lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1cc(F)c(F)cc1F
InChIKey: KJXVBDNOXKGFEH-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 339.32, ALogP 1, HBA 5, HBD 1, PSA 77.04, QED 0.84
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: CSJRQOXSENKKMU-SECBINFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 457.32, ALogP 2.65, HBA 5, HBD 1, PSA 77.04, QED 0.55
Compound (SMILES): N#CCNC(=O)C1(N[C@@H](c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1
InChIKey: BWTADDUGYRQSQU-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.58, ALogP 4.3, HBA 5, HBD 3, PSA 80.19, QED 0.5
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2C3C(=O)N(Cc4ccccc4)C(=O)C3C3CCCN32)cc1
InChIKey: IXPXEQZTDJHQOU-WEARROQMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.47, ALogP 2.29, HBA 4, HBD 2, PSA 90.49, QED 0.48
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIKey: SPXYGEVHERLLRQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.57, ALogP 3.27, HBA 5, HBD 1, PSA 95.6, QED 0.44
Compound (SMILES): NC(=O)c1ccccc1OCc1cccc(C(=O)N2CCNCC2)c1
InChIKey: UKDWVGYGPSCEBE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 339.4, ALogP 1.41, HBA 4, HBD 2, PSA 84.66, QED 0.86
Compound (SMILES): NC(=O)c1ccccc1OCc1ccc(F)c(C(=O)N2CCNCC2)c1
InChIKey: LQJGGVQDEYJUQW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 357.39, ALogP 1.55, HBA 4, HBD 2, PSA 84.66, QED 0.85
Compound (SMILES): NC(=O)c1ccccc1OCc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
InChIKey: AKPOXCRWIFVINR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 435.52, ALogP 2.84, HBA 4, HBD 1, PSA 92.94, QED 0.76
Compound (SMILES): COc1cc2c3c(c1)-c1ccccc1C[C@H]3N(C)CC2
InChIKey: UVNXQKRQDGRTSE-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat corpus striatum
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccccc1-3
InChIKey: MWRWFSJANWAIKQ-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat corpus striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCOc1cccc2c1-c1cc(O)cc3c1[C@@H](C2)N(C)CC3
InChIKey: XGQXLURNIMYBEA-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat corpus striatum
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 295.38, ALogP 3.54, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCCOc1cccc2c1-c1cc(O)cc3c1[C@@H](C2)N(C)CC3
InChIKey: JQZDCSZYILWJAG-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat corpus striatum
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 309.41, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@H]1Cc1cccc(OCCO)c1-3
InChIKey: FMNUYUVZQXAOTK-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat corpus striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 2.52, HBA 4, HBD 2, PSA 52.93, QED 0.91
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: GBAHLBKZCVVWKG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.56, ALogP 4.57, HBA 5, HBD 2, PSA 82.11, QED 0.41
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2F)cc1
InChIKey: BEGLRRWWMXMJFJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.55, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Cc2ccccc2)cc1
InChIKey: PLNQSHWKKCYNGP-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.59, ALogP 4.37, HBA 4, HBD 2, PSA 72.88, QED 0.42
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: AGZATRQKWBZWEJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.55, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): O=C(Nc1ncc(F)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIKey: NQXNVQDFPSSMKO-LJQANCHMSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of GST fused human liver glucokinase assessed as generation of NADPH by G6PDH coupled assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.6, ALogP 4.54, HBA 6, HBD 1, PSA 85.36, QED 0.65
Compound (SMILES): O=C1CCCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: PCDBONUTTZAAAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.59, ALogP 4.94, HBA 6, HBD 0, PSA 54.9, QED 0.51
Compound (SMILES): O=C1OCCN1C1CCN(CCOc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: WJHNHOUMKXMLGR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG potassium channel expressed in HEK293 cell membrane
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 439.54, ALogP 4.38, HBA 7, HBD 0, PSA 64.13, QED 0.54
Compound (SMILES): c1ccc2sc(Oc3ccc(CCN4CCCCC4)cc3)nc2c1
