lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)COc1c(C)cccc1C
InChIKey: GJDLVJZBHBLGQK-VBTAUBHQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 623.75, ALogP 4.53, HBA 6, HBD 3, PSA 117.2, QED 0.19
Compound (SMILES): CCc1cc(CCc2nc3ccc(F)cc3o2)c(O)nc1C
InChIKey: OCFMONVMNICUIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 300.33, ALogP 3.72, HBA 4, HBD 1, PSA 59.15, QED 0.8
Compound (SMILES): CCc1cc(CCc2nc3ccc(C)cc3o2)c(O)nc1C
InChIKey: KSSDELUFSUQQIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 296.37, ALogP 3.89, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): CCOC(=O)c1c(O)c2cccc(F)c2[n+]2ccccc12.[Cl-]
InChIKey: JHLJWNOQXRLYDQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of wild type-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 286.28, ALogP 2.6, HBA 3, HBD 1, PSA 50.63, QED 0.45
Compound (SMILES): CCCCCc1c(O)c2cccc(Cl)c2[n+]2ccccc12.[Cl-]
InChIKey: VDQFZASGYKHTAW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Half-Maximal effective concentration of compound required to stimulate of wild type-CFTR activity in the presence of 10 uM Fsk
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 300.81, ALogP 4.67, HBA 1, HBD 1, PSA 24.33, QED 0.42
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2cn(C(=O)N(C)C)c3cccc(O)c23)cc1
InChIKey: SYZXLXOQSSXUNZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 453.5, ALogP 4.21, HBA 7, HBD 1, PSA 93.25, QED 0.41
Compound (SMILES): O=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)OCc1ccccc1
InChIKey: UDRCVZGXOKQHJG-XMMPIXPASA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.51, ALogP 5.77, HBA 3, HBD 3, PSA 82.8, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(Br)cc2)nc1
InChIKey: AJIRASBZKXSTKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 1.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.26, ALogP 4.04, HBA 5, HBD 0, PSA 64.85, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@@](Cc3ccccc3)(C(N)=O)C[C@H]12
InChIKey: COAJVURUXJGOLB-KYFCECMNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type A receptor from rat pancreas
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 573.69, ALogP 3.2, HBA 5, HBD 4, PSA 146.62, QED 0.31
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: XQAWVWHATMFVDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Candida albicans
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 520.62, ALogP 3.15, HBA 10, HBD 4, PSA 168.47, QED 0.18
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nc(N1CCOCC1)n2-c1ccc(C(C)C)cc1Br
InChIKey: SETODMHRJNACDF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 515.5, ALogP 5.47, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-UHMNGFMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was measured using [3H]naltrindole against Opioid receptor delta 1 of rat brain
Measurement: Ki = 3.95 nM (pChEMBL 8.399999618530273)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)N(C)C(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: GGGSQHCWNBTLSJ-NOZRDPDXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 550.7, ALogP 4.7, HBA 5, HBD 4, PSA 132.35, QED 0.29
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nc(Cl)n2-c1ccc(C(C)C)cc1Br
InChIKey: WTKAAUXEWBUKHL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 464.84, ALogP 6.29, HBA 5, HBD 0, PSA 46.84, QED 0.39
Compound (SMILES): CCC/C=C(\C)CSCC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: OISADBQASBHBLJ-GXLFZYPASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.57, ALogP 5.46, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CN1CCC(=C2c3cc(Cl)ccc3C=Cn3cccc32)CC1
InChIKey: VKQBOOLQCCBQAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]- prazosin radioligand binding at the alpha 1-adrenergic binding site of calf cerebral cortex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 310.83, ALogP 4.61, HBA 2, HBD 0, PSA 8.17, QED 0.59
Compound (SMILES): NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: DCFDUOQEXJUDGR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.28, ALogP 4.35, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CN(CC(=O)O)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HYRCDHDYZCEOBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 487.34, ALogP 4.41, HBA 5, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CC(C)CCn1c(=O)c2cc3nc[nH]c3cc2n(CC(C)C)c1=O
InChIKey: FOGAXVRQNJJBOW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.42, ALogP 2.74, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2cc3[nH]c(C(C)(C)C)nc3cc21
InChIKey: AHNYKUGKHCNIEW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.42, ALogP 2.53, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): O=C(O)CCC/C=C\CC1C2CCC(O2)C1CSCCc1ccccc1
InChIKey: ZLEMKOGTMZQMLN-BHQIHCQQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro inhibition of arachidonic acid induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 374.55, ALogP 4.96, HBA 3, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(C)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: LRGIPQJRKVRNOS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 409.87, ALogP 4.18, HBA 5, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C(/O)Nc2ccccc2)c2ccccc2C1=O
