lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: UIEMDECNRHYLAZ-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.4, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Oc1nnc(Cc2ccc3ccccc3c2)c2ccccc12
InChIKey: JIWDGFZAUIRGRG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 4.08, HBA 3, HBD 1, PSA 46.01, QED 0.6
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(CC4CCC4)CC3)cn2)c(F)c1
InChIKey: WPSZFFRTRLFRLY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 534.61, ALogP 4.98, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): Oc1nnc(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: NXHSNOLSHHNGHD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 305.16, ALogP 4.23, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIKey: IKXPVMNZZLUFCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in presence of 2 uM ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.98, ALogP 2.79, HBA 8, HBD 2, PSA 105.84, QED 0.44
Compound (SMILES): CC(C)(C)c1csc(Nc2cccc3[nH]ccc23)n1
InChIKey: ITGYBDHDFLFUCN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 271.39, ALogP 4.67, HBA 3, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): Fc1ccc(CN(CC2CCC2)C2CCNCC2)c(C(F)(F)F)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: OQNFDJJNTQSMQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 344.4, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: LLHWWSMXVXSYOQ-MSOLQXFVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 494.54, ALogP 1.23, HBA 6, HBD 5, PSA 161.5, QED 0.24
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2Cl)c(C)c1
InChIKey: IZTWDVIZDRDIQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.9, ALogP 3.97, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIKey: AOSLCGQGWXABMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.43, ALogP 3.45, HBA 8, HBD 1, PSA 115.84, QED 0.3
Compound (SMILES): FC(F)(F)c1ccccc1CN(CC1CC1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: VILBBVHEBGZUJO-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 312.38, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: DYPOBHGQRJNIIT-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by chromogenic assay
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 472.59, ALogP 1.38, HBA 6, HBD 5, PSA 161.5, QED 0.25
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccccc2[N+](=O)[O-])c(C)c1
InChIKey: CXRKRKZRSRKZLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.45, ALogP 3.23, HBA 8, HBD 1, PSA 115.84, QED 0.38
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(=O)NCCCN(C)C)cc2Cl)c(C)c1
InChIKey: OXTPSDDMJCCDJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 516.07, ALogP 3.65, HBA 8, HBD 2, PSA 105.04, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: MRCGIJIAIPEQAF-FWEHEUNISA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 607.7, ALogP 3.59, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-LJWNLINESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H](C(=O)N2[C@H](C(=O)OCc3ccccc3)[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: NVKGRFHLDCHWEL-DZUOILHNSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 635.76, ALogP 4.23, HBA 8, HBD 1, PSA 131.32, QED 0.22
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)N2[C@H](C(=O)OCc3ccccc3)[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: NVKGRFHLDCHWEL-GKQHHHCTSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 635.76, ALogP 4.23, HBA 8, HBD 1, PSA 131.32, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: DZPRMBZNOPJQKQ-KERJZVRCSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 629.71, ALogP 3.69, HBA 8, HBD 2, PSA 140.11, QED 0.18
Compound (SMILES): COc1ccc(Cc2nn(-c3ccc([N+](=O)[O-])cc3)c(=O)c3ccccc23)cc1OC
InChIKey: DPSANNQTAODFLE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.42, ALogP 3.9, HBA 7, HBD 0, PSA 96.49, QED 0.35
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(OCCCN(C)C)cc2Cl)c(C)c1
InChIKey: CNMYEWZVDOUQOP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.05, ALogP 4.3, HBA 8, HBD 1, PSA 85.17, QED 0.34
Compound (SMILES): O=C(CSc1nnnn1-c1cc(Cl)ccc1Cl)Nc1ccccc1[N+](=O)[O-]
InChIKey: FJBZBBBUUMYHAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.26, ALogP 3.61, HBA 8, HBD 1, PSA 115.84, QED 0.36
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@@H]1CCCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C1
InChIKey: WBQPKUXEXBTJLU-XWSJACJDSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 511.62, ALogP 1.87, HBA 8, HBD 1, PSA 131.32, QED 0.28
Compound (SMILES): CC(C)C(c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1)N(C)C
InChIKey: VSFMHPZXLZUXGT-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 337.44, ALogP 5.14, HBA 2, HBD 1, PSA 31.92, QED 0.7
Compound (SMILES): CN1CCCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: YUWUIWYDNXHBTH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 321.4, ALogP 4.65, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): CC(C)CN(Cc1ccccc1C#N)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: GOZTZBHGDRHFET-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 271.41, ALogP 2.77, HBA 3, HBD 1, PSA 39.06, QED 0.89
