lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4nccs4)ccc3C)c2c1C
InChIKey: JRCZEZHRERRTRM-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 435.51, ALogP 3.55, HBA 8, HBD 3, PSA 113.31, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2CCCc3ccccc32)cc(OC)c1OC
InChIKey: ZNRUHYACSYSCBU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 327.38, ALogP 3.31, HBA 4, HBD 0, PSA 48, QED 0.86
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(NC(=O)/C=C/c2ccc(O)c(O)c2)C(C)O)cc1
InChIKey: IHIWXSUSYPDNEP-MHWRWJLKSA-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 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 484.59, ALogP 4.35, HBA 6, HBD 5, PSA 128.12, QED 0.15
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(CC(=O)O)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: BUEVNTFVIWXERB-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 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 498.58, ALogP 4.45, HBA 6, HBD 5, PSA 145.19, QED 0.14
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c21
InChIKey: ILXHDTBTNRIASC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 438.29, ALogP 5.17, HBA 5, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c21
InChIKey: BEOBBIAZYQOZDK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 377.38, ALogP 4.54, HBA 5, HBD 2, PSA 81.07, QED 0.55
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)Nc3ccc(Oc4ncnc5ccn(C)c45)cc3Cl)cc2C(F)(F)F)CC1
InChIKey: NCTRDRAFCRZEPK-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 574.99, ALogP 6.55, HBA 7, HBD 2, PSA 93.54, QED 0.27
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc(C(F)(F)F)c1
InChIKey: VBATWIHUVYQTSY-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.86, ALogP 6.09, HBA 6, HBD 2, PSA 90.3, QED 0.35
Compound (SMILES): OC[C@H](c1ccccc1)[C@H]1CCCCN1Cc1cccc(Cl)c1
InChIKey: JHGFCWOZQNIVGW-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 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 329.87, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccoc1
InChIKey: GUHBNEJVQSVUMF-QZTJIDSGSA-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 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 313.4, ALogP 3.59, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1cccs1
InChIKey: XGTZBGNNSZZVLK-QZTJIDSGSA-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 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 329.46, ALogP 4.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@H](c1ccc(C(F)(F)F)cc1)[C@H]1CCCCN1
InChIKey: YEJBZPQPWICRTD-CHWSQXEVSA-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 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 301.31, ALogP 3.1, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: OMICYHDRQXQVRP-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 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 316.39, ALogP 4.45, HBA 6, HBD 1, PSA 80.42, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: IOWSONKQJRODBA-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 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 296.4, ALogP 4.41, HBA 5, HBD 1, PSA 61.07, QED 0.85
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(S(=O)(=O)O)cc3)cnc2n1
InChIKey: ZOAIIIMQIPTDLO-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.36, ALogP 0.44, HBA 9, HBD 4, PSA 170, QED 0.49
Compound (SMILES): Nc1nc(N)c2nc(CNCCc3ccc(S(N)(=O)=O)cc3)cnc2n1
InChIKey: WCRHQBWCHFXCQJ-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 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 374.43, ALogP -0.44, HBA 9, HBD 4, PSA 175.79, QED 0.42
Compound (SMILES): CCN(C(=O)CCN1C[C@H](C)[C@@]2(C)C[C@H]1Cc1ccc(O)cc12)c1ccccc1
InChIKey: UDQSZJJRSSSWTO-NXQMDHLFSA-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 392.54, ALogP 4.36, HBA 3, HBD 1, PSA 43.78, QED 0.82
Compound (SMILES): C[C@H]1CN(CCC(=O)NCc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: PWYUVPJTCJJDNB-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 378.52, ALogP 3.62, HBA 3, HBD 2, PSA 52.57, QED 0.84
Compound (SMILES): CCc1ccc(OC(C)=O)c(Cc2cc(CCCl)ccc2OC(C)=O)c1
InChIKey: FDIBPIZNHTWMOO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PKB/Akt activation in human overnight starved MCF7 cells assessed as phosphorylated Akt at Ser473 level at 50 ug/ml after 1 hr followed by treated with 1 ug/mL of insulin for 15 mins by Western blotting
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.86, ALogP 4.47, HBA 4, HBD 0, PSA 52.6, QED 0.41