InChIKey: QKBNOICRNGAAPD-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 294.31, ALogP 2.64, HBA 4, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)c1ccccc1
InChIKey: PBDCKQYPVQLECO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 532.43, ALogP 6.35, HBA 4, HBD 3, PSA 98.18, QED 0.19
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2cc3c(cc21)ncn3Cc1ccccc1
InChIKey: FOPGTHUTXLURMJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.43, ALogP 2.75, HBA 6, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): CCc1ccc(-c2cc(C#CC(C)N(O)C(=O)OC)nn2-c2ccc(OC)cc2)cc1
InChIKey: FWGBEXLZWVXAGN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 419.48, ALogP 4.31, HBA 6, HBD 1, PSA 76.82, QED 0.38
Compound (SMILES): CCc1ccc(-c2cc(C#CC(C)N(O)C(=O)CCl)nn2-c2ccc(OC)cc2)cc1
InChIKey: UYDJSLZWWLNFIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against Cyclooxygenase using sheep seminal vesicle (SSV) enzyme (COX-1)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.93, ALogP 4.31, HBA 5, HBD 1, PSA 67.59, QED 0.27
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)OC(=O)N(C)C2CCCCC2)nc1C(=O)O
InChIKey: VFJNRIMZXJQZIA-NOZRDPDXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 552.67, ALogP 5.39, HBA 7, HBD 2, PSA 126.9, QED 0.35
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](CC(=O)NC2CCCCC2)CC(C)C)nc1C(=O)O
InChIKey: PNMVPOFSIZYXEJ-HYBUGGRVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity was evaluated against human Endothelin A receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 536.67, ALogP 5.07, HBA 6, HBD 3, PSA 126.46, QED 0.31
Compound (SMILES): O[C@@H]1CCN(Cc2ccc(Br)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: JFAILNOJNZLKRI-DHIUTWEWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Inhibition of [3H]- vesamicol binding to synaptic vesicles preparation from the electric organ of Torpedo californica
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.4, ALogP 4.26, HBA 3, HBD 1, PSA 26.71, QED 0.79
Compound (SMILES): O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1ccc(Cl)cc1O
InChIKey: MUPWIQWODSBHSZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against rabbit reticulocyte 15-lipoxygenase was evaluated by measuring inhibition of the conversion of linoleic acid to hydroperoxide
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.83, ALogP 4.49, HBA 4, HBD 4, PSA 89.79, QED 0.49
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN(C)[C@@H](Cc1ccccc1)C(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: IRJIBRKSKOEJRL-QBGWAWDMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 639.71, ALogP 2.76, HBA 8, HBD 4, PSA 180.9, QED 0.15
Compound (SMILES): CCCCCNC(=O)[C@H](Cc1ccc(OCC(=O)O)c(C(=O)O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(OC)cc1
InChIKey: KZBOHMKPBIYHSP-VMPREFPWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human protein tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 647.73, ALogP 3.16, HBA 7, HBD 5, PSA 180.36, QED 0.12
Compound (SMILES): CCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FXKAFJRRPFOCON-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 with testosterone
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 258.32, ALogP 1.7, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\CCc2cc(O)ccc21
InChIKey: VZCJCGYMMSXPBM-SSZFMOIBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of receptor Tyrosine kinase A, TrkA (nerve growth factor receptor)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 263.3, ALogP 3.2, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YCRCGPMIFXVQLZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 1385 nM (pChEMBL 5.860000133514404)
Descriptors: MW 698.82, ALogP 4.1, HBA 12, HBD 2, PSA 171.17, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: JGEXEIBPRHWMSL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 662.77, ALogP 3.04, HBA 13, HBD 2, PSA 171.17, QED 0.2
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(S)n3)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: HTNBCWLAXCOARB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 631.7, ALogP 5.01, HBA 13, HBD 2, PSA 164.34, QED 0.15
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(O)n3)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: KZSPAFPPOAOZPK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 615.63, ALogP 4.43, HBA 13, HBD 2, PSA 184.57, QED 0.2
Compound (SMILES): C#CCOc1nc(-c2ccnc(CO)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: SIPPOBLYWAIKGU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 561.62, ALogP 4.16, HBA 10, HBD 2, PSA 145.65, QED 0.26
Compound (SMILES): C=CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: ZFRVETWZLIDWRO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 547.64, ALogP 5.4, HBA 9, HBD 1, PSA 125.42, QED 0.26