Compound (SMILES): N#CCCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NEDZBDOBZLQEFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 325.38, ALogP 3.56, HBA 3, HBD 1, PSA 39.06, QED 0.81
Compound (SMILES): COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCNCC2)c1
InChIKey: UOJONFYUQMGMFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 393.45, ALogP 2, HBA 7, HBD 3, PSA 99.61, QED 0.57
Compound (SMILES): COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(C)CC2)c1
InChIKey: LLQHWXQSCVXPAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Cavia porcellus
UniProt: O70212
Assay: Antagonist effect against 2-methyl-5-HT activity at 5-HT3 receptor in longitudinal muscle myenteric plexus from guinea pig ileum
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.47, ALogP 2.34, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): COc1ccc(Cc2nn(-c3ccccc3)c(=O)c3ccccc23)cc1OC
InChIKey: CDWFTTQUOCOAIK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.42, ALogP 3.99, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): Fc1ccc(-c2[nH]c(CN3CCC3)cc2-c2ccncc2)cc1
InChIKey: PMVMFJXGFONJGH-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 307.37, ALogP 4.09, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CN1CCCCC1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: RDCAIAQIDQZKDR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimeria tenella PKG
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 335.43, ALogP 5.04, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: VMRYJLGXIPJJKQ-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 282.38, ALogP 3.17, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)(C)c1csc(Nc2cccc3ncccc23)n1
InChIKey: RGBQNFYMCAUMHK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.4, ALogP 4.73, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC(C)(C)c1csc(Nc2cccc3cnccc23)n1
InChIKey: JVTUKUHMGYMFFT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.4, ALogP 4.73, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1ccc(-c2nn(CCCCN3CCN(c4ncccn4)CC3)c(=O)c3ccccc23)cc1
InChIKey: SBHSZEUPFNWKLV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 454.58, ALogP 3.76, HBA 7, HBD 0, PSA 67.15, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
InChIKey: VEHMQZMSSPFGRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 524.71, ALogP 6.15, HBA 6, HBD 0, PSA 50.6, QED 0.22
Compound (SMILES): CC(C)(C)c1csc(Nc2cccc3cccnc23)n1
InChIKey: ADTVKKGXBYFDCC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from CCR4 expressed in human CEM cell line
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 283.4, ALogP 4.73, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Oc1nnc(Cc2cccc3ccccc23)c2ccccc12
InChIKey: ZKLZDGAZFKPCCL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasorelaxation of phenylephrine-stimulated Wistar rat aorta contraction
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 286.33, ALogP 4.08, HBA 3, HBD 1, PSA 46.01, QED 0.6
Compound (SMILES): CC(C)CN(Cc1cc(C(F)(F)F)ccc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: ARSOFBZWWWOBKV-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 348.84, ALogP 4.57, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cc1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: BJSTYDNATGHOTI-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCCCCn2nc(-c3ccc(C)cc3)c3ccccc3c2=O)CC1
InChIKey: DXWCMCSDQPQJSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A serotonergic receptor in rat cerebral cortex
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 538.74, ALogP 6.54, HBA 6, HBD 0, PSA 50.6, QED 0.19
Compound (SMILES): CC(C)CN(Cc1ccccc1OC(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: NQWIZKWCQGEVLT-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 330.39, ALogP 3.8, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): COc1ccccc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: GSQLCOBXOUVYQV-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 276.42, ALogP 2.91, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): CCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: WFIWNBXHHPXBTA-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 318.36, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)nc1
InChIKey: AMHJOKFBBNRPEB-MOPGFXCFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 456.55, ALogP 0.76, HBA 6, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(N)=O)cc2C)c(C)c1
InChIKey: UPWFEMHWYOJHSZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 410.5, ALogP 2.73, HBA 7, HBD 2, PSA 115.79, QED 0.6
Compound (SMILES): CC(C)CN(Cc1cc(F)ccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: UYKZMZQXFWTAIG-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): COc1ccc(CN(CC(C)C)C2CCNCC2)c(OC)c1.O=C(O)/C=C/C(=O)O
InChIKey: BUKUIUSQEZHUTR-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 306.45, ALogP 2.91, HBA 4, HBD 1, PSA 33.73, QED 0.84
