lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2cc(NC(=O)c3cccc(S(=O)(=O)O)c3)ccc2[nH]1
InChIKey: UWMYWRABQSOMCF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: Ki = 68270 nM (pChEMBL 4.170000076293945)
Descriptors: MW 330.37, ALogP 2.98, HBA 3, HBD 3, PSA 99.26, QED 0.64
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: ICMYUZJRKLEKDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 319.19, ALogP 5.04, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): COC[C@H]1OC(OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: WDVDEDHSFRBZNL-PRIHZPIUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 569.49, ALogP 2.37, HBA 7, HBD 4, PSA 150.65, QED 0.16
Compound (SMILES): CCN(CC)CCC(C)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: YSHAKWDWDQHOBI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.64, ALogP 4.6, HBA 5, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): CC(=O)C1CCCN1CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: UXQKRHHYJJUPCW-XGHXXLFOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523.05, ALogP 5.75, HBA 4, HBD 1, PSA 76.44, QED 0.5
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CCC[C@H]4CO)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: ZITAAGHESDRMMV-HALCEIBKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 511.04, ALogP 5.15, HBA 4, HBD 2, PSA 79.6, QED 0.54
Compound (SMILES): CC1CC[C@@H](CO)N1CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: JSBKWKUNFQUTEC-YEWMZLOKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 525.07, ALogP 5.54, HBA 4, HBD 2, PSA 79.6, QED 0.5
Compound (SMILES): CC1CC[C@@H](CO)N1CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)C1CC[C@]2(c3cccc(C#N)c3)CC2C1
InChIKey: WINUHWGZINJIJQ-JVKLPDJHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 1.199 nM (pChEMBL 8.920000076293945)
Descriptors: MW 542.51, ALogP 5.45, HBA 5, HBD 2, PSA 92.49, QED 0.45
Compound (SMILES): C[N+]1(CCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CCCC1.[Cl-]
InChIKey: WJOSRGZSZYGKRF-OKRDSXMSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.05, ALogP 5.94, HBA 2, HBD 1, PSA 56.13, QED 0.5
Compound (SMILES): Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: CYSNCSFWMHJHCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 447.45, ALogP 3.54, HBA 6, HBD 1, PSA 89.77, QED 0.52
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: MEPNUQXOYQXDBH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6His-tagged human HSP90alpha N-terminal domain (1 to 223 residues) expressed in Escherichia coli BL21 DE3 cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 281.36, ALogP 3.67, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1cnc2ccccc2c1
InChIKey: RASKUFRIXVZDBS-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 508.42, ALogP 3.16, HBA 5, HBD 2, PSA 77.57, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1
InChIKey: MSTXJJGAXXJCBY-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.53, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): COc1cccc(OC)c1SCCNCCOc1ccccc1OCc1ccccc1
InChIKey: IHLSYSUPBGFXLU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 439.58, ALogP 5.04, HBA 6, HBD 1, PSA 48.95, QED 0.3
Compound (SMILES): CCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: YMWUBSCBTSNNCS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.52, ALogP 3.51, HBA 6, HBD 3, PSA 100.42, QED 0.48
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](O)C2)cc1
InChIKey: HFZRBOQOEOYULI-GCYSLVJSSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 509.64, ALogP 1.2, HBA 8, HBD 7, PSA 174.37, QED 0.17
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](O)C2)cc1
InChIKey: REOJVSKXQSLVIC-XCJLJZCSSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 395.5, ALogP 1.97, HBA 6, HBD 5, PSA 119.25, QED 0.39
Compound (SMILES): CNC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1
InChIKey: DQLNSXWMOVNYKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.32, ALogP 2.51, HBA 5, HBD 2, PSA 81.07, QED 0.78
Compound (SMILES): CCCNC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1
InChIKey: ASKIKAANLSSJGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 325.37, ALogP 3.29, HBA 5, HBD 2, PSA 81.07, QED 0.75
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(N5CCOCC5)c(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: LPJWLEWNHDOAQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546.94, ALogP 5.91, HBA 7, HBD 2, PSA 93.54, QED 0.32
Compound (SMILES): NC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: UMTRWYIEQNNYPX-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.42, ALogP 3.31, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: CHORGEUAVDKAHW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 295.43, ALogP 3.82, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COC[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: DTTOLVNXCPQXSP-NHCUHLMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 309.45, ALogP 4.47, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: IJADTDWJQKPPBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 443.55, ALogP 5.03, HBA 6, HBD 2, PSA 70.75, QED 0.42
Compound (SMILES): Oc1ccc(-c2nc3ccc(O)cc3n2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DSCDJOBPZLMFKK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane