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: GHOOLNQEESNSKW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 507.66, ALogP 5.17, HBA 7, HBD 3, PSA 88.63, QED 0.25
Compound (SMILES): C#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: SHMVBNRYGITUQO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 545.62, ALogP 4.84, HBA 9, HBD 1, PSA 125.42, QED 0.29
Compound (SMILES): Cc1nn(C)c2c(O)nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)nc12
InChIKey: VJMFZOZQSXGBBS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.47, ALogP 0.88, HBA 8, HBD 2, PSA 113.24, QED 0.64
Compound (SMILES): COc1cc(Br)cc(C(=O)NC[C@H]2CCCN2Cc2ccc(F)cc2)c1OC
InChIKey: OHMIBGFTDCPQGJ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to rat striatal dopamine receptor D2 was determined in vitro
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 451.34, ALogP 4, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): Nc1nc(-c2ccccc2)cs1
InChIKey: PYSJLPAOBIGQPK-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 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1
InChIKey: HLBRHTFSMMEHPK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor by [3H]spiperone displacement.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.39, ALogP 3.61, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): NC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CCN(C(=O)c3ccccc3)C2)CC1
InChIKey: JMIKNHGMALLEMU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 550.53, ALogP 5.69, HBA 3, HBD 1, PSA 66.64, QED 0.41
Compound (SMILES): CCc1cc(CCc2nc3c(F)ccc(F)c3o2)c(O)nc1C
InChIKey: DZOQWZXXMIBPGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.32, ALogP 3.86, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: SUHGCSTVQXPTOC-JTHBVZDNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor by [3H]spiperone displacement.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.97, ALogP 3.7, HBA 3, HBD 1, PSA 38.82, QED 0.77
Compound (SMILES): COc1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)cc1)cn2C(=O)N(C)C
InChIKey: IRCLLIOYAHORDE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.53, ALogP 4.51, HBA 7, HBD 0, PSA 82.25, QED 0.36
Compound (SMILES): Nc1nc(O)c2ncn(COCCCCCCP(=O)(O)O)c2n1
InChIKey: AFMWGGHUEMCFBG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.3, ALogP 0.83, HBA 8, HBD 4, PSA 156.61, QED 0.38
Compound (SMILES): Nc1nc(O)c2ncn(COCCCCP(=O)(O)O)c2n1
InChIKey: LQGNKADADORFAP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 317.24, ALogP 0.05, HBA 8, HBD 4, PSA 156.61, QED 0.41
Compound (SMILES): CCCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: KFGFAIRWDMAAQY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 496.66, ALogP 5.7, HBA 5, HBD 3, PSA 104.01, QED 0.21
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)C2CCN2C(=O)[C@@H](CO)NC(=O)OCc2ccccc2)C1O
InChIKey: GIXXCPBLBWRNFX-LCMLCXGQSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested in vitro for its inhibitory activity against human urokinase enzyme, activity expressed as IC50
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.51, ALogP -1.33, HBA 7, HBD 6, PSA 181.31, QED 0.21
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(/C=C4\SC(N5CCCCC5)=NC4=O)cc3)CC2)ccc1O
InChIKey: IGWMNIQFTONRGL-MODQRLIRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 599.78, ALogP 3.51, HBA 9, HBD 4, PSA 134.57, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCN(c3ccc(/C=C4\SC(N5CCCCC5)=NC4=O)cc3)CC2)ccc1O
InChIKey: SSXQWBKAUHDGSW-VNIQIGACSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 629.81, ALogP 3.22, HBA 10, HBD 4, PSA 143.8, QED 0.23
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccc2)nc1C(=O)O
InChIKey: YMRUHNQVVUOZLT-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 531.61, ALogP 4.81, HBA 6, HBD 4, PSA 138.49, QED 0.23
Compound (SMILES): CCOC(=O)CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GDKRARGNTXXOJO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 515.4, ALogP 4.89, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cccnc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PJABDQSLGPZVHV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 507.96, ALogP 3.95, HBA 6, HBD 3, PSA 144.14, QED 0.36
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccnc1)c1ccc(F)cc21
InChIKey: CTTXJPIPQATLAA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 338.38, ALogP 4.12, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCCCc3cccnc3)c1)c1ccc(F)cc21
InChIKey: MIIIWVNAZRSKJI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 486.59, ALogP 6.52, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): O=C1CCc2c(OC[C@@H](O)CNC3CCN(c4ccc(/C=C5\SC(N6CCCCC6)=NC5=O)cc4)CC3)ccc(O)c2N1
InChIKey: BFACSCQFBISBNQ-LKSMXUKOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Beta 3-adrenergic receptor agonistic activity, evaluated by measurement of cAMP accumulation in CHO cells.
