogP 2.02, HBA 4, HBD 1, PSA 80.31, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1S2(=O)=O
InChIKey: WUMSWKQZBOVGMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.32, ALogP 2.02, HBA 4, HBD 1, PSA 80.31, QED 0.75
Compound (SMILES): Cl.N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
InChIKey: KGHYQYACJRXCAT-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibitory concentration against human thymidine phosphorylase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 242.67, ALogP 0.29, HBA 3, HBD 3, PSA 92.81, QED 0.7
Compound (SMILES): CN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
InChIKey: ABTSFZNLJVMLDO-QZTJIDSGSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.34, ALogP 4.79, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1
InChIKey: LAMOPTHKUCXUCN-HZPDHXFCSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibitory activity against Oxidosqualene-lanosterol cyclase from human liver microsomes
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 432.33, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCC[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: SNIFLSAJCDXIOR-XMNJRNTESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 859.05, ALogP 1.21, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): S=c1[nH]ccn1Cc1cc(Cl)cc(Cl)c1
InChIKey: WNDLIWAVKYVPBQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): Fc1cccc(Cn2cc[nH]c2=S)c1
InChIKey: BVQNVINXXGBFBH-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 208.26, ALogP 2.73, HBA 2, HBD 1, PSA 20.72, QED 0.75
Compound (SMILES): Fc1cccc(CC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: LPPYLTGGPIRXQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 435.52, ALogP 4.87, HBA 4, HBD 1, PSA 49.74, QED 0.45
Compound (SMILES): FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: FQTAWOSMTOTGBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.53, ALogP 4.73, HBA 4, HBD 1, PSA 49.74, QED 0.47
Compound (SMILES): c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: DGBLGFKUPSZRAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d receptor
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 399.54, ALogP 4.64, HBA 4, HBD 1, PSA 49.74, QED 0.49
Compound (SMILES): COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: GNCVFLHSYVGQQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound is evaluated for the inhibitory against HIV -1 reverse transcriptase with rAdT as the template primer.
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 494.33, ALogP 5.72, HBA 7, HBD 0, PSA 119.82, QED 0.14
Compound (SMILES): CCCN(c1nccc(-c2c(Cl)cc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: SPFHQARDCUZUIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Effective dose against CRF stimulated cAMP production in CHO cells expressing human Corticotropin releasing factor receptor 1
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.94, ALogP 5.22, HBA 5, HBD 0, PSA 47.48, QED 0.58
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1
InChIKey: KSZPRUJKMRILRZ-ZDUSSCGKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.29, ALogP 1.51, HBA 3, HBD 2, PSA 79.29, QED 0.86
Compound (SMILES): Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1Cl
InChIKey: DXPXPVHLPOANFF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.62, ALogP 4.37, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCCNC(=O)c2ccccc2)C(=O)NO)cc1
InChIKey: DQDADFDSBHVWPP-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 555.61, ALogP 2.7, HBA 8, HBD 3, PSA 143.5, QED 0.18
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1Br
InChIKey: ZTDPIDKIFMWYDY-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between(10-14)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.17, ALogP 3.06, HBA 3, HBD 2, PSA 40.95, QED 0.83
Compound (SMILES): S=c1[nH]ccn1Cc1ccc(Cl)cc1Cl
InChIKey: MKOFKSXCLASLCV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): S=c1[nH]ccn1Cc1ccc(Cl)c(Cl)c1
InChIKey: XZMQQUBVNQBFME-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cc(Cn2cc[nH]c2=S)ccc1O
InChIKey: BABJGFMBQHGMGQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 251.27, ALogP 2.21, HBA 5, HBD 2, PSA 84.09, QED 0.5
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: VOICTBLLXAGMMO-BJESRGMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 552.63, ALogP -0.91, HBA 7, HBD 6, PSA 196.95, QED 0.26
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: URLVCROWVOSNPT-XOTOMLERSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory concentration needed to halve the control NADH oxidase activity in bovine heart submitochondrial particles (SMP)
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 606.93, ALogP 8.89, HBA 6, HBD 2, PSA 85.22, QED 0.08
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: NOXGIYRKHCVIQI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 1.94, HBA 7, HBD 1, PSA 98.5, QED 0.87
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)O)c1Br
InChIKey: ITTLWTXFEWOKLP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETB receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.2, ALogP 2.31, HBA 6, HBD 2, PSA 109.5, QED 0.86