Compound (SMILES): CCCN(CCN1CCN(c2ccncc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: JBAHBJRMOBCAFP-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 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 394.56, ALogP 3.18, HBA 5, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3cccnc3)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: BEZGSFSQVUCZFC-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 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 470.66, ALogP 4.85, HBA 5, HBD 1, PSA 42.84, QED 0.51
Compound (SMILES): C=C1C(CCCC)=C(C#N)C(=O)N1c1cccc(Cl)c1C
InChIKey: TZJUVBVCSBZHNP-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 300.79, ALogP 4.52, HBA 2, HBD 0, PSA 44.1, QED 0.82
Compound (SMILES): C=C1C(CCCC)=C(C#N)C(=O)N1c1cc(Cl)ccc1C
InChIKey: BYMFFOFENPJXCG-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.79, ALogP 4.52, HBA 2, HBD 0, PSA 44.1, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2n1
InChIKey: JQMQNDGGSXZDNL-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 311.77, ALogP 4.84, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2n1
InChIKey: OMRPQZYPNNVSRE-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 361.32, ALogP 5.09, HBA 3, HBD 2, PSA 63.25, QED 0.68
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cc(C(=O)O)c3cccc(C(=O)c4ccccc4)c3n2)cc1
InChIKey: PWWCMEJOIHJARC-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of sheep COX1
Measurement: IC50 = 65550 nM (pChEMBL 4.179999828338623)
Descriptors: MW 394.39, ALogP 5.77, HBA 4, HBD 1, PSA 116.02, QED 0.2
Compound (SMILES): [N-]=[N+]=Nc1ccc(-c2cc(C(=O)O)c3cc(C(=O)c4ccccc4)ccc3n2)cc1
InChIKey: KNKVOQPPBHPUAF-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 1 (SINGLE PROTEIN), Ovis aries
UniProt: O78749
Assay: Inhibition of sheep COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.39, ALogP 5.77, HBA 4, HBD 1, PSA 116.02, QED 0.2
Compound (SMILES): CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN=C(N)N
InChIKey: LHTFRLYWIPOFKW-MGDFUXISSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]iodotyrosyl from human SST4 receptor expressed in CHO cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 552.7, ALogP 2.54, HBA 7, HBD 4, PSA 141.42, QED 0.2
Compound (SMILES): COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NC(=O)CN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: TVYZVZKXWZCIIM-XJNFUARPSA-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 557.05, ALogP 2.09, HBA 7, HBD 4, PSA 150.65, QED 0.21
Compound (SMILES): COC(=O)c1cccc([C@]23CCC(N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(F)c4)CC2C3)c1
InChIKey: STURXAIPXAIRHE-XLERXIRNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 33.96 nM (pChEMBL 7.46999979019165)
Descriptors: MW 527.66, ALogP 6.21, HBA 4, HBD 1, PSA 61.88, QED 0.39
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(CO)c3)CC2C1)C(C)C
InChIKey: LYEQKYURSBNTPS-JFTKIIHVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 47.97 nM (pChEMBL 7.320000171661377)
Descriptors: MW 516.1, ALogP 6.43, HBA 3, HBD 2, PSA 55.81, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(Cl)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: WRWSEAQZUQAVSE-GWPCVRSZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 7.194 nM (pChEMBL 8.140000343322754)
Descriptors: MW 559.11, ALogP 5.37, HBA 4, HBD 1, PSA 93.51, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O
InChIKey: ZKJAZFUFPPSFCO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 30 mins by luminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.42, ALogP 3.16, HBA 3, HBD 2, PSA 65.2, QED 0.67
Compound (SMILES): Cn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2Cl)cc2cnnc(-c3ccc(F)cc3F)c21
InChIKey: SWJTXOSGCSCEGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 466.88, ALogP 4.49, HBA 5, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: PITYNMYOESMSQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 464.45, ALogP 4.28, HBA 5, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2o1)C(F)(F)F
InChIKey: FJNNUNSQTYMTMN-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.39, ALogP 5.18, HBA 4, HBD 1, PSA 55.49, QED 0.57
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccncc2s1)C(F)(F)F
InChIKey: ORHHWJMIJCSUTC-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.46, ALogP 5.65, HBA 4, HBD 1, PSA 42.35, QED 0.52
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1cc2cc(F)ccc2[nH]1
InChIKey: HRCANAIPZZVDRQ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.95, ALogP 3.12, HBA 4, HBD 3, PSA 80.47, QED 0.54