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 605.76, ALogP 3.73, HBA 9, HBD 4, PSA 126.73, QED 0.26
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NS(=O)(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: CYQSEDKCFQASLU-XZOQPEGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.69, ALogP 3.69, HBA 6, HBD 4, PSA 157.63, QED 0.28
Compound (SMILES): CN(C)c1cccc(-c2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)c1
InChIKey: MEBMBOWNMQPKCK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 505.41, ALogP 6.63, HBA 4, HBD 2, PSA 74.33, QED 0.31
Compound (SMILES): CCCN(CCC)c1nc(C)nc2c1n(C)c(=O)n2-c1c(C)cc(C)nc1C
InChIKey: MHVVLLSTDIKUMP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 382.51, ALogP 3.37, HBA 7, HBD 0, PSA 68.84, QED 0.65
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1
InChIKey: KSUSHJCKZKOCHT-SANMLTNESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 507.59, ALogP 5.51, HBA 5, HBD 3, PSA 112.9, QED 0.27
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c3c(ccc21)ncn3Cc1ccccc1
InChIKey: PSQDDJJIYBUHHQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.43, ALogP 2.75, HBA 6, HBD 0, PSA 61.82, QED 0.56
Compound (SMILES): COC(=O)/C(C#N)=C/c1ccc(/C=C/c2ccccn2)cc1
InChIKey: RTSXZTUPJDTHHB-HMSDUJDUSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of Leishmania major DHFR
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 3.33, HBA 4, HBD 0, PSA 62.98, QED 0.49
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: JMEVASSKPVTRFP-HSZRJFAPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 473.5, ALogP 6.48, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): COc1ccc([C@@H](C)NC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)cc1OC
InChIKey: MWQNNORZVYFWQB-LJQANCHMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.6, ALogP 6.11, HBA 6, HBD 1, PSA 78.27, QED 0.34
Compound (SMILES): CN(C)C(=O)C1C(C(=O)O)[C@@H]2C=C[C@H]1O2.CNC
InChIKey: FLYJFIAXXQEDPR-USEPEDARSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 256.3
Compound (SMILES): Cc1nnc2n1-c1sc(CCc3ccc(-n4ccnc4)cc3)cc1C(c1ccccc1Cl)=NC2
InChIKey: QBVRKFXSSAAEEE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.02, ALogP 5.61, HBA 7, HBD 0, PSA 60.89, QED 0.33
Compound (SMILES): C=C(NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc12)C(=O)OCC
InChIKey: SGTOEQGRIUVVPV-QFIPXVFZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity against C-C chemokine receptor type 3
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 461.47, ALogP 3.28, HBA 6, HBD 2, PSA 127.64, QED 0.22
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/C#Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WIKKPMKTBWBPIA-ZBOADBICSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 752.86, ALogP 3.24, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): C[Si](C)(C)C#C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#C[Si](C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DFKMXORVPGPUQG-HPZIPZBZSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 745.03
Compound (SMILES): C#C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WNWBCHYHSCSEOL-MBHGIZPISA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 600.67, ALogP 0.41, HBA 8, HBD 6, PSA 157.58, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIKey: HTYHIFXQHMFHEB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 206.2, ALogP 1.22, HBA 3, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): CCc1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIKey: XNLKAHGKMATIAR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against Hepatitis C virus RNA dependent RNA polymerase nonstructural protein 5B
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 220.22, ALogP 1.48, HBA 3, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): O=S(=O)(Cc1nnn[nH]1)c1ccc(-c2ccccc2)cc1
InChIKey: PYOONQJWYOQSLT-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 300.34, ALogP 1.84, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): O=[N+]([O-])CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MHRLCMUCLWDTAZ-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 277.3, ALogP 2.36, HBA 4, HBD 0, PSA 77.28, QED 0.63
