lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCNC(=O)COc1ccc(-c2nc3cc(C(=O)O)ccc3n2C2CCCCC2)cc1
InChIKey: NRHKTSOFLCNEEH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 478.59, ALogP 4.35, HBA 6, HBD 2, PSA 96.69, QED 0.42
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2C1CCCCC1
InChIKey: DIHHAPXAXYGMEH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 320.39, ALogP 4.91, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: CQSMRQTYHTYLOS-AQICDEPJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 683.89, ALogP 2.54, HBA 9, HBD 5, PSA 182.72, QED 0.14
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](C2CCCCC2)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: JRCBDJUHNKIGTH-GCOKFJFDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 723.96, ALogP 3.47, HBA 9, HBD 5, PSA 182.72, QED 0.13
Compound (SMILES): COc1cc(COc2cnc(N)nc2N)ccc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: HLQVBNCZKIUIKS-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 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 473.56, ALogP 2.28, HBA 9, HBD 3, PSA 151.68, QED 0.36
Compound (SMILES): C[C@H](NC(=O)Cc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1ccccc1
InChIKey: BTZDSENLZFIOIZ-KRWDZBQOSA-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 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.52, ALogP 3.63, HBA 4, HBD 2, PSA 100.54, QED 0.56
Compound (SMILES): CC(=O)NCCNC(=O)Cc1ccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)cc1
InChIKey: NWOAMFGNUIEOSB-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.47, ALogP 1.01, HBA 5, HBD 3, PSA 129.64, QED 0.52
Compound (SMILES): CN1C(O)=C(C(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O
InChIKey: INOBCEASFHTIOW-UHFFFAOYSA-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 399.25, ALogP 3.49, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): CCCSCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: OGVBVKCEOOBRES-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 429.54, ALogP 4.02, HBA 5, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): CCOCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: JCBUKPDVHTWGRS-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 413.47, ALogP 3.3, HBA 5, HBD 1, PSA 85.3, QED 0.57
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCCCC3[C@@H]12.[Na+]
InChIKey: YHNUIRDTHGTRAL-YKKFRYHISA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The compound was tested for its inhibitory activity towards Class A TEM-1 beta-lactamase from Escherichia coli at 0.3 umol
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 233.27, ALogP 1.69, HBA 2, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QTXVVWRWTOUXLI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 484.34, ALogP 4.66, HBA 5, HBD 3, PSA 107.41, QED 0.47
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-GSDPCRBASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.69, ALogP 3.2, HBA 5, HBD 4, PSA 146.62, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIKey: CEGMMABBTNUSIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 551.42, ALogP 4.66, HBA 5, HBD 3, PSA 131.25, QED 0.32
Compound (SMILES): O=C(N[C@@H]1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-QRIPLOBPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-LFHRXCRSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-RPLLCQBOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC2CCN(c3ccc(CC4SC(N)=NC4=O)cc3)CC2)ccc1O
InChIKey: HAZFWTCQZWZDRT-UHFFFAOYSA-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 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 533.68, ALogP 1.55, HBA 9, HBD 5, PSA 157.35, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(/C=C4\SC(NC#N)=NC4=O)cc3)CC2)ccc1O
InChIKey: HURVPTVUCFGPMY-PARNTHTPSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 556.67, ALogP 2.1, HBA 10, HBD 5, PSA 167.15, QED 0.14
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: WIHVTVOKKNAFRR-XPQKNLRZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1025.31
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: YOXLQAUWFXIQGK-SFNZYMASSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 968.26, ALogP 0.81, HBA 12, HBD 10, PSA 317.34, QED 0.05
Compound (SMILES): COC(=O)C(Cc1cccc(CN)c1)NC(=O)CCC1NC(=O)[C@@H](CCC(=O)NC(Cc2cccc(CN)c2)C(=O)OC)NC1=O
InChIKey: NHQXODXIPBEQAV-NLDFDYPPSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human Tryptase beta was evaluated