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: XOTGKYTUNDYTBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.34, ALogP 3.37, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)c12
InChIKey: BACLASYRJRZXMY-UHFFFAOYSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as substrate assessed as decrease in H2S production preincubated for 3 mins in presence of homocysteine and lead nitrate followed by cysteine addition
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): CCN(CC)Cc1cn(Cc2cccc(C)c2)c2cc(NC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc3ccccc3)ccc12
InChIKey: QHKSVUGYRRLAFF-COCZKOEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 816.06, ALogP 5.87, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccccc4Cl)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: SZQHWIKPSZISJE-YATWDLPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 834.47, ALogP 5.97, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1
InChIKey: HNEXEAOIWBIZMC-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 835.84, ALogP 6.26, HBA 7, HBD 7, PSA 193.19, QED 0.03
Compound (SMILES): NC(=O)[C@@H]1CCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: WCYSVYGPAPZADV-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 524.58, ALogP -1.65, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: GWIQBMQXSQTVNB-LWYYNNOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 531.66, ALogP -0.16, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc(-c3ccc(/C=C/C(=O)NCCCc4ccccc4)cc3)c(-c3ccc(C4=NOC(C(=O)O)C4)cc3)[nH]2)cc1
InChIKey: YINDYXPTKYLHLB-FWSOMWAYSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin using cell-selectin protein assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 666.73, ALogP 6.85, HBA 6, HBD 4, PSA 153.97, QED 0.08
Compound (SMILES): CCN(CC)C(=O)N(C)C[C@H](O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: TYIBMMJUKQOSPL-QHCPKHFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Ability to inhibit 5-lipoxygenase in guinea pig
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.51, ALogP 4.24, HBA 4, HBD 1, PSA 65.9, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NFVNYBJCJGKVQK-ZDUSSCGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant stromelysin catalytic domain (SCD)
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.35, ALogP 2.69, HBA 3, HBD 3, PSA 91.42, QED 0.81
Compound (SMILES): O=[N+]([O-])c1nccn1Cc1nc(O)nc(O)c1Br
InChIKey: YFVCHPNRJMNURX-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 316.07, ALogP 0.8, HBA 8, HBD 2, PSA 127.2, QED 0.63
Compound (SMILES): O=[N+]([O-])c1nccn1Cc1nc(O)nc(O)c1Cl
InChIKey: LEOJCLYUHKTCJA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P07650
Assay: Inhibitory concentration against thymidine phosphorylase of Escherichia coli
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 271.62, ALogP 0.69, HBA 8, HBD 2, PSA 127.2, QED 0.62
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O
InChIKey: UESXELNYBIOROE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibitory constant of compound against T cell protein tyrosine phosphatase was determined
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.58, ALogP 3.64, HBA 5, HBD 4, PSA 153.11, QED 0.22
Compound (SMILES): CCCC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(C)C
InChIKey: PAUDRDJDSVHLDY-MJDOZKDYSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Compound was evaluated for mitogenic inhibition against Swiss 3T3 murine fibroblast cells.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 873.07, ALogP 1.6, HBA 9, HBD 10, PSA 276.85, QED 0.05
Compound (SMILES): O=[N+]([O-])c1nccn1Cc1cc(O)nc(O)n1
InChIKey: FSZYEFJUJVRQAW-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Compound was evaluated for its inhibitory activity against recombinant purified Escherichia coli Thymidine Phosphorylase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 237.18, ALogP 0.04, HBA 8, HBD 2, PSA 127.2, QED 0.57
Compound (SMILES): CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIKey: GKWPCEFFIHSJOE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.81, ALogP 3.56, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: IZYFVXZKRSFZGS-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 796, ALogP 5.4, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1cccc(F)c1
InChIKey: OSMWOUQXOWZMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.56, ALogP 4.19, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(I)cc1
InChIKey: HIEFOCVVJHTIMX-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 393.29, ALogP 3.26, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(Br)cc1
InChIKey: PCKHNNAQTBNCBG-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 346.29, ALogP 3.41, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ZHPQQZJJWUOHFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist induced [35S]GTP-gamma-S, binding in CHO cells expressing 5-HT 1d receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.57, ALogP 4.23, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): S=c1[nH]ccn1Cc1cccc(Cl)c1Cl