Measurement: Ki <= 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 443.55, ALogP 5.03, HBA 6, HBD 2, PSA 70.75, QED 0.42
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(C[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)C2=O
InChIKey: KWOWJMXZHBXASX-DEOSSOPVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Displacement of biotin-HA from recombinant soluble HLA-DR1 expressed in human T2 cells by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.52, ALogP 3.34, HBA 6, HBD 2, PSA 116.25, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=S)CC(C)C)C(=O)N[C@@H](C)C(=O)O
InChIKey: SOFITECXFFYPLN-YDHLFZDLSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-SIRT1 after 1 hr by Fluor de Lys fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.57, ALogP 0.72, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2cnccc12
InChIKey: ZTOKFELFUNZUEO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.79, ALogP 4.24, HBA 4, HBD 2, PSA 76.14, QED 0.75
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cc(C)nc3cnccc23)cc1Cl
InChIKey: QJAMQUNQXSSCMQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.81, ALogP 4.25, HBA 5, HBD 2, PSA 85.37, QED 0.71
Compound (SMILES): Cc1cc2cc(NC(=O)c3ccc[n+](C)c3)ccc2[nH]1.[Cl-]
InChIKey: SLBFLKQILMXOHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 20760 nM (pChEMBL 4.679999828338623)
Descriptors: MW 266.32, ALogP 2.55, HBA 1, HBD 2, PSA 48.77, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)Oc1ccc2c(c1)CC(=O)O2
InChIKey: LNAJHFBURMAQSH-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)Oc1ccc2c(c1)CC(=O)O2
InChIKey: UBATUJVMRBXIHP-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI insect cells after 20 mins by spectrofluorimetric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 314.72, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.49
Compound (SMILES): COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: GQMNOUHWFNPECB-MTUUNIGCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 585.1, ALogP 2.87, HBA 7, HBD 4, PSA 150.65, QED 0.14
Compound (SMILES): CCCN(CCC)CCCNc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)O)CCCC2
InChIKey: HMCVGNIROQDSEO-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of methionine aminopeptidase 2
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 487.67, ALogP 4.99, HBA 5, HBD 3, PSA 98.74, QED 0.34
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CCC[C@@H]4CO)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: ZITAAGHESDRMMV-HOHFWGKBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 6.998 nM (pChEMBL 8.149999618530273)
Descriptors: MW 511.04, ALogP 5.15, HBA 4, HBD 2, PSA 79.6, QED 0.54
Compound (SMILES): COC1CCN(CCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: GNEKQUCBCPJJEX-IPLQWOKBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 525.07, ALogP 5.81, HBA 4, HBD 1, PSA 68.6, QED 0.5
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CC4CCN(C5CCOCC5)CC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: DBKHVWOXHXKVIF-VFVRMCIJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 565.13, ALogP 6.59, HBA 4, HBD 1, PSA 68.6, QED 0.43
Compound (SMILES): C[N+]1(CCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CCCCC1.[Cl-]
InChIKey: JMKPVNNODNTXLX-GCPTVGTLSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.08, ALogP 6.33, HBA 2, HBD 1, PSA 56.13, QED 0.46
Compound (SMILES): Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccccc3C)c2n(C)c1=O
InChIKey: CYLSAHWKKKGMGY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.49, ALogP 3.57, HBA 6, HBD 1, PSA 89.77, QED 0.54
Compound (SMILES): Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccccc3Cl)c2n(C)c1=O
InChIKey: ALYPQXYSZZYLHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 445.91, ALogP 3.91, HBA 6, HBD 1, PSA 89.77, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccnc2[nH]1)C(F)(F)F
InChIKey: WFIFLFARTXGDFP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1
InChIKey: WSRKKOTYMZMVTM-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.51, ALogP 2.53, HBA 5, HBD 2, PSA 77.57, QED 0.63
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)cc1
InChIKey: AUTVGUGBVJTDOF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.46, ALogP 2.12, HBA 4, HBD 2, PSA 64.68, QED 0.79
Compound (SMILES): COc1cccc(OC)c1CCCNCCOc1ccccc1OCc1ccccc1
InChIKey: YFWWJPOZWVDALE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A expressed in CHO cells
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 421.54, ALogP 4.88, HBA 5, HBD 1, PSA 48.95, QED 0.4
Compound (SMILES): COc1cccc(OC)c1[S+]([O-])CCNCCOc1ccccc1OCc1ccccc1
InChIKey: WGUPOYKGWRBZNW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.58, ALogP 4.06, HBA 6, HBD 1, PSA 72.01, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: IEGNGCQIWONZRP-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.56, ALogP 4.47, HBA 6, HBD 3, PSA 100.42, QED 0.37
Compound (SMILES): CC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: GWCFQFRVXVHDEC-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.52, ALogP 3.51, HBA 6, HBD 3, PSA 100.42, QED 0.54
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](O)C2)C(C)O)cc1