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 638.72, ALogP -0.75, HBA 10, HBD 6, PSA 221.04, QED 0.13
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: GVAKYFDIHVOOIO-PGRNAUKCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Bos taurus
UniProt: P48044
Assay: Binding affinity against plasma membrane from bovine kidney inner medulla
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1029.22
Compound (SMILES): C[N+](C)(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QQJRQLNVCYHBED-UHFFFAOYSA-O
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 458.37, ALogP 5.1, HBA 3, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CC(C)NCC(O)C1=COc2ccccc2O1
InChIKey: MVFCPJQIUSUSJO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity of compound against Beta-1 adrenergic receptor in isolated guinea pig left atria
Measurement: Kd = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 235.28, ALogP 1.66, HBA 4, HBD 2, PSA 50.72, QED 0.83
Compound (SMILES): CC(=O)NCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: ZHWBQEQTXOAPRB-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 468.55, ALogP 3.57, HBA 5, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): CCN1CCOc2ccc([C@H](C)NC(=O)/C=C/c3ccccc3F)cc21
InChIKey: WPIUCHABIRMTJY-GDXASINISA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.43, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): C=CCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: FENAEIHFSYBEND-UHFFFAOYSA-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 243.26, ALogP 2.52, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1CCCCc2sccc21
InChIKey: AQDLQNVRLVJCSR-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.61, ALogP 6.66, HBA 4, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): CN1CCN(C2=C(C=O)n3c(C=O)ccc3Sc3ccccc32)CC1
InChIKey: AMECFCFFHHGFQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in rat tissue homogenate using [3H]ketanserin as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.45, ALogP 2.54, HBA 6, HBD 0, PSA 45.55, QED 0.79
Compound (SMILES): C/C(=C\c1ccc2ccccc2c1)C(=O)NO
InChIKey: NPYWWIHEHONKOF-CSKARUKUSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 227.26, ALogP 2.75, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1cccc(-c2ccc(C(=O)C(F)(F)P(=O)(O)O)cc2)c1
InChIKey: CHXYLZFHEGHFPJ-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 495.42, ALogP 5.39, HBA 3, HBD 3, PSA 103.7, QED 0.24
Compound (SMILES): CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccc(F)cc1
InChIKey: UTLQBDHMJVWHLU-CPNJWEJPSA-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 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.35, ALogP 4.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): COc1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1
InChIKey: SZXSKZTUZDAGBB-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.34, ALogP 2.22, HBA 4, HBD 1, PSA 80.67, QED 0.92
Compound (SMILES): CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: XCVXIPNEEZDDJO-CPNJWEJPSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.81, ALogP 4.88, HBA 2, HBD 1, PSA 40.54, QED 0.32
Compound (SMILES): O=CN(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O
InChIKey: BMRLLUBOZMRUIK-PNJWGLBASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 479.53, ALogP 1.94, HBA 5, HBD 3, PSA 127.25, QED 0.3
Compound (SMILES): CC(C)(CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21)C(=O)O
InChIKey: ZFPANAVPFNNBNO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 469.53, ALogP 4.16, HBA 5, HBD 2, PSA 113.37, QED 0.45
Compound (SMILES): CC1CCCCC1n1c(-c2ccccn2)nc2cc(C(=O)O)ccc21
InChIKey: FAKPTXJWURCYDX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 335.41, ALogP 4.55, HBA 4, HBD 1, PSA 68.01, QED 0.76
Compound (SMILES): CCCCOc1ccc(OC(C(=O)N(C)O)c2ccccc2)cc1
InChIKey: AEUHDWPMIXIUOI-UHFFFAOYSA-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 329.4, ALogP 3.83, HBA 4, HBD 1, PSA 59, QED 0.45
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3occc32)cc1)c1ccccc1-c1ccccc1
InChIKey: DZGOBTYEFOVIMZ-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 436.51, ALogP 6.18, HBA 3, HBD 1, PSA 62.55, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3[nH]ccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: CZEMALQIHKWPAQ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.53, ALogP 5.92, HBA 2, HBD 2, PSA 65.2, QED 0.42
