lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2ccccc2)(C2CC2)N1
InChIKey: GRVLSUPSKVOUTB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 322.8, ALogP 4.13, HBA 1, HBD 2, PSA 41.13, QED 0.76
Compound (SMILES): Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1NC(=O)c1ccc(Cl)cc1Cl
InChIKey: VGXYUVUEDMWZET-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 490.39, ALogP 6.56, HBA 3, HBD 1, PSA 54.34, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2cccc(OCc3ccc4ccccc4n3)c2)cc1
InChIKey: RQFQHHZDINZMGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for inhibitory activity against 5-Lipoxygenase in rat polymorphonuclear leukocytes[PMNS]
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.5, ALogP 4.24, HBA 5, HBD 1, PSA 85.36, QED 0.49
Compound (SMILES): N#CCC(c1cccc(Cl)c1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: OHFLESATPONDTK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 1 mM PO4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.75, ALogP 2.94, HBA 5, HBD 3, PSA 111.61, QED 0.69
Compound (SMILES): CCOCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O
InChIKey: LNEPZLRCYLNOIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 316.4, ALogP 2.3, HBA 4, HBD 1, PSA 64.09, QED 0.89
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(Br)cc32)N1
InChIKey: NRCRPMWQEXUKIW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-6 - 10E-7
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.11, ALogP 1.27, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): COc1ccc(Cl)c2c1CCCC21NC(=O)NC1=O
InChIKey: ILTXPJXKJWNDQL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.71, ALogP 1.72, HBA 3, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): COc1ccc2c(c1)CCCC21NC(=O)NC1=O
InChIKey: ZMFQWIPCIBDUFU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibitory activity towards partially purified calf lens aldose reductase; value ranges from 10E-4- 10E-5
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.07, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: UEYLTDPPLIJKCQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 435.49, ALogP 5.28, HBA 3, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(CN(CCO)CCO)c3)nc12
InChIKey: JBMXJVZBMPLBPN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity towards human poly(ADP-ribose) polymerase-1 (PARP-1)
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 354.41, ALogP 1.12, HBA 5, HBD 4, PSA 115.47, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ccccn2)(C2CC2)N1
InChIKey: VQWNFBGVGJSEIS-GOSISDBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.78, ALogP 3.53, HBA 2, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): N#Cc1ccccc1C#CC1(C2CC2)NC(=O)Nc2ccc(Cl)cc21
InChIKey: FMYUTKMVQXUAHS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 347.8, ALogP 4, HBA 2, HBD 2, PSA 64.92, QED 0.77
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2ccccc2[N+](=O)[O-])(C2CC2)N1
InChIKey: BXKCPLKQZJHTRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 367.79, ALogP 4.04, HBA 3, HBD 2, PSA 84.27, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2cc([N+](=O)[O-])ccn2)(C2CC2)N1
InChIKey: IUMRWWXZUDQGOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.78, ALogP 3.44, HBA 4, HBD 2, PSA 97.16, QED 0.48
Compound (SMILES): Nc1nc(O)c2[nH]cc([C@@H](CC(=O)O)c3cccc(Cl)c3)c2n1
InChIKey: YDWZQOZLILLLMU-VIFPVBQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.75, ALogP 2.51, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): O=C(CCc1ccncc1)C(Nc1ccc(Cl)cc1Cl)c1ccccc1C(F)(F)F
InChIKey: ULNBOFJNTFYDBA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 1002 nM (pChEMBL 6)
Descriptors: MW 453.29, ALogP 6.76, HBA 3, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): Cc1cc(F)ccc1C(Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
InChIKey: MOFJKCQTXASYEE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 417.31, ALogP 6.19, HBA 3, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): COc1ccc2c(c1)CCC21NC(=O)NC1=O
InChIKey: DYOXBLFAQZEZNZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 0.68, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): O=C1NC(=O)C2(CCOc3ccc(Cl)cc32)N1
InChIKey: YLDDSILEQGVNSB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 252.66, ALogP 1.16, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccccc3)nc12
InChIKey: OBBJGEVEIULNEO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibition against human full length PARP protein