InChIKey: VFKYWENFHUNGIR-AZNHSDBPSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 > 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 496.6, ALogP 0.84, HBA 8, HBD 7, PSA 168.58, QED 0.2
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(CC(=O)O)NC(=O)[C@]2(O)C[C@@H](O)[C@@H](O)[C@H](O)C2)cc1
InChIKey: ABWVWFSSNXFYHC-UTYTUGOQSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 510.58, ALogP 0.93, HBA 8, HBD 7, PSA 185.65, QED 0.18
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21
InChIKey: SYUSMRSYJFQLIO-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 409.87, ALogP 2.07, HBA 8, HBD 3, PSA 96.09, QED 0.55
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4Cl)cc3)c21
InChIKey: ODGZHMOUXDPUMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.83, ALogP 5.06, HBA 5, HBD 2, PSA 81.07, QED 0.51
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c21
InChIKey: ZKCDULVXKADEGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 393.83, ALogP 5.06, HBA 5, HBD 2, PSA 81.07, QED 0.51
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: CDGSLGKNTRKVQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 560.96, ALogP 5.91, HBA 7, HBD 2, PSA 93.54, QED 0.3
Compound (SMILES): CCCCOc1ccc(-c2c(F)ccc(C(=O)O)c2F)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: FJLHBOXYGKPKMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells co-transfected with Gal4 assessed as beta-galactosidase activity by luciferase based transactivation assay
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 525.45, ALogP 6.6, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): CCCCOc1ccc(-c2cncc(C(=O)O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: QWBFMZFPZCWMRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells co-transfected with Gal4 assessed as beta-galactosidase activity by luciferase based transactivation assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.45, ALogP 5.71, HBA 4, HBD 2, PSA 88.52, QED 0.3
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: OZULDLRLQNGRLF-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 392.33, ALogP 5.3, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): OC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: NRJOAYKSGZHTCR-YLJYHZDGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 364.32, ALogP 5.12, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-QXAKKESOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 283.41, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C=CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: OZYUPQUCAUTOBP-NEWSRXKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.42, ALogP 3.64, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN(CCC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: ZQHXSPSYXBMABX-XKDCRVNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Sprague-Dawley rat mu opioid receptor by liquid scintillation counting
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 364.49, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): CCCN(CCN1CCN(c2ccccn2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: KIBICQVMFUXHBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2 receptor expressed in HEK293 cells
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.56, ALogP 3.18, HBA 5, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): C=C1C(C(C)C)=C(C#N)C(=O)N1c1ccccc1C(C)(C)C
InChIKey: DJIGJZGNPGAHPK-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 294.4, ALogP 4.32, HBA 2, HBD 0, PSA 44.1, QED 0.81
Compound (SMILES): C=C1C(C(C)C)=C(C#N)C(=O)N1c1ccc(Cl)cc1C(C)(C)C
InChIKey: GBIJXXWIPPXDSR-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 328.84, ALogP 4.97, HBA 2, HBD 0, PSA 44.1, QED 0.77
Compound (SMILES): C=C1C(C(C)C)=C(C#N)C(=O)N1c1c(C)cccc1C(C)C
InChIKey: RXMWKPAWKIZVAO-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 294.4, ALogP 4.45, HBA 2, HBD 0, PSA 44.1, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)O)c3cccc(C(=O)c4ccccc4)c3n2)cc1
InChIKey: PTVJXASLRCAIHH-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of sheep COX1
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 410.43, ALogP 4.79, HBA 4, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1
InChIKey: NVLYTHBERJKKNO-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of sheep COX1
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 410.43, ALogP 4.79, HBA 4, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): COC[C@H]1OC(OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: AKJBLRLZAFYIJF-MTUUNIGCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 585.1, ALogP 2.87, HBA 7, HBD 4, PSA 150.65, QED 0.14
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CCCC(O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: NFQYIJFUVNMCIC-KFBLFTCOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 511.04, ALogP 5.15, HBA 4, HBD 2, PSA 79.6, QED 0.56
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4C=CC=CC=C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: CIPGIKCGDMZJEF-JFTKIIHVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 503.02, ALogP 6.59, HBA 3, HBD 1, PSA 59.37, QED 0.48
Compound (SMILES): CNC(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: OXTCZJNOVYVBGK-IPLQWOKBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 181.13 nM (pChEMBL 6.739999771118164)