Compound (SMILES): CN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): CCCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: IAZPXLCQCRLWJX-QFIPXVFZSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.5, ALogP 4.46, HBA 4, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccc2c(c1)OCO2)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: YQPHDXFNFIMJRH-QSERKKIGSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 792.84, ALogP 2.91, HBA 12, HBD 6, PSA 194.5, QED 0.1
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/c1ccsc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/c1ccsc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: TXDXOHWBGXPYCM-YTYKLZEWSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory activity against protease plasmepsin-1 (Plm I) of Plasmodium falciparum
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 716.88, ALogP 3.58, HBA 10, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(-c3ccccc3)c2)C[C@H]1C(=O)NC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ALVHWUZNBHUOBT-BHSUFKTOSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity against hepatitis C virus NS3 protease
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 646.78, ALogP 3.66, HBA 6, HBD 4, PSA 154.14, QED 0.27
Compound (SMILES): O=P(O)(O)CS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XHVXONOXJYWLGL-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.28, ALogP 2.26, HBA 3, HBD 2, PSA 91.67, QED 0.84
Compound (SMILES): O=C(O)C[S+]([O-])c1ccc(-c2ccccc2)cc1
InChIKey: XYRRMGHQYADGMG-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 260.31, ALogP 2.55, HBA 2, HBD 1, PSA 60.36, QED 0.86
Compound (SMILES): CC(CSC(=O)c1ccccc1)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: XPHRQXQATAKGTE-TXJLAWCJSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 375.49, ALogP 3.44, HBA 4, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2C(C(=O)O)[C@@H]3C=C[C@H]2O3)cc1
InChIKey: GZJXQUIAUKSDDS-KBHBFKLGSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 331.32, ALogP 1.46, HBA 5, HBD 2, PSA 101.93, QED 0.63
Compound (SMILES): CCc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: OKHNCEPMHCDCPT-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.42, ALogP 3.84, HBA 5, HBD 0, PSA 64.85, QED 0.68
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccc(F)cc2)nc1C(=O)O
InChIKey: TWADFTYVLRAPTL-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 549.6, ALogP 4.95, HBA 6, HBD 4, PSA 138.49, QED 0.22
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CC3CCC2C3)nc1C(=O)O
InChIKey: JIFWMMWFMUUHLH-MKGUMGSBSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 549.67, ALogP 4.48, HBA 6, HBD 4, PSA 138.49, QED 0.29
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OCc1ccccc1
InChIKey: CODRVQGKDHKTDZ-OSIBBQKWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)CCc1ccccc1)C(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: TUMAATGEMTYBHE-STNYFRHKSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 484.58, ALogP -2.19, HBA 7, HBD 7, PSA 197.94, QED 0.14
Compound (SMILES): COc1c(Cl)c2c3c(c1OC)N(c1ccc(F)cc1)CC3CN(C)CC2
InChIKey: ZLEMKTFXPSIGOM-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for Dopamine receptor D1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 376.86, ALogP 4.22, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): C[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1cccc2ccccc12
InChIKey: WXZOENCFCHYRBZ-GOSISDBHSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 473.55, ALogP 4.86, HBA 4, HBD 2, PSA 100.54, QED 0.4
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)c3cccnc3)cc2-c2ccc(C)cc2)cc1
InChIKey: CUUSTGBVBGDOHQ-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 452.51, ALogP 4.52, HBA 6, HBD 1, PSA 80.48, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(=O)c3ccco3)cc2-c2ccc(C)cc2)cc1
InChIKey: BRNKPUSCUPBXLG-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.49, ALogP 4.72, HBA 6, HBD 1, PSA 80.73, QED 0.28
Compound (SMILES): O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCS
InChIKey: KRTZBIZCUPFKSP-GUBZILKMSA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 257.36, ALogP 1.55, HBA 3, HBD 2, PSA 57.61, QED 0.75
Compound (SMILES): CN(C)C(=N)NC1=NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)COc4cccc5[nH]c(O)nc45)CC3)cc2)S1
InChIKey: VHKVLEJGDRCXNK-FVHJOOJJSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 578.7, ALogP 2.32, HBA 9, HBD 6, PSA 162.19, QED 0.13
Compound (SMILES): CN(C)C(=N)NC1=NC(=O)/C(=C/c2ccc(N3CCC(NC[C@H](O)c4ccc(O)c(NS(C)(=O)=O)c4)CC3)cc2)S1
InChIKey: ZXLPWBPSPFVQCK-UGZUYNBGSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 601.76, ALogP 2.11, HBA 9, HBD 6, PSA 170.45, QED 0.11