InChIKey: DHHMVJVCMLXZBO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.48, ALogP 5.12, HBA 4, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): OC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: HHJAPVOVRQGCFN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 354.48, ALogP 4.09, HBA 5, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): NC(=O)C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: GASFBYAFWRDSPG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.5, ALogP 3.83, HBA 5, HBD 1, PSA 68.45, QED 0.7
Compound (SMILES): NS(=O)(=O)Oc1cccc(C(c2cccc(OS(N)(=O)=O)c2)n2cncn2)c1
InChIKey: ISQXIINUBJLKNH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 425.45, ALogP 0.08, HBA 9, HBD 2, PSA 169.49, QED 0.54
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1Br
InChIKey: OHQJNLNJNBFQEQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 583.24, ALogP 1.61, HBA 9, HBD 2, PSA 169.49, QED 0.42
Compound (SMILES): O=C(O)c1ccc(CN2CCC(Nc3ccc(Oc4ccccc4)cc3)CC2)cc1
InChIKey: ICSHSIDUJOXXOT-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 402.49, ALogP 5.25, HBA 4, HBD 2, PSA 61.8, QED 0.56
Compound (SMILES): CN(C(=O)C1CCN(Cc2ccc(C(=O)O)cc2)CC1)c1ccc(Oc2ccccc2)cc1
InChIKey: WULKDELQFHIRBL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.53, ALogP 5.05, HBA 4, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): CN(Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2o1)C[C@@H](O)c1ccccn1
InChIKey: WWIRUPXBOJTXFO-JOCHJYFZSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 1 (strain KOS) (HHV-1) (Human herpes simplex virus1)
UniProt: P04292
Assay: Inhibition of HSV1 DNA polymerase by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 480.95, ALogP 3.28, HBA 7, HBD 2, PSA 100.6, QED 0.4
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC(C)C)c2c(n1)CCCC2Nc1ccccc1CCO
InChIKey: OTZFBBYPIRPLBY-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 458.65, ALogP 6.68, HBA 4, HBD 2, PSA 54.38, QED 0.38
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cnccc1CO
InChIKey: APBZRDZUJOBALE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 417.55, ALogP 5.26, HBA 5, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Oc1cc(OC)ccc1C
InChIKey: HYYZFCDIAFOHIL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 431.58, ALogP 6.66, HBA 4, HBD 0, PSA 40.58, QED 0.42
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Oc1ccccc1CCO
InChIKey: GCOMQRDQIHGQQF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human recombinant C5a receptor in U937 cells assessed as inhibition of C5a-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.58, ALogP 5.87, HBA 4, HBD 1, PSA 51.58, QED 0.48
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(N)=O)cc1
InChIKey: OYEOYUQRRQBSEJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.93, HBA 6, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(F)(F)F)cn3)C[C@@H]21
InChIKey: NWOVIJPASPWBSP-CKENWRIRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.38, ALogP 1.59, HBA 5, HBD 1, PSA 72.26, QED 0.78
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)nc1
InChIKey: CHHIZIRVLVBGFB-YUYGLALOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccc3[N+](=O)[O-])C[C@@H]21
InChIKey: MOTWXMLKPRYXNR-VGBQHSPPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 374.38, ALogP 0.48, HBA 7, HBD 1, PSA 115.4, QED 0.59
Compound (SMILES): N#Cc1cccnc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: AEXGTOIVMLLERR-NBFUAULTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 354.39, ALogP 0.44, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccc3Cl)C[C@@H]21
InChIKey: OPTHPRBYCHFAIR-VGBQHSPPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.82, ALogP 1.22, HBA 5, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): NC(=O)c1ccccc1OCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
InChIKey: FCXVNULBKZOQHX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 453.51, ALogP 2.98, HBA 4, HBD 1, PSA 92.94, QED 0.73
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(COc3ccccc3C(N)=O)c2)CC1
InChIKey: GFQYMQNKGPTUFC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 487.56, ALogP 3.12, HBA 5, HBD 1, PSA 102.17, QED 0.53
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1
InChIKey: FROGFYLCJZTDTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.55, ALogP 3.26, HBA 5, HBD 1, PSA 102.17, QED 0.51
Compound (SMILES): NC(=O)c1ccccc1OCCc1cccc(C(=O)N2CCNCC2)c1