Descriptors: MW 571.62, ALogP 6.11, HBA 3, HBD 2, PSA 88.47, QED 0.42
Compound (SMILES): Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccccc3C(F)(F)F)c2n(C)c1=O
InChIKey: DAADQLRKCRTURV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 479.46, ALogP 4.28, HBA 6, HBD 1, PSA 89.77, QED 0.47
Compound (SMILES): Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3C)c2n(C)c1=O
InChIKey: AOSIPYQGOSUFPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 443.48, ALogP 3.71, HBA 6, HBD 1, PSA 89.77, QED 0.52
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(F)(F)F
InChIKey: HKLWSBIHHHYTLH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cc2cc(F)ccc2[nH]1
InChIKey: QUYIDBQRQADSRU-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 453.49, ALogP 2.6, HBA 4, HBD 3, PSA 80.47, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc2ccccc2c1
InChIKey: CUIKIGFRDVVOHF-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.98, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): CCOc1cccc(OCC)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: DZWBHIPIKLFYOT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 58.18, QED 0.32
Compound (SMILES): COc1cccc([N+](=O)[O-])c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: LYVYZEAKTYROJI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A expressed in CHO cells
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 438.48, ALogP 4.23, HBA 7, HBD 1, PSA 92.09, QED 0.24
Compound (SMILES): COCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C
InChIKey: DEJLURBUURFSIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 422.49, ALogP 2.36, HBA 7, HBD 3, PSA 109.65, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1ncnn2cc(C(=O)N[C@@H](CO)c3ccccc3)c(C)c12
InChIKey: ACYPRGZIUUJCHM-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 484.56, ALogP 3.45, HBA 7, HBD 4, PSA 120.65, QED 0.3
Compound (SMILES): COc1cc(/C=C(/C(=O)O)c2ccc(-c3ccccc3)cc2)cc(OC)c1OC
InChIKey: BGBZINXZBCPRCI-DEDYPNTBSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.44, ALogP 5, HBA 4, HBD 1, PSA 64.99, QED 0.45
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: VXHOTIXTDQAMLQ-GZTJUZNOSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 497.64, ALogP 4.71, HBA 6, HBD 5, PSA 133.91, QED 0.13
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: MRBWPWAYLSFVGL-OQLLNIDSSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of Candida albicans 1,3 beta-D-glucan synthase
Measurement: IC50 > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 383.49, ALogP 5.49, HBA 4, HBD 3, PSA 78.79, QED 0.27
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: IQJGNSRTDWXVEA-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 470.78, ALogP 2.69, HBA 8, HBD 3, PSA 96.09, QED 0.49
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: HEYKDSRQXAECCF-MBNYWOFBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 517.78, ALogP 2.53, HBA 8, HBD 3, PSA 96.09, QED 0.35
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)c21
InChIKey: OBLUCHWLRQMNTM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 393.83, ALogP 5.06, HBA 5, HBD 2, PSA 81.07, QED 0.51
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c21
InChIKey: GQDNVQMZOGVQNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 427.39, ALogP 5.42, HBA 5, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc2C(F)(F)F)CC1
InChIKey: IYYUOMFAAASGGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 574.01, ALogP 5.82, HBA 7, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): CCCCOc1ccc(-c2c(C)ncc(C(=O)O)c2C)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIKey: UNUJRJCEJXKUFP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Partial agonist activity at human recombinant PPARdelta LBD expressed in HEK293 cells co-transfected with Gal4 assessed as beta-galactosidase activity by luciferase based transactivation assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 518.51, ALogP 6.33, HBA 4, HBD 2, PSA 88.52, QED 0.26
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: BUSOTANDABQRSW-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.44, ALogP 4, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1Cc1ccccc1
InChIKey: ZKFLDLDLCDHCEV-WIYYLYMNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 378.34, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): O=C(OCc1ccccc1)[C@H](c1ccccc1)[C@H]1CCCCN1
InChIKey: MNFUKEWWCUWTRK-RTBURBONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 309.41, ALogP 3.66, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Clc1ccc(-c2csc(NN=C3CCCCC3)n2)c(Cl)c1
InChIKey: WVRJYKWDVYLJTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 340.28, ALogP 5.85, HBA 4, HBD 1, PSA 37.28, QED 0.71
Compound (SMILES): Fc1ccc(-c2csc(NN=C3CCCCC3)n2)c(F)c1
InChIKey: HZOQZBDSPKHUAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 307.37, ALogP 4.82, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIKey: JAQUASYNZVUNQP-PVAVHDDUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(S(N)(=O)=O)cc3)cnc2n1
InChIKey: CSHPDJRLDWXEIZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 346.38, ALogP -0.16, HBA 9, HBD 4, PSA 175.79, QED 0.5