InChIKey: LVHGMHNWDAVLQN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3)c2cccc(OC)c2)cc1
InChIKey: YKYYEYSPBCTWSR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 376.5, ALogP 4.16, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): C=CCN1C2CCC1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(OC)c1)C2
InChIKey: YLFACYIHAHJLHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 416.57, ALogP 5.06, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): C=CCN1[C@@H]2CC[C@H]1C/C(=C(\c1ccccc1)c1ccc(C(=O)NCC)cc1)C2
InChIKey: MEXPGTSLRDTLMA-LJSCUKOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 19.09 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.54, ALogP 5.05, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OC(=O)O2
InChIKey: VKJGCWRFKHGFHT-OZPHKNKMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity against thromboxane A2 receptor evaluated by aggregation of human platelets
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 380.48, ALogP 4.23, HBA 5, HBD 2, PSA 93.06, QED 0.3
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: RQZOEJHWHDUMIP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.38, ALogP 1.63, HBA 4, HBD 3, PSA 116.71, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: ILYOLSHEQDWRAP-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 235.27, ALogP 2.5, HBA 4, HBD 1, PSA 63.86, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(=O)C2=C(C)N=C(C)/C(=C(/O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: YTYFONCKNDOXFI-AJSFTGFASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Tested for its ability to inhibit the binding of [125I]ET1 to the Endothelin B receptor in rat cerebellum membranes.
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 646.61, ALogP 5.77, HBA 13, HBD 2, PSA 213.29, QED 0.15
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC(=O)C2=C(C)N=C(C)/C(=C(/O)OC)[C@@H]2c2cccc([N+](=O)[O-])c2)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: YTYFONCKNDOXFI-NNVAXZCYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Tested for its inhibitory activity against Endothelin B receptor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 646.61, ALogP 5.77, HBA 13, HBD 2, PSA 213.29, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: BPFXSWYKPOABFN-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 622.67, ALogP 4.94, HBA 8, HBD 3, PSA 122.03, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: BQMLMSARZMEBIQ-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity for cloned human Beta-1 adrenergic receptor expressed in CHO cells, tested in the presence of I-iodocyanopindolol.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 590.66, ALogP 4.2, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: WFYIZTPIVKULTE-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 804.77, ALogP 7.14, HBA 6, HBD 5, PSA 133.52, QED 0.07
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(N)=O)[C@@H]2C[C@H]1OC(=O)O2
InChIKey: YZOCAKDGVCQOFA-OZPHKNKMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity against thromboxane A2 receptor evaluated by aggregation of human platelets
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.5, ALogP 3.63, HBA 5, HBD 2, PSA 98.85, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(/C(=C2/C[C@H]3CC[C@@H](C2)N3)c2ccccc2)cc1
InChIKey: BGQPVZUXEXWXKC-YJKMOJFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 74.73 nM (pChEMBL 7.130000114440918)
Descriptors: MW 346.47, ALogP 4.15, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: DDROZLZWYHYOQR-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 775.93, ALogP 4.63, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4ccc(OC(F)(F)F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: PSQPTKLJJATCRJ-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by SFLLRN-NH2 (at a concentration of 2 uM)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 876.04, ALogP 6.55, HBA 8, HBD 6, PSA 190.36, QED 0.03
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChIKey: ZVOLCUVKHLEPEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3C)c2ccc(OC)cc2)cc1
InChIKey: YBLMKLANMRPPGX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 1499 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.58, ALogP 5.24, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): Cc1cc(Cn2cc[nH]c2=S)ccc1O
InChIKey: NBMYMCOCHJZRJC-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 220.3, ALogP 2.61, HBA 3, HBD 2, PSA 40.95, QED 0.76
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Anti-androgenic activity at androgen receptor (unknown origin) expressed in HEK293 cells by BRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2ccccc2Cl)c2cccc(O)c2)cc1
InChIKey: DQEZVQATMHYPIQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity towards opioid receptor mu 1
Measurement: Ki = 14.98 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.04, ALogP 6.42, HBA 3, HBD 2, PSA 52.57, QED 0.42