InChIKey: JLQAPOMVNMZQSX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 353.42, ALogP 1.45, HBA 4, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): CCCN1CCc2cc(OCCO)cc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: UAIMCCJYZHBQNQ-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in rat corpus striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.3, HBA 4, HBD 2, PSA 52.93, QED 0.88
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: XNEMEIYCTAUEDD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 496.01, ALogP 5.22, HBA 5, HBD 2, PSA 82.11, QED 0.36
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(OCC(O)c2ccccc2)cc1
InChIKey: COBRSPYMXUAXIN-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 505.62, ALogP 3.89, HBA 6, HBD 3, PSA 102.34, QED 0.31
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccc(-c3ncco3)cc2)cc1
InChIKey: DIXRUXHIUXOUQG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.61, ALogP 5.22, HBA 7, HBD 2, PSA 108.14, QED 0.24
Compound (SMILES): O=C(CNCCCNCc1ccc(C(=O)O)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AOXQOEMASXXIAZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 433.51, ALogP 3.89, HBA 5, HBD 4, PSA 99.69, QED 0.32
Compound (SMILES): O=C1CCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: GIYCUMSDCASBAI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.57, ALogP 4.72, HBA 5, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): O=C1OCCN1C1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: RUPCCWFCAYKMFK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 423.54, ALogP 4.55, HBA 6, HBD 0, PSA 54.9, QED 0.58
Compound (SMILES): CC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: PSVCSILLBNBXNX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 395.53, ALogP 4.23, HBA 5, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CC(=O)OCC(=O)NC1CCN(CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: UNNDDWDUVLBXRL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.56, ALogP 3.77, HBA 7, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): c1ccc2sc(Oc3ccc(CN4CCCCC4)cc3)nc2c1
InChIKey: JNKRNJIZLGLIJG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 324.45, ALogP 5.07, HBA 4, HBD 0, PSA 25.36, QED 0.67
Compound (SMILES): N#Cc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
InChIKey: UXGGCNNPHVIMSO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 355.38, ALogP 1.37, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): N#Cc1ccc(C(c2ccc(OS(N)(=O)=O)c(Cl)c2)n2cncn2)cc1
InChIKey: KFYVHFCQRAUDFM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.82, ALogP 2.02, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): N#Cc1ccc(C(c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIKey: SGRBZPZPWNVVPZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.28, ALogP 2.13, HBA 7, HBD 1, PSA 123.89, QED 0.66
Compound (SMILES): N#Cc1ccc([C@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIKey: SGRBZPZPWNVVPZ-MRXNPFEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 434.28, ALogP 2.13, HBA 7, HBD 1, PSA 123.89, QED 0.66
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(C)C)cc1
InChIKey: RRXKWVYSGQFGND-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.63, ALogP 4.53, HBA 6, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: JJQRMSDHRZJVFV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.68, ALogP 5.31, HBA 6, HBD 1, PSA 92.78, QED 0.43
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC(C)C)cc1
InChIKey: BBBLYZCYWLNHFC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.65, ALogP 4.97, HBA 6, HBD 2, PSA 101.57, QED 0.47
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC2CC2)cc1
InChIKey: JIXDDBXAUJUWQY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 4.72, HBA 6, HBD 2, PSA 101.57, QED 0.48
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2CC(F)(F)C[C@H]2C#N)nc1
InChIKey: UVFFUNUQBNLABG-SZOQZIPDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 0.74, HBA 6, HBD 1, PSA 96.05, QED 0.84
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2CCSC2)nc1
InChIKey: CWKVCRDYRJZYTO-VIKVFOODSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 0.51, HBA 6, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): N#Cc1c(F)cc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1F
InChIKey: UTEABGQWHZSYGR-WFASDCNBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 391.4, ALogP 1.86, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)c(C(F)(F)F)c1