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): Cc1ccc(C)c(C(=O)Nc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)c1
InChIKey: XKQPFXGJKICVEM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.97, ALogP 6.22, HBA 3, HBD 1, PSA 54.34, QED 0.39
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1Br
InChIKey: SGVWNMMGLKDJDW-JJWCWNFPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.4, ALogP 4.34, HBA 3, HBD 2, PSA 83.47, QED 0.43
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2ccco2)(C2CC2)N1
InChIKey: XRWCMYGWXHGDLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 312.76, ALogP 3.73, HBA 2, HBD 2, PSA 54.27, QED 0.79
Compound (SMILES): CCCCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: GUVYZLBCTXJCBM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 347.5, ALogP 3.54, HBA 3, HBD 2, PSA 53.6, QED 0.64
Compound (SMILES): CCC(O)c1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)s1
InChIKey: JWLUWRQTSIPJQS-JJZURMAISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 510.7, ALogP 5.8, HBA 6, HBD 3, PSA 91.68, QED 0.3
Compound (SMILES): O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1
InChIKey: GASRJYBPBZZTBO-IIDMSEBBSA-N
Target: Synaptojanin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15056
Assay: Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cells assessed as reduction in 5'-phosphatase activity incubated for 8 mins using fluorescently-labeled PI(3,4)P2 probe and Tapp1 PH-domain as detector protein by fluorescence polarization competitive assay
Measurement: IC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 478.36, ALogP 0.45, HBA 12, HBD 8, PSA 231.51, QED 0.22
Compound (SMILES): Cc1ccc(NC(C(=O)CCc2ccncc2)c2ccccc2Br)c(Cl)c1
InChIKey: XAXSLDGZQYGHOZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity of compound towards human Corticotropin releasing factor receptor 1
Measurement: Ki = 1035 nM (pChEMBL 5.989999771118164)
Descriptors: MW 443.77, ALogP 6.16, HBA 3, HBD 1, PSA 41.99, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(CCN1CCN(c3ccc(F)cc3)CC1)OCC2
InChIKey: PAHAVOZGHBZJNZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity of [3H]SCH-23,390 towards Dopamine receptor D1 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 400.49, ALogP 3.67, HBA 5, HBD 0, PSA 34.17, QED 0.74
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-QFIPXVFZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity of [3H]SCH-23,390 towards Dopamine receptor D1 in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): O=C1NC(=O)C2(CCCc3[nH]ccc32)N1
InChIKey: DXUMOMAOBSADSH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.22, ALogP 0.39, HBA 2, HBD 3, PSA 73.99, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C1(CC2)NC(=O)NC1=O
InChIKey: YNYCZKURJIXZRV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 0.68, HBA 3, HBD 2, PSA 67.43, QED 0.7
Compound (SMILES): O=C1NC(=O)C2(CCc3ccc(F)cc32)N1
InChIKey: QSTNNHHLZRQFIO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of partially purified calf lens aldose reductase; value ranges from 10E-4 to 10e-5 M
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 220.2, ALogP 0.81, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): Cc1cc2c(n1C)CCCC21NC(=O)NC1=O
InChIKey: MWHRMRGWEGREOL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 233.27, ALogP 0.7, HBA 3, HBD 2, PSA 63.13, QED 0.65
Compound (SMILES): NC1=Nc2ccccc2-c2ccccc2N1
InChIKey: FHTRGAAKDVJYQG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.73, HBA 3, HBD 2, PSA 50.41, QED 0.7
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2cccs2)s1
InChIKey: WSSYVLXACJHPHA-FQMBLGGNSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 465.66, ALogP 5.37, HBA 5, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: APJPFVXOKVQGFK-RHMQENHLSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 467.63, ALogP 5.39, HBA 3, HBD 2, PSA 83.47, QED 0.34
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc(I)cc1
InChIKey: MRLQXZWDBXXKGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 382.27, ALogP 1.91, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): O=S(=O)(NCCN1CCCCC1)c1ccc(I)cc1
InChIKey: HTKDNKYTFZGEPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 394.28, ALogP 2.06, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccccc1
InChIKey: CQXOQBCTEPZRNB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.49, ALogP 4.26, HBA 3, HBD 2, PSA 53.6, QED 0.69