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc2ccccc2c1
InChIKey: SGQZPQLYBRRDMU-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 464.52, ALogP 3.28, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): CCOc1ccccc1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: IZMYNAZDOKXFDK-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.51, ALogP 4.71, HBA 5, HBD 1, PSA 48.95, QED 0.42
Compound (SMILES): COc1ccccc1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: PAEDPQXLBJMTGG-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 393.48, ALogP 4.32, HBA 5, HBD 1, PSA 48.95, QED 0.46
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ncc(C)s4)ccc3C)c2c1C
InChIKey: OMHJGTNHFKDJLB-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.54, ALogP 3.86, HBA 8, HBD 3, PSA 113.31, QED 0.41
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ncco4)ccc3C)c2c1C
InChIKey: ZHJGAEZBLVMXBV-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 419.45, ALogP 3.08, HBA 8, HBD 3, PSA 126.45, QED 0.44
Compound (SMILES): COc1cc(C2C=C(c3cccs3)Nc3ncnn32)cc(OC)c1OC
InChIKey: FUTFJVOKJBAOBP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 370.43, ALogP 3.42, HBA 8, HBD 1, PSA 70.43, QED 0.74
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(NC(=O)/C=C/c2ccc(O)c(O)c2)C(C)OC(C)(C)C)cc1
InChIKey: SUMSRFHRSFADQZ-CPNJWEJPSA-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 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 540.7, ALogP 6.18, HBA 6, HBD 4, PSA 117.12, QED 0.12
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@]1(C)CC=CC(=O)N1
InChIKey: PZYIIFFQINTDON-ICFVWKSASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.58, ALogP 4.76, HBA 2, HBD 2, PSA 49.33, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2)c1
InChIKey: FAICIPSJBXCWEZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 373.42, ALogP 4.71, HBA 5, HBD 2, PSA 81.07, QED 0.54
Compound (SMILES): Cn1ccc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c21
InChIKey: DVGKLXKIGJWHSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 359.39, ALogP 4.4, HBA 5, HBD 2, PSA 81.07, QED 0.57
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(N5CCOCC5)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: FABQZDSYMCCCAA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 546.94, ALogP 5.91, HBA 7, HBD 2, PSA 93.54, QED 0.32
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccsc1
InChIKey: LNROKOGUORZBBV-QZTJIDSGSA-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 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 329.46, ALogP 4.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccco1
InChIKey: PKLJJOYWJBBUAO-QZTJIDSGSA-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 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 313.4, ALogP 3.59, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccncc1
InChIKey: RLLOCIZJNXWKIC-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.42, ALogP 3.39, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: NALBVOJODAQHJY-RGEXLXHISA-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 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(Cl)cc3Cl)cs2)CC1
InChIKey: QDVKHDBSNKGHDG-NDENLUEZSA-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 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 354.31, ALogP 6.09, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CNCCc3ccc(S(=O)(=O)O)cc3)cnc2n1
InChIKey: GNFPWULEJCVJOZ-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 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 375.41, ALogP 0.16, HBA 9, HBD 4, PSA 170, QED 0.34
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)cnc2n1
InChIKey: KBKPMXIFQOBRNL-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 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 493.55, ALogP 0.82, HBA 10, HBD 5, PSA 204.89, QED 0.23
Compound (SMILES): C[C@H]1CN(CCC(=O)NCC2CCCCC2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: NJTSQQWAQBAVLU-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 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 384.56, ALogP 4, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): C[C@H]1CN(CCC(=O)NC(C)(C)C)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: USXILZHZDBLWAI-CMPZQBNXSA-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 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 344.5, ALogP 3.22, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=C(c1cccc(N2Cc3cccc(Cl)c3C2=O)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: ARYQHSWJGHCGJS-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 501.03, ALogP 5.42, HBA 4, HBD 0, PSA 56.75, QED 0.48