Compound (SMILES): CC(=O)SCC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: MVSLAIDPVNAJAA-IPAOXHAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 313.42, ALogP 2.15, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): O=C(O)Cc1ccccc1OCCC1Oc2ccccc2N(CC(=O)O)C1=O
InChIKey: CGNRDYCTAVEXKB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity against PPAR (peroxisome proliferator activated receptor gamma) in Suarus chinesis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.37, ALogP 1.96, HBA 5, HBD 2, PSA 113.37, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c1c(n2S(=O)(=O)c2ccc(C)cc2)CCCC1CN(C)C
InChIKey: BRGHAIWCFQUAFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Ability to displace [3H]LSD from human 5-hydroxytryptamine 6 receptor transiently expressed in COS-7 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 412.56, ALogP 4.18, HBA 5, HBD 0, PSA 51.54, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: HKEVLHGHDIEVSN-ZCQNOMNMSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 876.95, ALogP -0.06, HBA 10, HBD 9, PSA 304.76, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)[C@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: KCSWZWCIACSYPO-BXURBOKHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 836.88, ALogP -0.99, HBA 10, HBD 9, PSA 304.76, QED 0.13
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LEIBQLDKRFRHEP-IRZMIGAXSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibitory activity against binding of Growth factor receptor bound protein 2 to biotinylated KPFY*VNVEF Peptide by ELISA.
Measurement: IC50 = 10830 nM (pChEMBL 4.960000038146973)
Descriptors: MW 709.69, ALogP -2.05, HBA 9, HBD 8, PSA 275.66, QED 0.14
Compound (SMILES): CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: YUKVIEGEWGDWPM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.36, ALogP 5.34, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WPXKFLHKZJEIDR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 471.39, ALogP 5.73, HBA 4, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCC(O)CC2)cc1
InChIKey: OOXMIJAEJWFLEK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 561.47, ALogP 6.52, HBA 5, HBD 3, PSA 94.56, QED 0.25
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: JZBDUKNRWKGIPH-HSZRJFAPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Inhibition of human sst1 receptor expressed in CHO cells
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 457.48, ALogP 5.94, HBA 2, HBD 4, PSA 85.6, QED 0.25
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1CC(=O)O
InChIKey: ASULUOCEEQRDPS-LOSJGSFVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 537.66, ALogP 4.49, HBA 5, HBD 4, PSA 140.56, QED 0.3
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)NCC(=O)O
InChIKey: OGSBKIGGYCBWRC-BJKOFHAPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 580.69, ALogP 3.68, HBA 6, HBD 5, PSA 169.66, QED 0.23
Compound (SMILES): Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NCc2ccccc2)nc1C(=O)O
InChIKey: YFDMMJVKZAFGBS-RPWUZVMVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibitory activity was evaluated against ET- A Binding to Endothelin A receptor in MMQ cell homogenates
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 530.63, ALogP 4.21, HBA 4, HBD 6, PSA 152, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]2C[C@@]3(CCCO3)CCO2)cc1
InChIKey: IHUFLBPRZYZSHR-UIRWWBRLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for binding affinity against HIV protease
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 574.74, ALogP 3.16, HBA 7, HBD 2, PSA 114.4, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2cccc(N3CCOCC3)c2)cc1
InChIKey: KBTOQMXKLGQJMF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 547.44, ALogP 6.4, HBA 5, HBD 2, PSA 83.56, QED 0.29
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCC/C=C\c3cccnc3)c1)c1ccc(F)cc21
InChIKey: WSFCJPZVQFMTRY-UQCOIBPSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.6, ALogP 6.99, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@H](C)C1