Compound (SMILES): CCC(C)NC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: LGKGBFUZONVBIA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.5, ALogP 3.54, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): O=S(=O)(NCCN1CCCCCC1)c1ccc(I)cc1
InChIKey: UNKJUFFJZYIDES-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 408.31, ALogP 2.45, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCC(C)C(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: MBTVQXIFCMWMJG-BDDFBLSPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 519.69, ALogP 5.85, HBA 5, HBD 3, PSA 104.31, QED 0.26
Compound (SMILES): CCC(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: DPECAGOZWVVRQT-UMFSSWHCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Apparent inhibition constant against recombinant HIV-1 protease
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 491.63, ALogP 5.22, HBA 5, HBD 3, PSA 104.31, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)NCCN2CCCCC2)cc1I
InChIKey: PLBMNDIVMLDXQC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.3, ALogP 2.06, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N[C@@H]3[C@@H]4CC[C@@H](C4)[C@H]3C/C=C\CCCC(=O)O)cc2)cc1
InChIKey: SEIPOYUYMPTWEN-GYXFMLPCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 483.63, ALogP 5.26, HBA 4, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2ccccc2)s1
InChIKey: FIAXLKPDNOICBV-BWBSXBABSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 459.63, ALogP 5.31, HBA 4, HBD 2, PSA 83.47, QED 0.37
Compound (SMILES): Cc1nc2c(O)[nH]c(N)nc-2c1Cc1ccccc1
InChIKey: ZVKVZMWWGRSWNK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using 2-amino-6-mercapto-7-methyl purine ribonucleoside (MESG) as substrate.
Measurement: Ki = 67501 nM (pChEMBL 4.170000076293945)
Descriptors: MW 254.29, ALogP 2.1, HBA 4, HBD 3, PSA 87.82, QED 0.65
Compound (SMILES): NC1=Nc2ccccc2CN1c1ccccc1
InChIKey: AAKLRBVEVQENTE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 223.28, ALogP 2.65, HBA 3, HBD 1, PSA 41.62, QED 0.81
Compound (SMILES): Cc1ccccc1C(Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
InChIKey: HUFVNPMCGTUYCW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.32, ALogP 6.05, HBA 3, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CC(C)NC(=O)N(C1CCCCCCC1)C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: KKDALAZYEILFRD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Compound was evaluated for its inverse agonist activity against 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.64, ALogP 5.59, HBA 3, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CC(C)CNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: BCUAVAUKFQIGNE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.5, ALogP 3.4, HBA 3, HBD 2, PSA 53.6, QED 0.67
Compound (SMILES): O=c1ccocc1O
InChIKey: VEYIMQVTPXPUHA-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 112.08, ALogP 0.35, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CCN2CCCCCC2)cc1I
InChIKey: JFVJDYXLZPLANG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 452.36, ALogP 2.8, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)c1c(C(=O)ON2C(=O)CCC2=O)cccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)O
InChIKey: IVWCINIISIMQBR-IPQUOSPJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Compound was tested for inhibitory activity towards XIAP BIR3 protein
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1272.34
Compound (SMILES): CN(CCN1CCCCCC1)S(=O)(=O)c1ccc(I)cc1
InChIKey: HPEGOGUFFZNDIL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 422.33, ALogP 2.79, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1C
InChIKey: KCVCZNALVNWOCE-QDSKXPNFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 467.61, ALogP 3.84, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2
InChIKey: PRQICMQRAXJOCP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to dopamine transporter of cynomolgus monkey striatum
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 279.77, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(F)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: WUSMUBXGTIYNCE-WTNAPCKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 457.55, ALogP 3.36, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: FEBJVBOYUNFEAD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 455.95, ALogP 5.91, HBA 3, HBD 1, PSA 54.34, QED 0.42
Compound (SMILES): O=C(O)CNC(=O)C1(CS)Cc2ccccc2C1
InChIKey: HDKKQNZDMWKFME-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Compound was evaluated for inhibition of recombinant human neprilysin(NEP).