InChIKey: LOSVSQIORWPERB-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.41, ALogP 2.6, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: YAZDVRGMFINMOX-ZFWWWQNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.39, ALogP 2.12, HBA 5, HBD 1, PSA 72.26, QED 0.79
Compound (SMILES): NC(=O)c1ccccc1OCCc1ccc(F)c(C(=O)N2CCNCC2)c1
InChIKey: LDHQVBVDFHHHIU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.41, ALogP 1.59, HBA 4, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): NC(=O)c1ccccc1OCCc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
InChIKey: YDBRLTBTNWPQGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.55, ALogP 2.88, HBA 4, HBD 1, PSA 92.94, QED 0.7
Compound (SMILES): NC(=O)c1ccccc1OCCc1ccc(F)c(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1
InChIKey: MGRXLBMAFBOFSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 467.54, ALogP 3.02, HBA 4, HBD 1, PSA 92.94, QED 0.68
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cccc(CCOc3ccccc3C(N)=O)c2)CC1
InChIKey: ZEZFESFLOSRPCK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.58, ALogP 3.16, HBA 5, HBD 1, PSA 102.17, QED 0.49
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O
InChIKey: IBUYZQRVGDCNMM-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells by TRE-luciferase assay
Measurement: EC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 408.24, ALogP 4.66, HBA 6, HBD 3, PSA 95.86, QED 0.53
Compound (SMILES): CC(C)(C)c1cc(Oc2c(Cl)cc(Nc3c(O)c(=O)c3=O)cc2Cl)ccc1O
InChIKey: KNUFSZUGHNUFJW-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells by TRE-luciferase assay
Measurement: EC50 = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 422.26, ALogP 4.83, HBA 6, HBD 3, PSA 95.86, QED 0.52
Compound (SMILES): CN(CCCNCC(=O)Nc1ccc(Oc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIKey: JMMPDBXAOJMRDS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.54, ALogP 4.23, HBA 5, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): CN(CCCNCc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: SZVNDYPCCOKKBU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.54, ALogP 4.23, HBA 5, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)CC(C)(C)CN(C)Cc1ccc(C(=O)O)cc1
InChIKey: ANNSLYMBOUJPAG-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.62, ALogP 5.21, HBA 5, HBD 2, PSA 82.11, QED 0.36
Compound (SMILES): CN(CCN(C)Cc1ccc(C(=O)O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KLXRJMPRHQNWMF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.54, ALogP 4.18, HBA 5, HBD 2, PSA 82.11, QED 0.46
Compound (SMILES): OC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: CFTXJKKITUELKJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 340.45, ALogP 4.05, HBA 5, HBD 1, PSA 45.59, QED 0.78
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: MPIXODNJTUZDGF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 367.47, ALogP 3.79, HBA 5, HBD 1, PSA 68.45, QED 0.74
Compound (SMILES): O=C1CCCN1C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: UBVVZACYWWPTID-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.54, ALogP 4.68, HBA 5, HBD 0, PSA 45.67, QED 0.62
Compound (SMILES): O=C1OCCN1C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: MOWJCGXXGLULBX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.51, ALogP 4.51, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: UVZMEOGKJYOCNE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.5, ALogP 4.19, HBA 5, HBD 1, PSA 54.46, QED 0.72
Compound (SMILES): N#Cc1ccc([C@@H](c2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIKey: SGRBZPZPWNVVPZ-INIZCTEOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 434.28, ALogP 2.13, HBA 7, HBD 1, PSA 123.89, QED 0.66
Compound (SMILES): Oc1cccc(C(c2cccc(O)c2)n2cncn2)c1
InChIKey: JDFNVSHSQREWPL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 2457 nM (pChEMBL 5.610000133514404)
Descriptors: MW 267.29, ALogP 2.33, HBA 5, HBD 2, PSA 71.17, QED 0.76
Compound (SMILES): Oc1ccc(C(c2ccc(O)cc2)n2cncn2)cc1
InChIKey: AGSUQRPIHMSTHE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 267.29, ALogP 2.33, HBA 5, HBD 2, PSA 71.17, QED 0.76
Compound (SMILES): Oc1ccc(C(c2ccc(O)c(Br)c2)n2cncn2)cc1Br
InChIKey: ZRCUDRUAGLSNHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.08, ALogP 3.85, HBA 5, HBD 2, PSA 71.17, QED 0.67
Compound (SMILES): COc1ccc(C(c2ccc(OC)c(O)c2)n2cncn2)cc1O
InChIKey: VNPBMNVOYOBQLB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 327.34, ALogP 2.34, HBA 7, HBD 2, PSA 89.63, QED 0.75