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(/C=C4\SC(NO)=NC4=O)cc3)CC2)ccc1O
InChIKey: JXLHTBPBEWKEPH-QPLWNTGLSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.66, ALogP 2, HBA 10, HBD 6, PSA 163.59, QED 0.16
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCOCC2)cc1
InChIKey: HEGJXOGYBJZFFM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against coagulation factor Xa.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 547.44, ALogP 6.4, HBA 5, HBD 2, PSA 83.56, QED 0.29
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)C[C@H]2[C@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: XGDVWXRVEMQJJH-ZLFFOLKFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.71, ALogP 3.89, HBA 6, HBD 3, PSA 129.83, QED 0.27
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](C(C)C)NC(=O)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)NC1=O
InChIKey: ZFXYMDBTOLQWLR-WOMNCXHOSA-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 822.85, ALogP -1.38, HBA 10, HBD 9, PSA 304.76, QED 0.13
Compound (SMILES): CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)CC)C(C)C)C(C)C
InChIKey: URJZOVGTFURSPL-IJUWOWPVSA-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 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 781.84, ALogP 0.14, HBA 9, HBD 8, PSA 275.66, QED 0.06
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCCCC#Cc3cccnc3)c1)c1ccc(F)cc21
InChIKey: XDAMNZKNPUNSHL-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.61, ALogP 6.72, HBA 4, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCN=C2S)cc1
InChIKey: TVYRWIQHXGCPIG-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 500.41, ALogP 4.99, HBA 5, HBD 3, PSA 86.69, QED 0.42
Compound (SMILES): COC1CC(=O)C[C@@H]2Oc3ccccc3C(=O)[C@]12C#N
InChIKey: WDFQLDOBLBWHRD-RGPPAHDHSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 271.27, ALogP 1.52, HBA 5, HBD 0, PSA 76.39, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(/C=C4\SC(NC5CCN(Cc6ccccc6)CC5)=NC4=O)cc3)CC2)ccc1O
InChIKey: RYGZJWDFRONRKW-IMVYEIHXSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 704.92, ALogP 4.28, HBA 10, HBD 5, PSA 146.6, QED 0.14
Compound (SMILES): CO[C@@H]1C=CC[C@@H]2Oc3ccc(F)cc3C(=O)[C@@]21C#N
InChIKey: UOCCMGUGMXIMIO-VNHYZAJKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibitory activity against Butyrylcholinesterase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 273.26, ALogP 2.25, HBA 4, HBD 0, PSA 59.32, QED 0.74
Compound (SMILES): Cc1nc(Cn2cnc3c2C(=O)C=CC3=O)cs1
InChIKey: VLDBWVXKOHLFNZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for its binding affinity against Toxoplasma gondii purine nucleoside phosphorylase of virulent strain RH (value indicates competitive inhibition)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 259.29, ALogP 1.63, HBA 6, HBD 0, PSA 64.85, QED 0.82
Compound (SMILES): CC(=O)NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: KTYNKAIXVXBDAA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.33, ALogP 4.03, HBA 5, HBD 4, PSA 112.22, QED 0.39
Compound (SMILES): CC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSSCCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)O
InChIKey: FIABCMKOASPXMW-NSHYTLASSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VCAM (vascular cell adhesion molecule) adhesion to alpha4-beta1 integrin of leukocyte cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 515.72, ALogP 2.19, HBA 7, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc(-c2cccc3ccccc23)cc1
InChIKey: TZCMDOXOJQDBBZ-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 326.37, ALogP 3.37, HBA 3, HBD 1, PSA 71.44, QED 0.8
Compound (SMILES): CCCCN/C=N/c1ccc(-c2c[nH]cn2)cc1.Cl.Cl
InChIKey: OBKJAXNMVZMETK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonism on the right atrium of the guinea pig
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 242.33, ALogP 3.13, HBA 2, HBD 2, PSA 53.07, QED 0.46
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)N(C)CCO2
InChIKey: KWIXYFAAOLQNQB-PLWJUESGSA-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 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 340.4, ALogP 3.54, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)N(C)O
InChIKey: LSIAYBXAIDVLLZ-UHFFFAOYSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.22, ALogP 1.21, HBA 5, HBD 1, PSA 92.91, QED 0.48
Compound (SMILES): c1ccc(CNc2ncnc3oc(-c4ccccc4)nc23)cc1
InChIKey: QHBLCIQQHOUYOJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 302.34, ALogP 3.9, HBA 5, HBD 1, PSA 63.84, QED 0.62
Compound (SMILES): c1ccc(CCNc2ncnc3oc(-c4ccccc4)nc23)cc1
InChIKey: GBZURXHVYQAKKX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 316.36, ALogP 3.94, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](C(C)(C)C)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: GZJYZYJQMCNEBL-CPOPQRHVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 697.92, ALogP 2.93, HBA 9, HBD 5, PSA 182.72, QED 0.14
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: PVDUSCJZNZYXII-WIHFRVJVSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 731.94, ALogP 3.13, HBA 9, HBD 5, PSA 182.72, QED 0.13
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC/C=C(\C)CCC1OC1(C)C
InChIKey: KJEMESOAQUIOKO-ZCSZAFQUSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius expressed in Escherichia coli
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 382.5, ALogP 5.8, HBA 4, HBD 0, PSA 51.97, QED 0.31
Compound (SMILES): COS(=O)(=O)c1ccc(C(C)=C(c2ccccc2)c2ccccc2)cc1
InChIKey: YYGOKGIDPADMQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.47, ALogP 5, HBA 3, HBD 0, PSA 43.37, QED 0.47
Compound (SMILES): O=C(NCc1cccc2ccccc12)c1cccc(-c2ccc(S(=O)(=O)C[N+](=O)[O-])cc2)c1
InChIKey: WRJVGCDGUXMKBO-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.51, ALogP 4.44, HBA 5, HBD 1, PSA 106.38, QED 0.32
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccsc1)n2C1CCCCC1
InChIKey: BCYWSFMDAURAHE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.42, ALogP 4.97, HBA 4, HBD 1, PSA 55.12, QED 0.74
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@@H](C(=O)OC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MDZUSCMSYNKTDC-AXPHTHLZSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against hepatitis C virus NS3.4A protease
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 751.84, ALogP 0.43, HBA 11, HBD 5, PSA 243.16, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](CNN)Cc1ccccc1
InChIKey: ODNBZWZKLCPMEC-PEIRWHMSSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity against porcine erythrocyte calpain I was determined
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 587.72, ALogP 2.81, HBA 7, HBD 5, PSA 151.65, QED 0.1
Compound (SMILES): O=C(O)C(=O)CBr
InChIKey: PRRZDZJYSJLDBS-UHFFFAOYSA-N
Target: Isocitrate lyase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)
UniProt: P9WKK6
Assay: Inhibition of Mycobacterium tuberculosis ICL1 expressed in Escherichia coli BL21(DE3) using DL-isocitrate as substrate incubated for 25 mins in presence of MgCl2 by 1H NMR method
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 166.96, ALogP 0.03, HBA 2, HBD 1, PSA 54.37, QED 0.47
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@H](CNN)Cc1ccccc1
InChIKey: ODNBZWZKLCPMEC-ASYYUYISSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity against porcine erythrocyte calpain I was determined
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 587.72, ALogP 2.81, HBA 7, HBD 5, PSA 151.65, QED 0.1
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: BQWHGKILBWBBEZ-MBMZGMDYSA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity against porcine erythrocyte calpain I was determined
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 543.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NNCc1ccccc1
InChIKey: DCGUEZDXCJPGNO-QBHOUYDASA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity against porcine erythrocyte calpain I was determined
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 544.65, ALogP 3.45, HBA 6, HBD 4, PSA 125.63, QED 0.18
Compound (SMILES): COc1cc(Cc2ccc(N)cc2N)cc(OC)c1OCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: OKRDKXALZGYBKT-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 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 562.69, ALogP 4.76, HBA 9, HBD 4, PSA 151.92, QED 0.14
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccc(OCC(=O)NCCCN(C)C)cc2)n3C2CCCCC2)cc1OC
InChIKey: YOLNYVZKZKKTTJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against NS5B polymerase of hepatitis C virus
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 641.81, ALogP 5.64, HBA 8, HBD 2, PSA 106.95, QED 0.16
Compound (SMILES): COc1ccc2c(c1)c1c(n2Cc2ccc(N)cc2)CCCC1
InChIKey: ADOJHSKLRYYKAN-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 306.41, ALogP 4.16, HBA 3, HBD 1, PSA 40.18, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(S(=O)(=O)N=[N+]=[N-])cc3)C(=O)OC2)cc1
InChIKey: OTUPJNOZLMPCEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 419.44, ALogP 2.56, HBA 6, HBD 0, PSA 143.34, QED 0.32
Compound (SMILES): O=C(Nc1cccc(-c2nc3c(N4CC5CCN(Cc6ccccc6)C5C4)ncnc3o2)c1)c1ccc(F)cc1
InChIKey: CAQXAJWFVJDJDE-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against human adenosine kinase expressed in Escherichia coli
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.6, ALogP 5.39, HBA 7, HBD 1, PSA 87.39, QED 0.31
Compound (SMILES): CCCCCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIKey: FDTNPGNXZBBZIQ-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 425.53, ALogP 4.85, HBA 4, HBD 1, PSA 76.07, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(S(N)(=O)=O)cc3)C(=O)OC2)cc1
InChIKey: KGSKTOKRYIPXDG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 1 from ovine
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.44, ALogP 1.21, HBA 6, HBD 1, PSA 120.6, QED 0.78
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MTEYIGBTTNVDSH-HSJPWVCISA-N
Target: Calpain small subunit 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P04574
Assay: Binding affinity against porcine erythrocyte calpain I was determined
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 587.67, ALogP 3.44, HBA 6, HBD 4, PSA 150.9, QED 0.2
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: SZGGDEQGRQUBNR-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 311.29, ALogP 2.17, HBA 4, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2C(C(=O)O)[C@@H]3CC[C@H]2O3)cc1
InChIKey: ANSRIYMZFWTOQT-KBHBFKLGSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.34, ALogP 1.68, HBA 5, HBD 2, PSA 101.93, QED 0.8
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(=O)[nH]c2c1
InChIKey: PDRJBDSCLNHWKG-OXJNMPFZSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity to alpha-1A adrenergic receptor in rat submaxillary gland
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 449.51, ALogP 2.15, HBA 7, HBD 1, PSA 93.63, QED 0.6
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2Cc1ccccc1
InChIKey: XYKATAPFAYNVFX-OSIBBQKWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCNc1ccc(N(C)C)cc1
InChIKey: GEGXYXNIUGXHFY-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 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 452.56, ALogP 3.2, HBA 9, HBD 3, PSA 120.78, QED 0.38
Compound (SMILES): CCCCCCS(=O)(=O)CC1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: HWQUYPJEAXXIKD-ALCCZGGFSA-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 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.55, ALogP 3.98, HBA 4, HBD 1, PSA 80.67, QED 0.38
Compound (SMILES): CCC[C@@]1(O)CCO[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: BAFUJFOZQTUAIK-WPJHEWCLSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 576.76, ALogP 3.14, HBA 7, HBD 3, PSA 125.4, QED 0.32
Compound (SMILES): CCC[C@@]1(O)CCO[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)C1
InChIKey: BAFUJFOZQTUAIK-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 576.76, ALogP 3.14, HBA 7, HBD 3, PSA 125.4, QED 0.32
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: JYYSSAYHAJOHCP-AAWUYQRGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 969.24, ALogP 1.41, HBA 12, HBD 10, PSA 311.55, QED 0.05
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N[C@@H](CCCCN=C(N)N)C(N)=O)NC(=O)[C@@H](CCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: PSDGNVPIGGUELW-ABSFKKRFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition of LVP stimulated adenylate cyclase activity in pig kidney medullary membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 982.29, ALogP 1.2, HBA 12, HBD 10, PSA 317.34, QED 0.05
Compound (SMILES): CCOC(=O)C(=O)N(O)C(C)C#Cc1cc(-c2ccc(C)cc2)n(-c2ccc(OC)cc2)n1
InChIKey: WZZZDJOZLZXXLP-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 447.49, ALogP 3.38, HBA 7, HBD 1, PSA 93.89, QED 0.21
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCCCC3[C@H]12.[Na+]
InChIKey: YHNUIRDTHGTRAL-MGNXNPBHSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: The compound was tested for its inhibitory activity towards Class C beta-lactamase from Enterobacter cloacae 908R at 0.8 umol concentration
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 233.27, ALogP 1.69, HBA 2, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(N)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: YZGUSJRDXUSEBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.44, ALogP 3.37, HBA 5, HBD 2, PSA 93.61, QED 0.41