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 265.33, ALogP 0.9, HBA 3, HBD 3, PSA 66.4, QED 0.71
Compound (SMILES): O=C(O)CNC(=O)/C(=C\c1ccccc1)CS
InChIKey: IUNNFKOTRMKCLB-POHAHGRESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Compound was evaluated for inhibition of recombinant human neprilysin(NEP).
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 251.31, ALogP 1.2, HBA 3, HBD 3, PSA 66.4, QED 0.54
Compound (SMILES): Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: ZKTSRBGPYOEYPS-OIBXWCBGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 453.58, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1cccc(Cl)c1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: IYAKGTQGDHUISZ-WTNAPCKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 474, ALogP 3.87, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): Cc1cccc(C)c1C(Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
InChIKey: WJRMFBQARDTXOP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.35, ALogP 6.36, HBA 3, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): CCc1ccccc1C(Nc1ccc(Cl)cc1Cl)C(=O)CCc1ccncc1
InChIKey: OJWXKYOAQVCOLF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 413.35, ALogP 6.31, HBA 3, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): COc1ccc(C(=O)C(Nc2ccc(C)cc2Cl)c2ccccc2Br)cc1O
InChIKey: LKIMBIKDLMYJGK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human corticotropin releasing factor (h-CRF1) receptor
Measurement: Ki = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 460.76, ALogP 6.16, HBA 4, HBD 2, PSA 58.56, QED 0.43
Compound (SMILES): Nc1cccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)c1
InChIKey: CALTUROEFHQVRN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Compound was evaluated in vitro inhibitory activity against histamine H2 receptor in isolated Guinea pig right atria.
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 382.51, ALogP 3.85, HBA 4, HBD 3, PSA 79.62, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(Cl)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: ATHLMNGFZTVPSA-WTNAPCKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 474, ALogP 3.87, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(C(F)(F)F)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
InChIKey: CAZNRDJXNQISBA-WTNAPCKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 507.55, ALogP 4.24, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: QFNMNVRXAFCDRT-NFAWPUSQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 521.6, ALogP 6.27, HBA 3, HBD 2, PSA 83.47, QED 0.29
Compound (SMILES): CCCCc1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)s1
InChIKey: FTGKBDGHVLTNIC-STXQHDJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 508.73, ALogP 6.7, HBA 5, HBD 2, PSA 71.45, QED 0.29
Compound (SMILES): COc1ccc(-c2cc3ccc(S(=O)(=O)N[C@@H]4[C@@H]5CC[C@@H](C5)[C@H]4C/C=C\CCCC(=O)O)cc3[nH]2)cc1
InChIKey: JOIHUHXRCVSVCG-RQOBNJGISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.67, ALogP 5.74, HBA 4, HBD 3, PSA 108.49, QED 0.22
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2cc(-c3ccc(O)cc3)[nH]c2c1
InChIKey: UYAJUOTZJVANSS-SYOWSJEMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 508.64, ALogP 5.43, HBA 4, HBD 4, PSA 119.49, QED 0.21
Compound (SMILES): Cc1ccccc1CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: HQGDKMFOWKNNOV-OIBXWCBGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.58, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CN1N=C(N)c2cn(C3O[C@H](CO)[C@H]4O[C@H]34)c3ncnc1c23
InChIKey: XBOPUDPVRIGBOA-QYVIEDLDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was tested in cells acutely infected with HIV-1 Reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.29, ALogP -0.84, HBA 9, HBD 2, PSA 114.32, QED 0.69
Compound (SMILES): CN1N=C(N)c2cn(C3C[C@@H](O)[C@@H](CO)O3)c3ncnc1c23
InChIKey: FYZGMDXHIUQQBK-ZAZKALAHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was tested in cells acutely infected with HIV-1 RT (reverse transcriptase)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.31, ALogP -0.86, HBA 9, HBD 3, PSA 122.02, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccc(O)cc2)N=CC(C2c3ccccc3C[C@H]2O)=C1O
InChIKey: VICJXAHVAOTBIY-IUWXNETQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 584.71, ALogP 5.16, HBA 7, HBD 5, PSA 131.61, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C1(CC2)NC(=O)NC1=O
InChIKey: OQTPNUDWDGWHBO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase; value ranges from 10E-5 to 10E-6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.26, ALogP 0.68, HBA 4, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C1NC(=O)C2(CCSc3c(Cl)cc(Cl)cc32)N1
InChIKey: LTLGHSPLGIWALR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of partially purified calf lens aldose reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 303.17, ALogP 2.52, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: CMMPYSSGZCXFRL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Compound was evaluated in vitro inhibitory activity against histamine H2 receptor in isolated Guinea pig right atria.