Compound (SMILES): COc1cc(C(c2ccc(O)c(OC)c2)n2cncn2)ccc1O
InChIKey: COEBLOLVVKRFEF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 327.34, ALogP 2.34, HBA 7, HBD 2, PSA 89.63, QED 0.75
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: WYJIXJFPLGPWKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 340.35, ALogP 2.3, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): Cc1cccc(CN2CC(C(=O)NCc3ccc(F)cc3)=C(O)C2=O)c1
InChIKey: VBABKYLQRJYLCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 354.38, ALogP 2.6, HBA 3, HBD 2, PSA 69.64, QED 0.87
Compound (SMILES): COc1ccccc1CCN1CC(C(=O)NCc2ccc(F)cc2)=C(O)C1=O
InChIKey: CBTMLQQUKGUWIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.41, ALogP 2.35, HBA 4, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: MJWCTZOPPOKAEA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.72, ALogP 5.89, HBA 6, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: PJXICYNYHPSYNS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 528.7, ALogP 5.76, HBA 6, HBD 2, PSA 101.57, QED 0.31
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N(C)Cc2ccccc2)cc1
InChIKey: JDGFJUYAUVWFQX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 542.72, ALogP 6.1, HBA 6, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)Nc2nccs2)cc1
InChIKey: FZUTXAXDNREPQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 521.69, ALogP 5.54, HBA 8, HBD 2, PSA 114.46, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)nc1
InChIKey: OYOBNUUJHHOJMH-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 356.41, ALogP 0.97, HBA 6, HBD 1, PSA 96.05, QED 0.86
Compound (SMILES): N#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1
InChIKey: GNEGIQBBJHDFFN-YJBOKZPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human plasma DPP4
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.42, ALogP 1.58, HBA 5, HBD 1, PSA 83.16, QED 0.89
Compound (SMILES): CC(Oc1ccccc1)C(=O)N1CCN(C(=O)c2cc(CCOc3ccccc3C(N)=O)ccc2F)CC1
InChIKey: POTBWJOPLKRPJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 519.57, ALogP 3.3, HBA 5, HBD 1, PSA 102.17, QED 0.47
Compound (SMILES): NC(=O)c1cc(F)ccc1OCc1ccc(F)c(C(=O)N2CCNCC2)c1
InChIKey: DVUDJUWSKVOVGY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.38, ALogP 1.69, HBA 4, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): NC(=O)c1cc(F)c(F)cc1OCc1ccc(F)c(C(=O)N2CCNCC2)c1
InChIKey: HUFRTUVZAZAWOZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.37, ALogP 1.83, HBA 4, HBD 2, PSA 84.66, QED 0.81
Compound (SMILES): NC(=O)c1ccc(F)cc1OCc1ccc(F)c(C(=O)N2CCNCC2)c1
InChIKey: QDZJTTSVJSHBKF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.38, ALogP 1.69, HBA 4, HBD 2, PSA 84.66, QED 0.83
Compound (SMILES): CC(N)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: NLZCKFMZIFZCKV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 204.23, ALogP 0.68, HBA 3, HBD 3, PSA 97.79, QED 0.67
Compound (SMILES): O=C(CN1CCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: YAGWGHUBZRLUNH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.52, ALogP 3.93, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): O=C(CN1CCCN(Cc2ccc(C(=O)O)cc2)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AVYZKZHEJDTTDY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 459.55, ALogP 4.32, HBA 5, HBD 2, PSA 82.11, QED 0.52
Compound (SMILES): O=C(CN1CC2CC1CN2Cc1ccc(C(=O)O)cc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VIYGBZAOAVYCRL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.53, ALogP 4.07, HBA 5, HBD 2, PSA 82.11, QED 0.53
Compound (SMILES): CC(=O)OCC(=O)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: GACNDIIZOZQWCU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.54, ALogP 3.73, HBA 7, HBD 1, PSA 80.76, QED 0.57
Compound (SMILES): O=C(CO)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: IJHSPFFWIXGDBB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.5, ALogP 3.16, HBA 6, HBD 2, PSA 74.69, QED 0.67
Compound (SMILES): O=C(O)C1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1
InChIKey: BUZBVOKDNAZIIM-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant leukotriene A4 hydrolase by enzyme immunoassay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 368.46, ALogP 4.39, HBA 5, HBD 1, PSA 62.66, QED 0.72
Compound (SMILES): N#Cc1ccc(C(c2ccc(O)cc2)n2cncn2)cc1
InChIKey: NKXSBAFDEKETDR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 276.3, ALogP 2.49, HBA 5, HBD 1, PSA 74.73, QED 0.8