Compound (SMILES): CCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: NXRRKZLGAMZHCY-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.34, ALogP 3.28, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: PMVYNXPSCGXPRM-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 300.37, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)(C#N)CCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: ZDCUVFAPACGOSD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 371.42, ALogP 4.34, HBA 3, HBD 1, PSA 39.06, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)O.OCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1
InChIKey: NUNBGFOIBBDTEC-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 320.33, ALogP 2.39, HBA 3, HBD 2, PSA 35.5, QED 0.82
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(C(N)=O)cc2Cl)c(C)c1
InChIKey: PGDJWBLSICRVNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.92, ALogP 3.07, HBA 7, HBD 2, PSA 115.79, QED 0.58
Compound (SMILES): CCCCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: YZGSHBDJMLWEBX-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 332.38, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): Fc1ccc(CN(CC2CC2)C2CCNCC2)c(C(F)(F)F)c1.O=C(O)/C=C/C(=O)O
InChIKey: PGIUKOCTZQBZIO-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 330.37, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: MRCGIJIAIPEQAF-XUJYPJAKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 607.7, ALogP 3.59, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)N2[C@H](C(=O)OCc3ccccc3)[C@H]2C(=O)OCc2ccccc2)C1
InChIKey: NVKGRFHLDCHWEL-VVZGZWEYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 635.76, ALogP 4.23, HBA 8, HBD 1, PSA 131.32, QED 0.22
Compound (SMILES): CC(C)N(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: HYYSFPWXVUOONL-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 300.37, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: VWGRXRDSZRYUEN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 447.54, ALogP 4.31, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cccc(Cl)c2Cl)c(Cl)c1
InChIKey: WWWSVFOEZLBSRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.79, ALogP 3, HBA 8, HBD 2, PSA 132.86, QED 0.5
Compound (SMILES): Fc1ccc(CN(CC2CC2)C2CCNCC2)c(C(F)(F)F)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: MRYGKPHUQVMAJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 330.37, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC(C)(O)CN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: OEPVPUNMOOHWKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.38, ALogP 3.17, HBA 3, HBD 2, PSA 35.5, QED 0.8
Compound (SMILES): N=C(N)c1noc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1
InChIKey: QJGIVHHUQCLODB-KGLIPLIRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 447.5, ALogP -0.25, HBA 8, HBD 5, PSA 187.53, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nnnn2-c2cc(Cl)ccc2Cl)c(Cl)c1
InChIKey: HZHUHHUWWJVJEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type Reverse Transcriptase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 493.79, ALogP 3, HBA 8, HBD 2, PSA 132.86, QED 0.5
Compound (SMILES): FC(F)(F)OCCN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: NYDRNGXEWTVMOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.34, ALogP 3.8, HBA 3, HBD 1, PSA 24.5, QED 0.77
Compound (SMILES): CC(C)(O)CCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)C(O)C(O)C(=O)O
InChIKey: QEKVURATSAPTGE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from SERT
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.41, ALogP 3.56, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)N1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIKey: POOZGSRLIRHTHZ-XSLAGTTESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 497.59, ALogP 1.62, HBA 8, HBD 1, PSA 131.32, QED 0.29
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: VERCUUHDSDHZNE-HQSFGPFHSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin like activity of proteasome
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 594.71, ALogP 2.44, HBA 7, HBD 5, PSA 176.92, QED 0.15
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: HUEQMXPPKFBZKY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.96, ALogP 4.1, HBA 4, HBD 1, PSA 79.61, QED 0.62
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: MHMXWVONZFTAFR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.59, ALogP 9.06, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: KVPLDYUFUJOOOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.46, ALogP 6.96, HBA 7, HBD 1, PSA 100, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: AMBLQGXYNBBRMT-WBAXXEDZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 566.53, ALogP 2.71, HBA 6, HBD 5, PSA 164.59, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@H](C)c1ccc(F)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: OVPSNTJGDADLHI-JLSDUUJJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 505.62, ALogP 2.09, HBA 6, HBD 5, PSA 164.59, QED 0.13
Compound (SMILES): CC(C)[C@H](CC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: GSBNMEVATRJWOP-YJBOKZPZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 541.51, ALogP 3.15, HBA 6, HBD 4, PSA 152.56, QED 0.13