Compound (SMILES): CCCN(CCN1CCN(c2ccc(I)cc2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: DFALWOBBEKTUMZ-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 = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 519.47, ALogP 4.39, HBA 4, HBD 1, PSA 29.95, QED 0.55
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: KLFRUTOTKKRLHR-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 = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 469.67, ALogP 5.45, HBA 4, HBD 1, PSA 29.95, QED 0.48
Compound (SMILES): C=C1C(CCCC)=C(C#N)C(=O)N1c1cc(Cl)ccc1C(C)(C)C
InChIKey: NRDOIBTVFAUUHC-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 342.87, ALogP 5.51, HBA 2, HBD 0, PSA 44.1, QED 0.72
Compound (SMILES): C=C1C(CCCC)=C(C#N)C(=O)N1c1c(C)cccc1Cl
InChIKey: YWFYQDLYWZUMHH-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 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 300.79, ALogP 4.52, HBA 2, HBD 0, PSA 44.1, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ncccn3)cc2)c2ccccc2n1
InChIKey: CIFJYAMSSPGZFE-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 355.4, ALogP 4.64, HBA 4, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): Cc1cc(NC(=O)Nc2cccc(-c3ncccn3)c2)c2ccccc2n1
InChIKey: ITMIRBVZLFSMKR-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 355.4, ALogP 4.64, HBA 4, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): CS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIKey: YESYBWIRYWKZCG-MGDFUXISSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]iodotyrosyl from human SST2 receptor expressed in CHO cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 545.1, ALogP 3.88, HBA 7, HBD 3, PSA 103.04, QED 0.34
Compound (SMILES): COC[C@H]1O[C@H](OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: WDVDEDHSFRBZNL-MRPKTGBJSA-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: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 569.49, ALogP 2.37, HBA 7, HBD 4, PSA 150.65, QED 0.16
Compound (SMILES): CO/N=C/c1cccc([C@]23CCC(N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: AMRCVMXHDLSWKR-YRSQATDJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 4.102 nM (pChEMBL 8.390000343322754)
Descriptors: MW 543.13, ALogP 6.92, HBA 4, HBD 1, PSA 57.17, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(F)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: MWLQXCNQYZZYIY-GWPCVRSZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 5.395 nM (pChEMBL 8.270000457763672)
Descriptors: MW 542.65, ALogP 4.85, HBA 4, HBD 1, PSA 93.51, QED 0.56
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CRCDRPXNSXPMAX-BELIEFIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 535.65, ALogP 0.85, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)NC2(C)CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: XWJXKEARDJSUHS-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 460.48, ALogP 4.53, HBA 5, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: DJVJIKNOMJTHOH-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 446.46, ALogP 4.14, HBA 5, HBD 1, PSA 76.88, QED 0.51
Compound (SMILES): C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QYYDXDSPYPOWRO-JHMCBHKWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 378.55, ALogP 4.09, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WQUYUZJNAIWNRJ-ONVGLGCPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor in human SKGT4 cells assessed as receptor translocation from cytoplasm to nucleus after 4 hrs by Hoechst staining relative to Dexamethasone
Measurement: EC50 = 99700 nM (pChEMBL 4)
Descriptors: MW 364.53, ALogP 3.7, HBA 3, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ncccc21)C(F)(F)F
InChIKey: QFWHAFOCMOQSHC-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cn1ccc2ccncc21)C(F)(F)F
InChIKey: JVNZWCHMCPIYAT-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.41, ALogP 4.85, HBA 4, HBD 1, PSA 47.28, QED 0.59
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1cnc2ccccc2c1
InChIKey: FWKWDIDROGEGKL-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 465.5, ALogP 2.67, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc(F)cc1
InChIKey: XFGKFNGSCUSDRY-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.45, ALogP 2.26, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): Clc1cccc(Cl)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: PANUNJICXXHAIL-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.35, ALogP 5.62, HBA 4, HBD 1, PSA 39.72, QED 0.4