Measurement: Kd = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 412.49, ALogP 4.17, HBA 5, HBD 2, PSA 96.74, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1P(=O)([O-])CP(=O)([O-])OP1(=O)[O-].[K+].[K+].[K+]
InChIKey: YIPGLFPRVIIECR-FLZBTYJPSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of Squalene Synthase
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 440.35, ALogP 5.75, HBA 4, HBD 3, PSA 121.13, QED 0.32
Compound (SMILES): CC1(C)CCC=[N+]1[O-]
InChIKey: VCUVETGKTILCLC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 113.16, ALogP 1.14, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): O=S(=O)(NCCN1CCCCCC1)c1ccc(Br)cc1
InChIKey: QPTGEIOPZBOBOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 361.31, ALogP 2.6, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): COc1cc(NC(=O)c2cc(F)ccc2C)ccc1C(=O)N1Cc2cccn2Cc2ccccc21
InChIKey: MICKBPFHYUHRMN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from vasopressin receptor (V1a) from human platelet membranes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.52, ALogP 5.41, HBA 4, HBD 1, PSA 63.57, QED 0.44
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: NKFFKDVJGSLYGD-QIXBOIAMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 453.6, ALogP 5.25, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: QTPDOBNDVXWFTR-KPALQMBUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 469.6, ALogP 5.37, HBA 4, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(CCCc1ccccc1)CCCc1ccccc1
InChIKey: TXVFAGMTJMJDMF-OYUWMTPXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.61, ALogP 4.03, HBA 4, HBD 3, PSA 101.65, QED 0.44
Compound (SMILES): N=C(N)c1ccc(OCC[C@@H]2CCCCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cc1
InChIKey: AIKZCPCLXWGIAG-RBBKRZOGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 458.6, ALogP 3.13, HBA 5, HBD 4, PSA 128.74, QED 0.3
Compound (SMILES): CCc1ccc2ccn(CCN3CCCN(C)CC3)c2c1
InChIKey: IWPHDFRPQPDRDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 285.44, ALogP 2.84, HBA 3, HBD 0, PSA 11.41, QED 0.86
Compound (SMILES): Cc1ccc2ccn(CCN3CCCN(C)CC3)c2c1
InChIKey: FWZKZEDBNXYXSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 271.41, ALogP 2.59, HBA 3, HBD 0, PSA 11.41, QED 0.85
Compound (SMILES): C#Cc1ccc2ccn(CCN3CCCN(C)CC3)c2c1
InChIKey: XSSYXISOJTXSCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 281.4, ALogP 2.26, HBA 3, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: ABGGBXIEVBJCCD-DUMHOLGYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 467.59, ALogP 5.48, HBA 4, HBD 2, PSA 96.61, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GWDZZXJMLFGJSL-JVEHJONSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 496.63, ALogP 4.83, HBA 4, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: XDIFOHRAOIONRK-JVEHJONSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 496.63, ALogP 4.83, HBA 4, HBD 3, PSA 112.57, QED 0.3
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(CCc2ccccc2)cc1
InChIKey: FHOUASPQBXBFSU-CWORAHIDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 481.66, ALogP 5.37, HBA 3, HBD 2, PSA 83.47, QED 0.32
Compound (SMILES): CC(C)Cc1ccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: XZCOTKRLQZVHTR-NYMACZPPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 495.66, ALogP 4.42, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: BRIYUCWUDACJRB-SNQAVKKZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 481.62, ALogP 6, HBA 5, HBD 2, PSA 108.19, QED 0.23
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(CC3OC(C(=O)O)C(O)C(O)C3O)cc2)C(C)(C)CCC1
InChIKey: ATZAQCPGJKBUFC-PPBWNBFDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity for retinoic acid receptor RAR alpha