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCO)c1ccccc1
InChIKey: GUEBRLZPFWEFBT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.43, ALogP 3.77, HBA 3, HBD 2, PSA 64.93, QED 0.79
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCCCO)c1ccccc1
InChIKey: LSPYJDKYIOCDAG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.46, ALogP 4.16, HBA 3, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): CCNC(=O)N1N=C(c2cc(F)ccc2F)CC1(CCN)c1ccccc1
InChIKey: VZJZHIKRRFMIGO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 372.42, ALogP 3.35, HBA 3, HBD 2, PSA 70.72, QED 0.84
Compound (SMILES): CN(C)S(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: BRGRVTXBZSDTQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 525.85, ALogP 4.86, HBA 4, HBD 1, PSA 79.61, QED 0.5
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: AMBLQGXYNBBRMT-JLSDUUJJSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 566.53, ALogP 2.71, HBA 6, HBD 5, PSA 164.59, QED 0.11
Compound (SMILES): O=C(c1cnc2ccccc2c1)N1CCC[C@H]1CN1CCCC1
InChIKey: MENXNKDKCRLQHP-KRWDZBQOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor by [35S]GTP-gamma-S assay
Measurement: Ki > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 309.41, ALogP 2.94, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2ccc3ccc(Cl)cc3n2)C(CC(=O)O)CC1
InChIKey: BLCSPVPYFJDQID-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 547.86, ALogP 5.56, HBA 5, HBD 1, PSA 89.26, QED 0.35
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIKey: OVPIQJYMFDLHTN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 5.18, HBA 7, HBD 1, PSA 100, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(N2CCCC2)[C@H]2c3ccccc3S[C@@]12C(=O)OCC
InChIKey: DOTGVUGSQYURGA-FOIQADDNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.47, ALogP 3.1, HBA 6, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(N2CCCC2)[C@@H]2c3ccccc3S[C@]12C(=O)OCC
InChIKey: DOTGVUGSQYURGA-YWZLYKJASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.47, ALogP 3.1, HBA 6, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: VUNLJZCICIDKRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.49, ALogP 8.17, HBA 5, HBD 1, PSA 74.22, QED 0.19
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: YYZPIAJBECQUSP-QMMMGPOBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 340.18, ALogP 1.94, HBA 4, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: SRQOBFXQILTASR-JTQLQIEISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.18, ALogP 2.23, HBA 3, HBD 1, PSA 74.68, QED 0.93
Compound (SMILES): O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc(F)cc(Cl)c1O
InChIKey: UEXPOQWGVFMJPC-QMMMGPOBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 323.73, ALogP 1.42, HBA 4, HBD 2, PSA 94.91, QED 0.88
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(-c2csc3ccccc23)ccc1OCc1ccccc1
InChIKey: OGEIQYYMXKHXRF-QRVIBDJDSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 459.62, ALogP 6.64, HBA 5, HBD 1, PSA 38.33, QED 0.27
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: REVAIOHTAHULEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.47, ALogP 7.2, HBA 5, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cccc(C(F)(F)F)c3)c2)ccc1OCC(=O)O
InChIKey: ZNQQCRTXGODSCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@]2(Cc2ccccc2)C1=O
InChIKey: UBEBVVBBTDUZKB-BTYSJIOQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Activity at human GHS-R1a receptor in rat pituitary cells assessed as GH release
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.65, ALogP 2.1, HBA 6, HBD 2, PSA 117.33, QED 0.5
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1
InChIKey: VZOVKVCGZDERPK-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 276.34, ALogP 0.29, HBA 5, HBD 2, PSA 100.15, QED 0.77
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(F)cc(F)cc21
InChIKey: BRIAEVLTRZHLAS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 389.83, ALogP 5.52, HBA 2, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccccc21
InChIKey: AEIQZZAOZDLCSH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.85, ALogP 5.24, HBA 2, HBD 1, PSA 42.23, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: YPHVTYIAVCPMOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 5.18, HBA 7, HBD 1, PSA 100, QED 0.33
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: SRWPNLNKDRQTGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.49, ALogP 8.29, HBA 4, HBD 1, PSA 64.99, QED 0.2
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: RJTYGLCTQWLNAN-MJOOJJJVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.42, ALogP 1.95, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(c2ccccc2)CCC1
InChIKey: GCWLTMSPORJZTC-IYBDPMFKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 308.38, ALogP 2.06, HBA 4, HBD 1, PSA 79.92, QED 0.92