Compound (SMILES): Cc1cccc(C)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: BASQZMOJDHSJPS-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.51, ALogP 4.93, HBA 4, HBD 1, PSA 39.72, QED 0.47
Compound (SMILES): CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
InChIKey: BFRAWBHWHWZWLT-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.45, ALogP 3.08, HBA 8, HBD 3, PSA 126.45, QED 0.44
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)C(CC(=O)OC(C)(C)C)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: YYKJRRLNAZNNNH-LDADJPATSA-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 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 554.68, ALogP 5.71, HBA 7, HBD 4, PSA 134.19, QED 0.1
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@]1(C)CC=CC(=O)N1
InChIKey: CWHVJKZACPSXJF-SMUKYFJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in human CV1 cells assessed as inhibition of receptor-mediated transactivation by MMTV-luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 381.56, ALogP 4.97, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): Cn1ccc2ncnc(Oc3cccc(NC(=O)c4ccccc4)c3)c21
InChIKey: FGMPNGRIDAWFLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.37, ALogP 4.01, HBA 5, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): Cn1ccc2ncnc(Oc3cccc(C(=O)Nc4ccccc4)c3)c21
InChIKey: SPESUKLLJMFRNX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 344.37, ALogP 4.01, HBA 5, HBD 1, PSA 69.04, QED 0.61
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: XEOYOKXZWDCGGC-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 560.96, ALogP 5.91, HBA 7, HBD 2, PSA 93.54, QED 0.3
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1cccnc1
InChIKey: NCMGDVQEMNIZAB-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 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 324.42, ALogP 3.39, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccn1
InChIKey: AZQUBJDTVAIXBC-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 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 324.42, ALogP 3.39, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccc(F)cc3F)cs2)CC1
InChIKey: JPHCRZORRHYPFP-NDENLUEZSA-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 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1
InChIKey: HXLYCLSIOLZRGB-CYVLTUHYSA-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 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.44, ALogP 5.1, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCC(C)CC3)n2)cc1
InChIKey: GLRXORXHVZWQJB-RGEXLXHISA-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 315.44, ALogP 4.8, HBA 5, HBD 1, PSA 46.51, QED 0.82
Compound (SMILES): CCO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: LDTUYTORBPKTNO-QRKUABHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 343.42, ALogP 2.18, HBA 5, HBD 1, PSA 59, QED 0.89
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cc3)cnc2n1
InChIKey: NUXDNXKKRSNKHH-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 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 494.54, ALogP 1.42, HBA 10, HBD 5, PSA 199.1, QED 0.22
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SJSCUDHJQXKTQY-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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.58, ALogP 0.84, HBA 10, HBD 4, PSA 196.1, QED 0.27
Compound (SMILES): C[C@H]1CN(CC(=O)Nc2ccccc2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: OOXHSCAYTZKPOX-QXATTWAWSA-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 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 350.46, ALogP 3.56, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): C[C@H]1CN(CC(=O)NC2CCCCC2)[C@@H]2Cc3ccc(O)cc3[C@]1(C)C2
InChIKey: UIUPLOYUEHEWMK-QXATTWAWSA-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 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 356.51, ALogP 3.37, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)C1CCc2c(O)cccc2C1
InChIKey: SRCFLOVZPHBHHM-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 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 470.66, ALogP 4.85, HBA 5, HBD 1, PSA 42.84, QED 0.51
Compound (SMILES): C=C1C(CCCC)=C(C#N)C(=O)N1c1c(C)cccc1CC
InChIKey: GNUFAYHGAKQQQF-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 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 294.4, ALogP 4.43, HBA 2, HBD 0, PSA 44.1, QED 0.81