InChIKey: SGYVOQJXUAPLMV-QFQXNSOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Affinity of [3H]DAMGO to the mu opioid receptor from rat brain
Measurement: Ki = 4872 nM (pChEMBL 5.309999942779541)
Descriptors: MW 435.61, ALogP 5.21, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCOC(=O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)C1
InChIKey: IOORAGVPEMUXSU-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 617.73, ALogP 5.87, HBA 6, HBD 1, PSA 78.95, QED 0.25
Compound (SMILES): CCOC(=O)C1CCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)cc2C(F)(F)F)CC1
InChIKey: LFMVROPXFXRDLY-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 617.73, ALogP 5.87, HBA 6, HBD 1, PSA 78.95, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1
InChIKey: QOELKRNSKQGBDJ-QHCPKHFHSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.53, ALogP 5.23, HBA 5, HBD 2, PSA 97.36, QED 0.4
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@]1(C#N)C(OC)C=CC[C@@H]1O2
InChIKey: DQNGVFAURLRVGM-JGKCFBKVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 285.3, ALogP 2.12, HBA 5, HBD 0, PSA 68.55, QED 0.78
Compound (SMILES): CN(C)CCN1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21
InChIKey: YUZYROBUIAUGNA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibitory activity against arginine vasopressin V2 receptor using [3H]AVP as radioligand in rat adrenal medulla
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.69, ALogP 6.09, HBA 5, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: XYZOVIXCLDTSDC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.43, ALogP 5.54, HBA 5, HBD 0, PSA 43.06, QED 0.47
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c3nc(C(C)(C)C)[nH]c3ccc21
InChIKey: ZKMVTUIQJLBZJW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 328.42, ALogP 2.53, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): Cc1nc2c(ccc3c2c(=O)n(C)c(=O)n3CC(C)C)[nH]1
InChIKey: MAEFXJLBSSKMMX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of Phosphodiesterase 2 from pig coronary artery
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 286.34, ALogP 1.54, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(CC1CC1)CCO2
InChIKey: IDFFOPPWSLCCAA-SOGBHIHOSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z351
Assay: Whole-cell patch-clamp on recombinant mouse KCNQ2 channels expressed in HEK 293 cells at -40 mV
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.46, ALogP 4.33, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1ccc2nc3c(c(C)nn3[C@H]3C=C[C@@H](O/C=C/C(=O)c4ccccc4)O3)c(Cl)c2c1
InChIKey: ZKFCOWKXCRPYQP-UYEOAAJESA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of nucleotide exchange process of oncogenic Ras in vitro
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 461.91, ALogP 5.38, HBA 7, HBD 0, PSA 75.47, QED 0.17
Compound (SMILES): O=C(Nc1cccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)c1)C1CC1
InChIKey: OYPWCLNPRFBHLF-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 480.57, ALogP 4.34, HBA 7, HBD 1, PSA 87.39, QED 0.44
Compound (SMILES): Cc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1CO2.O=C(O)/C=C/C(=O)O
InChIKey: MOGGBIGEZRQVAV-WDHMBXCWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 293.41, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(O)C(=O)/C=C/c1cccc2ccccc12
InChIKey: AQTNKWXWVAWKHS-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 227.26, ALogP 2.7, HBA 2, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): COC(=O)CCCCOc1cc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3c(c2)OCO3)cc(OC)c1OC
InChIKey: UFAYSMFUFAFYJD-KRUMMXJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 606.62, ALogP 5.13, HBA 10, HBD 1, PSA 136.05, QED 0.11
Compound (SMILES): O=C(O)CS(=O)(=O)c1cccc(COc2ccccc2)c1
InChIKey: WZPSQGDXNRBFPS-UHFFFAOYSA-N
Target: Replication protein E1 (SINGLE PROTEIN), human papillomavirus 11
UniProt: P04014
Assay: Ability to inhibit in vitro ATPase activity of human papillomavirus (HPV6) E1 helicase
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 306.34, ALogP 2.12, HBA 4, HBD 1, PSA 80.67, QED 0.88