Compound (SMILES): CC(C)(C)CC(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIKey: LPQSWHHTZHIQBV-BETUJISGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 290.41, ALogP 2.2, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): NCc1ccc(N2CCC(CNCCNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: DSRLONQJJSLFPZ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.62, ALogP 3.08, HBA 5, HBD 3, PSA 87.46, QED 0.43
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(C(=O)Nc3ccccc3)cccc21
InChIKey: LSPSJQUSSWRPTE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.97, ALogP 6.49, HBA 3, HBD 2, PSA 71.33, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: RYYBNANZDICNDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.52, ALogP 7.4, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)C1=C(N2CCCC2)C2c3ccccc3SC12C(=O)OC(C)(C)C
InChIKey: GRPTXKXXBXTROF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.58, ALogP 4.66, HBA 6, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): CC1CCC(C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1
InChIKey: PWOJFSVMJPAZHV-WZSRBFQBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 274.37, ALogP 1.56, HBA 4, HBD 1, PSA 79.92, QED 0.85
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)Cc2ccccc2C1
InChIKey: GEOKXVQCTJUGEE-IYBDPMFKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 324.38, ALogP 0.51, HBA 5, HBD 2, PSA 100.15, QED 0.84
Compound (SMILES): CC1(C)CCCC1(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIKey: UXWNBAHZWQFLMZ-OCZCAGDBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 288.39, ALogP 1.95, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3c(c2)CCC3)cc1
InChIKey: FVIQCYPEJUJZQG-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.55, ALogP 2.13, HBA 4, HBD 3, PSA 84.22, QED 0.55
Compound (SMILES): COC(=O)C1=C(N2CCCC2)C2c3ccccc3SC12C(=O)OC
InChIKey: WEPFRJIQIIGTEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.42, ALogP 2.32, HBA 6, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COC(=O)C1=C(N2CCCC2)[C@H]2c3ccccc3S[C@@]12C(=O)OC
InChIKey: WEPFRJIQIIGTEM-FZKQIMNGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.42, ALogP 2.32, HBA 6, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: HEABVRUXOSFOFQ-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 585.63, ALogP 6.57, HBA 3, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): O=C(N[C@H](C(=O)NCc1ccccc1)c1ccccc1)c1ccc2c(c1)CCN2C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: WZLVBEPEJGXLAQ-UMSFTDKQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 633.67, ALogP 7.36, HBA 3, HBD 2, PSA 78.51, QED 0.19
Compound (SMILES): O=C(N[C@H](C(=O)N1CCCCC1)c1ccccc1)c1ccc2c(c1)CCN2C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: MNJHCUZWMZIRRK-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 611.66, ALogP 7.06, HBA 3, HBD 1, PSA 69.72, QED 0.25
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)nc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: SCUJVBGQGKKGBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.46, ALogP 6.96, HBA 7, HBD 1, PSA 100, QED 0.2
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccc(OC(F)(F)F)cc3)c(-c3ccc(OC(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: WXVKNMWJOXNNFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.49, ALogP 8.17, HBA 5, HBD 1, PSA 74.22, QED 0.19
Compound (SMILES): COC(=O)C1=C(N2CCC[C@H]2C)[C@H]2c3ccccc3S[C@@]12C(=O)OC
InChIKey: KUBUYDVTPCZEOX-FRGNPEFRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.45, ALogP 2.71, HBA 6, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): COC(=O)C1=C(N2CCC[C@H]2C)[C@@H]2c3ccccc3S[C@]12C(=O)OC
InChIKey: KUBUYDVTPCZEOX-WQBCIRTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.45, ALogP 2.71, HBA 6, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCSC1
InChIKey: OSYOUEJJXNWYPG-QYJAPNMZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 278.38, ALogP 0.88, HBA 5, HBD 1, PSA 79.92, QED 0.83
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2cc3ccccc3s2)cc1
InChIKey: RFMZEAQBWBSUBB-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.57, ALogP 2.86, HBA 5, HBD 3, PSA 84.22, QED 0.45
Compound (SMILES): COC(=O)C1=C(N2CCCC2)[C@@H]2c3ccccc3S[C@]12C(=O)OC
InChIKey: WEPFRJIQIIGTEM-UGSOOPFHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.42, ALogP 2.32, HBA 6, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(N2CCCC2)C2c3ccccc3SC12C(=O)OCC
InChIKey: DOTGVUGSQYURGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.47, ALogP 3.1, HBA 6, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): COC(=O)C1=C(N2CCC[C@@H]2C)[C@H]2c3ccccc3S[C@@]12C(=O)OC
InChIKey: KUBUYDVTPCZEOX-GEDNVKPRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 359.45, ALogP 2.71, HBA 6, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: MDCHNYCJVBTPBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.52, ALogP 7.7, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: VKDNFCZYGKSEAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 496.81, ALogP 5.01, HBA 4, HBD 1, PSA 76.37, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: QCIZENPIPUNZBG-QWFUGVESSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 519.72, ALogP 2.26, HBA 6, HBD 5, PSA 164.59, QED 0.13