Compound (SMILES): Cc1cncc(Oc2ccc(NC(=O)Nc3cc(C)nc4ccccc34)cc2)n1
InChIKey: FEGCBXSLLWLMEU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 385.43, ALogP 5.08, HBA 5, HBD 2, PSA 89.03, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C(F)(F)F)nc2ccccc12
InChIKey: MKBFTBKVHXBRFF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 395.77, ALogP 5.56, HBA 3, HBD 2, PSA 63.25, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccccc1C(F)(F)F)C2=O
InChIKey: YXIZLPUFJSAOIE-GXDHUFHOSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 expressed in CHO cells
Measurement: IC50 = 11220 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.32, ALogP 4.93, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): CCc1ccccc1/C=C1\CCc2cc(OC)ccc2C1=O
InChIKey: KQMPBFPOYMUSCL-SFQUDFHCSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 expressed in CHO cells
Measurement: IC50 = 10760 nM (pChEMBL 4.96999979019165)
Descriptors: MW 292.38, ALogP 4.47, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): CS[C@@H]1O[C@H](COCc2ccc3ccccc3c2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIKey: MUHCKMPUSDXVPC-VXEMTOTPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]iodotyrosyl from human SST4 receptor expressed in CHO cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 560.72, ALogP 4.38, HBA 7, HBD 3, PSA 103.04, QED 0.25
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: WDVDEDHSFRBZNL-KUEHFBCJSA-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: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 569.49, ALogP 2.37, HBA 7, HBD 4, PSA 150.65, QED 0.16
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccccc4)CC2C3)c1
InChIKey: DRPGQYSTMQANNY-OWRCURJASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 132.13 nM (pChEMBL 6.880000114440918)
Descriptors: MW 444.58, ALogP 3.97, HBA 4, HBD 2, PSA 79.6, QED 0.71
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc(F)c4)CC2C3)c1
InChIKey: QNMUEKMSHUZEJK-HKWHMASNSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.57, ALogP 4.11, HBA 4, HBD 2, PSA 79.6, QED 0.68
Compound (SMILES): CCO/N=C/c1cccc([C@]23CCC(N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: IMOWHCDISGXWPA-YWECRRCJSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 28.97 nM (pChEMBL 7.539999961853027)
Descriptors: MW 557.15, ALogP 7.31, HBA 4, HBD 1, PSA 57.17, QED 0.23
Compound (SMILES): CCS(=O)(=O)N1CCC(CN(C(=O)Nc2ccc(F)c(F)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: XZKGHMGVCRTOLI-JFTKIIHVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 20.99 nM (pChEMBL 7.679999828338623)
Descriptors: MW 556.68, ALogP 5.24, HBA 4, HBD 1, PSA 93.51, QED 0.5
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: CRCDRPXNSXPMAX-DDKRZIBASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of [3H]DPDPE from kappa opioid receptor in rat brain membrane after 3 hrs by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 535.65, ALogP 0.85, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(C)c(-c2cc3cnnc(-c4ccc(F)cc4F)c3n(C)c2=O)c1
InChIKey: UCMHWBVZAGDCDI-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 420.42, ALogP 3.61, HBA 5, HBD 1, PSA 76.88, QED 0.55
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: MJIKOVLVEMWCRB-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 406.39, ALogP 3.35, HBA 5, HBD 1, PSA 90.87, QED 0.56
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2ccccn2n1)C(F)(F)F
InChIKey: HGZWFFDLJPIVDH-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.41, ALogP 4.69, HBA 4, HBD 1, PSA 46.76, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F
InChIKey: DJRNAIGSFHOUFL-FQEVSTJZSA-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 = 1.4 nM (pChEMBL 8.850000381469727)
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)NCN2c1ccc(F)c(F)c1)c1cc2cc(F)ccc2[nH]1
InChIKey: ZXKPXFGTJBBJGQ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 471.48, ALogP 2.74, HBA 4, HBD 3, PSA 80.47, QED 0.53
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1
InChIKey: UTIXVFOLPPYJOB-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 446.53, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): Oc1cccc(O)c1OCCNCCOc1ccccc1OCc1ccccc1
InChIKey: ADSQCTGZHJXUFN-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.46, ALogP 3.72, HBA 6, HBD 3, PSA 80.18, QED 0.43
Compound (SMILES): c1ccc(COc2ccccc2OCCNCCOc2ccccc2)cc1
InChIKey: MEUCRKVGHOJPJP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 363.46, ALogP 4.31, HBA 4, HBD 1, PSA 39.72, QED 0.52