Compound (SMILES): C[C@H]1CN(CCC(=O)NC2CCCCC2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: BMHKIIFIIFIGDE-XKDCRVNJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Sprague-Dawley rat mu opioid receptor by liquid scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 370.54, ALogP 3.76, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): C[C@H]1CN(CCC(=O)N(C)c2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: HVRIGNNJMCAKCP-WPSZSDGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Sprague-Dawley rat mu opioid receptor by liquid scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 378.52, ALogP 3.97, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N(C)Cc2ccc(C3=NCCN3)cc2)c(C)c1
InChIKey: AMTQCENHQIDBHQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]Lys0-des-Arg9-BK at human bradykinin B1 receptor expressed in HEK293 cells
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 502.64, ALogP 1.96, HBA 7, HBD 1, PSA 100.54, QED 0.47
Compound (SMILES): CCCN(CCN1CCN(c2ncccn2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: QPFPLXIMWCZMQV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2 receptor expressed in HEK293 cells
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 395.55, ALogP 2.57, HBA 6, HBD 1, PSA 55.73, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2cccnc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: LFLWSALOEDMVRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat D2 receptor expressed in HEK293 cells
Measurement: Ki = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.56, ALogP 3.18, HBA 5, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2cc(C)nc3ccccc23)cc1
InChIKey: AMNUXFGXHHMPGQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 307.35, ALogP 4.2, HBA 3, HBD 2, PSA 63.25, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cccc(C(=O)c4ccccc4)c3n2)cc1
InChIKey: NMIJKSWDGCIHBF-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of sheep COX1
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.47, ALogP 4.23, HBA 5, HBD 1, PSA 101.4, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1
InChIKey: HEBANQBIQGOEIX-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of sheep COX1
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 431.47, ALogP 4.23, HBA 5, HBD 1, PSA 101.4, QED 0.47
Compound (SMILES): COC[C@H]1OC(OCCc2ccccc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: DLCMZCWUSVRBPX-GGJBCWORSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 549.07, ALogP 1.76, HBA 7, HBD 4, PSA 150.65, QED 0.16
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CCOCC4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: LLQADHMRQFCPRK-AISLOGHRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 497.01, ALogP 5.03, HBA 4, HBD 1, PSA 68.6, QED 0.61
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(F)c1)C1CC[C@]2(c3cccc(Br)c3)CC2C1)C(C)C
InChIKey: AVQPXABTEFSDRR-KNFYQODVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 548.52, ALogP 7.19, HBA 2, HBD 1, PSA 35.58, QED 0.38
Compound (SMILES): CC(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(Cl)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: WGFXGIRXOAIFFN-JFTKIIHVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 311.89 nM (pChEMBL 6.510000228881836)
Descriptors: MW 523.05, ALogP 5.95, HBA 3, HBD 1, PSA 76.44, QED 0.53
Compound (SMILES): Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(C(F)(F)F)cc3F)c2n(C)c1=O
InChIKey: GDXZOJVRIMPLOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 497.45, ALogP 4.42, HBA 6, HBD 1, PSA 89.77, QED 0.42
Compound (SMILES): Cc1cnc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3cc(F)ccc3Cl)c2n(C)c1=O
InChIKey: IEIPJZQZPPGGNZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.9, ALogP 4.05, HBA 6, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ncccc2[nH]1)C(F)(F)F
InChIKey: LYFIFVUTEYRUOT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 410.41, ALogP 4.91, HBA 3, HBD 2, PSA 58.14, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cc[n+]([O-])cc2[nH]1)C(F)(F)F
InChIKey: YXQHFQSWIAZVFJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.41, ALogP 4.15, HBA 3, HBD 2, PSA 72.19, QED 0.35
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1cnc2ccccc2c1
InChIKey: MVKMHBXENCIAGV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 463.97, ALogP 3.05, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc(F)cc1
InChIKey: WJSLAVJCDJVONB-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.91, ALogP 2.64, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): COc1cccc(Cl)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: WPQSKLTVRIUFBU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 427.93, ALogP 4.98, HBA 5, HBD 1, PSA 48.95, QED 0.41
Compound (SMILES): COc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: WPQJHJUCAXKHKN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human adrenergic alpha1A expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407.51, ALogP 4.63, HBA 5, HBD 1, PSA 48.95, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
InChIKey: BMVJRTVOPGPHBD-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of bacterially expressed p38alpha pretreated for 10 mins measured after 45 mins
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.59, ALogP 5.83, HBA 6, HBD 3, PSA 100.42, QED 0.26