lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2CNC(=O)c3ccccc32)=C1O)O[C@H]1CCOC1
InChIKey: FPYHAKNPKVBPDB-VCWUXMPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease was determined
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 595.7, ALogP 4.27, HBA 7, HBD 4, PSA 129.48, QED 0.28
Compound (SMILES): COc1ccccc1NCc1ccc2nc(N)nc(N)c2n1
InChIKey: FNROHCXZBLVVQP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): c1ccc(CNc2ncnc3ccncc23)cc1
InChIKey: XZPCYVKAGQFORE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCNCN2C1=O
InChIKey: WTETWKLTCVIOPR-PBKJTSCRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 756.91, ALogP 0.71, HBA 8, HBD 6, PSA 204.73, QED 0.21
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cc(Cl)ccc1Cl
InChIKey: MLHOJOGIBNGAAO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCNCN2C1=O
InChIKey: YFKASIKGYHDNJC-WCVBITMESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 744.94, ALogP 0.69, HBA 8, HBD 5, PSA 186.28, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2Cc1ccccc1
InChIKey: DVAFIFWOFNIVEV-VPMXTDFASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: BSHIEINVRLJMLH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccncc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccncc1)C(C)C
InChIKey: CUZXQOUGGHUQPO-DYFQPDDQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition activity against HIV-1 protease
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 660.77, ALogP 3.29, HBA 9, HBD 4, PSA 173.17, QED 0.17
Compound (SMILES): CC(C)(C)C(=O)OCn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: QHZHJSWWHXUNNZ-PXDATVDWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Human Protein kinase C alpha
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 659.65, ALogP 3.45, HBA 14, HBD 5, PSA 223.29, QED 0.13
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCNC(C)(C)C)c2c1C
InChIKey: DLNSNOYTEZNQIQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.4, ALogP 3.68, HBA 5, HBD 1, PSA 60.7, QED 0.65
Compound (SMILES): Nc1nc(N)c2nc(CNc3cc(Cl)ccc3Cl)ccc2n1
InChIKey: NIOYPZTZXRUMAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
InChIKey: ZLRJVNFLDHERMS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.61, ALogP 5.46, HBA 5, HBD 1, PSA 75.71, QED 0.22
Compound (SMILES): CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-MHTVFEQDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was determined (glutamate residue 2)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)CC(NCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: JUCCJJMYIFPLSB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 615.63, ALogP 4.92, HBA 5, HBD 1, PSA 72.96, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3cccc(Cl)c3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: UWEJDSOFIHYIOE-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 637.03, ALogP 5.66, HBA 5, HBD 1, PSA 78.95, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccccc3Cl)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: QNNXSANSVSPCPH-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 637.03, ALogP 5.66, HBA 5, HBD 1, PSA 78.95, QED 0.33
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: MERHBTZUAONODB-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 602.58, ALogP 5.01, HBA 5, HBD 1, PSA 78.95, QED 0.37
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)C(O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: UVYVLBIGDKGWPX-YCCXZQINSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: DRUGMATRIX: Melanocortin MC5 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1229.32
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(=O)C(F)(F)F
InChIKey: LSTDSHDWUMFIPV-DJLDLDEBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 310.27, ALogP 0.57, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): C=CCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: CPEQXRRROPTVGA-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 254.29, ALogP -0.2, HBA 4, HBD 3, PSA 101.65, QED 0.59
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1[N+](=O)[O-]
InChIKey: BCLGLBCJLIBAHF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 277.28, ALogP 1.76, HBA 4, HBD 2, PSA 97.26, QED 0.64
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1[N+](=O)[O-]
InChIKey: SROIYDKZUFKGRY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 403.18, ALogP 2.37, HBA 4, HBD 2, PSA 97.26, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1[N+](=O)[O-]
InChIKey: LHPBCJINZHPYNA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 277.28, ALogP 1.76, HBA 4, HBD 2, PSA 97.26, QED 0.64
Compound (SMILES): O=C(CN1Cc2c(cccc2C(F)(F)F)NS1(=O)=O)NO
InChIKey: ZNFGNVCQPGADEB-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.27, ALogP 0.68, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): CCCCCn1cnc2c(S)nc(N)nc21
InChIKey: GKBUGVWFLBNNPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.33, ALogP 1.89, HBA 6, HBD 2, PSA 69.62, QED 0.48
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCCNC(C)(C)C)c2c1C
InChIKey: RIYRHNUSSZPXRM-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.43, ALogP 4.07, HBA 5, HBD 1, PSA 60.7, QED 0.61
Compound (SMILES): CCOC(=O)c1oc2cccc(OCCCCCNC(C)(C)C)c2c1C
InChIKey: JGZDVTYUYRFWCS-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of candida N-myristoyltransferase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.48, ALogP 4.86, HBA 5, HBD 1, PSA 60.7, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)cc1
InChIKey: AUFOWYXFFKBIDT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 589.64, ALogP 4.51, HBA 6, HBD 2, PSA 104.81, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: PKEDOLFRCPUJCF-VTWZNFLZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 865.09, ALogP 2.59, HBA 10, HBD 9, PSA 275.41, QED 0.06