Measurement: Ki > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 565.71, ALogP 4.63, HBA 6, HBD 5, PSA 136.32, QED 0.22
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: MMKZDDDDODERSJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of 0.5 nM [3H]nisoxetine binding to Norepinephrine transporter
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NPJIOCBFOAHEDO-AVWFULIKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro binding affinity at somatostatin 2 receptor in transfected HEK 293 cell using [125 I]Tyr11-SRIF-14 as radioligand
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 808.98, ALogP 1.97, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1cccnc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: JQNXWTCSTCOKPS-DDKACPBQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 670.76, ALogP 4.98, HBA 6, HBD 3, PSA 126.49, QED 0.14
Compound (SMILES): O=C1NS(=O)(=O)c2ccccc21
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 183.19, ALogP 0.12, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC(Cc1ccccc1)Cc1ccccc1
InChIKey: QSJHZDKKICVMRR-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.5, ALogP 2.47, HBA 4, HBD 3, PSA 101.65, QED 0.62
Compound (SMILES): C=Cc1ccc2ccn(CCN3CCCN(C)CC3)c2c1
InChIKey: SWVGDUGMBSNJAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 283.42, ALogP 2.92, HBA 3, HBD 0, PSA 11.41, QED 0.85
Compound (SMILES): COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC
InChIKey: QIMGSZURBOTPMW-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was evaluated for its ability to inhibit the binding of [3H]-colchicine to tubulin in competitive binding assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 302.33, ALogP 2.75, HBA 5, HBD 0, PSA 53.99, QED 0.85
Compound (SMILES): N=C(N)N1CCC(OCCC2CCCCN2C(=O)[C@H](CC(=O)O)NC2CCCC2)CC1
InChIKey: FOTULSFTUPGWSA-NNBQYGFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 437.59, ALogP 1.51, HBA 5, HBD 4, PSA 131.98, QED 0.32
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(-c2nnnn2-c2ccccc2)cc1
InChIKey: GYYVPJXBGNUKSO-JVEHJONSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 521.64, ALogP 4.22, HBA 7, HBD 2, PSA 127.07, QED 0.29
Compound (SMILES): CC(C)Cc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: MAOGCCYMZYSJDX-NYMACZPPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 495.66, ALogP 4.42, HBA 4, HBD 4, PSA 107.53, QED 0.31
Compound (SMILES): Cc1cc(C)cc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: NNDUTDPDZHXRRE-QDSKXPNFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.61, ALogP 3.84, HBA 4, HBD 4, PSA 107.53, QED 0.38
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCC(C)C
InChIKey: HESMZQCHCXNOIK-QJPTWQEYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.33, ALogP 0.27, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCCCc1ccc(-c2ccccc2)cc1
InChIKey: WLWJACADVNSTQF-YTFSRNRJSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 408.5, ALogP 2.92, HBA 4, HBD 3, PSA 101.65, QED 0.58
Compound (SMILES): O=C(c1ccccc1F)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: VNFNKVCDZVVKEV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.56, ALogP 5.54, HBA 4, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccc4ccccc4c3)[C@@H]1C2
InChIKey: FLYMUCSGKQVJQN-ATSZSSFDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.57, ALogP 5.82, HBA 2, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CC[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: GLTBEVKCDJQDEE-FCGDIQPGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.45, ALogP 2.03, HBA 4, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): CC(C)C(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: KKMVXAAPKLBRBH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 401.55, ALogP 4.74, HBA 4, HBD 1, PSA 45.23, QED 0.8