Compound (SMILES): N#Cc1ccc(C(c2ccc(O)c(Cl)c2)n2cncn2)cc1
InChIKey: YQYHCSFGZBCBHL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 310.74, ALogP 3.15, HBA 5, HBD 1, PSA 74.73, QED 0.81
Compound (SMILES): N#Cc1ccc(C(c2ccc(O)c(Br)c2)n2cncn2)cc1
InChIKey: FCWRPKMHVLOWPB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 355.2, ALogP 3.26, HBA 5, HBD 1, PSA 74.73, QED 0.78
Compound (SMILES): N#Cc1ccc([C@H](c2ccc(O)c(Br)c2)n2cncn2)cc1
InChIKey: FCWRPKMHVLOWPB-MRXNPFEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 355.2, ALogP 3.26, HBA 5, HBD 1, PSA 74.73, QED 0.78
Compound (SMILES): N#Cc1ccc([C@@H](c2ccc(O)c(Br)c2)n2cncn2)cc1
InChIKey: FCWRPKMHVLOWPB-INIZCTEOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 355.2, ALogP 3.26, HBA 5, HBD 1, PSA 74.73, QED 0.78
Compound (SMILES): Cl.N#Cc1ccc([C@@H]2CCCc3cncn32)cc1
InChIKey: UKCVAQGKEOJTSR-UQKRIMTDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human JEG3 cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1=C(O)C(=O)N(CCCc2ccccc2)C1
InChIKey: WLYLALVBPQTHGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.41, ALogP 2.73, HBA 3, HBD 2, PSA 69.64, QED 0.79
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1=C(O)C(=O)N(Cc2ccccn2)C1
InChIKey: FNUPPEQQWCCTQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 341.34, ALogP 1.69, HBA 4, HBD 2, PSA 82.53, QED 0.87
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1=C(O)C(=O)N(CCN2CCCCC2)C1
InChIKey: RGMNZAYFDBBBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.42, ALogP 1.58, HBA 4, HBD 2, PSA 72.88, QED 0.81
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)NCc2ccc(F)cc2)C1c1ccccc1
InChIKey: UYCSYTRZTJNYPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.35, ALogP 2.47, HBA 3, HBD 2, PSA 69.64, QED 0.9
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1=C(O)C(=O)N(CCN2CCOCC2)C1C(=O)NCc1ccc(F)cc1
InChIKey: NDAOVZXSFPBEQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.53, ALogP 1.25, HBA 6, HBD 3, PSA 111.21, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)N2CCN(/C(=N/C#N)Nc3ccccc3C)CC2c2ccccc2)cc1OC
InChIKey: GOISQWDXGVUEHP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.59, ALogP 4.85, HBA 5, HBD 2, PSA 102.22, QED 0.3
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: SCWHRLVRDTZVDK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 472.98, ALogP 5.49, HBA 3, HBD 2, PSA 83.76, QED 0.3
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)N(C)c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: ZANVIIPRISIRTL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 487.01, ALogP 5.51, HBA 3, HBD 1, PSA 74.97, QED 0.3
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: PYCOWBKIEGQYCZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 494.02, ALogP 4.65, HBA 4, HBD 1, PSA 88.8, QED 0.32
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCC2)cc1
InChIKey: JAVKHUMSFXERNK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 492.66, ALogP 5.06, HBA 6, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCCCC2)cc1
InChIKey: PQLJODPWSGTUJB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 506.69, ALogP 5.45, HBA 6, HBD 1, PSA 92.78, QED 0.46
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)N2CCOCC2)cc1
InChIKey: CJPBBWUYRIIFRL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.66, ALogP 4.3, HBA 7, HBD 1, PSA 102.01, QED 0.51
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(CC(C)C)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: MYHRFHSHVSCQGV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.65, ALogP 5.25, HBA 5, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)c2coc3ccccc23)cn1
InChIKey: GHQAGPBPLINQPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 345.36, ALogP 4.58, HBA 5, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)c2csc3ccccc23)cn1
InChIKey: QTMUTTDNEMRNJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.43, ALogP 5.04, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)c2cc3ccccc3[nH]2)cn1
InChIKey: OPUPDKNBTJWYDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 344.37, ALogP 4.31, HBA 4, HBD 2, PSA 79.9, QED 0.58
Compound (SMILES): Cc1ncccc1Oc1ccc(NC(=O)c2c[nH]c3ccccc23)cn1
InChIKey: ZCPITANIUMVYBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine at human cloned 5HT2C receptor expressed in CHOK1 cell
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 344.37, ALogP 4.31, HBA 4, HBD 2, PSA 79.9, QED 0.58