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: LGFLRHWJJKLPCC-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was tested for its inhibitory activity on Recombinant Human Dihydrofolate Reductase.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 439.43, ALogP 0.42, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: NZYUGDPIZKTBQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(CC(=O)C(C)(C)C)Cc1ccccc1)C(C)C
InChIKey: LHKGTFAWQWEQON-ZPACJLJISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 693.97, ALogP 5.7, HBA 6, HBD 5, PSA 153.28, QED 0.11
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)C[S+]([O-])C(C)(C)C)C(C)C
InChIKey: WPPWZLWANGOCSE-GUPXJQLASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 714.03, ALogP 5.24, HBA 6, HBD 5, PSA 159.27, QED 0.09
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3cccc(Cl)c3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: IVOCPWQPMWNGPI-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 568.14, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCc1cccs1
InChIKey: KVILLVKMWVCGRM-IUOOXIPFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 470.6, ALogP 3.03, HBA 9, HBD 3, PSA 114.19, QED 0.46
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: ASYMVCBDRFSMND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)N2CCN(CC2)C(=O)[C@H]2CCCCN2C1=O
InChIKey: FFIPKNOYSOECEH-HRHQHYIOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 780.97, ALogP 2.92, HBA 6, HBD 3, PSA 158.47, QED 0.35
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)c(Cl)c1
InChIKey: DIJUWZJIGDFPAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: ONOFLDOKBQQVPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](/N=C(\N)NC)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: HQAAQSQDHNEWPU-YBWCDFGXSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 312.37, ALogP -0.4, HBA 4, HBD 4, PSA 126.04, QED 0.39
Compound (SMILES): CN(C(=O)c1cccc(N=[N+]=[N-])c1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QQUZDSHJUKFNQK-VTWSTLNFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition constant for V1a receptor of rat liver membrane
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 1301.44
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](N=C(N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: MQDZBFBNWSKFQF-RIAUZDOBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 298.34, ALogP -0.66, HBA 4, HBD 4, PSA 140.03, QED 0.38
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](/N=C/N)[C@H]1NC(C)=O
InChIKey: UHUIIWFIVBGZEX-QJPTWQEYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.33, ALogP 0.06, HBA 4, HBD 3, PSA 114.01, QED 0.47
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccc(Cl)cc3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: WCLCDHLNMRQGSM-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 568.14, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NS(C)(=O)=O
InChIKey: OEZYEYXMBIPGKG-IVZWLZJFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP -0.56, HBA 5, HBD 3, PSA 118.72, QED 0.6
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: MBIDRNHTYNBDML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(CNCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: GEEALAPMSFLPLQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 601.6, ALogP 4.58, HBA 5, HBD 2, PSA 81.75, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](CS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: GBXFPXFTTZEIGT-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 650.65, ALogP 4.41, HBA 6, HBD 1, PSA 103.86, QED 0.37
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCc1ccccc1
InChIKey: CCBFWYRWDWBCOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase using guinea pig supernatant
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.44, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)Cc1ccccc1
InChIKey: DBHHGFYZYYREGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 347.41, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VQNBVFSWJQHISD-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Human Protein kinase C alpha
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-DYESRHJHSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Protein kinase C beta 1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: DCDVPUXSYIJFEH-IIBYNOLFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Human Protein kinase C alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.55, ALogP 3.51, HBA 10, HBD 6, PSA 199.56, QED 0.16
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: YAMIFIPZNRDIHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: CPUSLIQWJPPCAC-LVUDJFDHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 798.93, ALogP 3.34, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: IKTWAJYRQBBRIB-MAXLLQCASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 762.95, ALogP 3.1, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: XXMFNJNYWDVWMY-XZOVBKFISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin.
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 761.97, ALogP 3.06, HBA 9, HBD 7, PSA 222.32, QED 0.09
Compound (SMILES): O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1cccc(-c2ccccc2)c1
InChIKey: DIRSMSWHIVFUOZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 532.58, ALogP 5.15, HBA 5, HBD 1, PSA 75.71, QED 0.23
Compound (SMILES): CC(C)c1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1
InChIKey: RTFXJXUUFKHDPX-XDSPWSPCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.57, ALogP 2.35, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1F
InChIKey: YWYJHFQCWJKEAG-PDPLOHQNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 470.51, ALogP 1.68, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCc1ccccc1
InChIKey: AKRLDNUSUDYWEE-IZBVHTJASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 505.61, ALogP 6.1, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): COc1ccc2c(c1OC)C(=O)c1ccccc1C2=O
InChIKey: AMKRBKSZCGCEJK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)c2ccccc21
InChIKey: RZVHIXYEVGDQDX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain expressed in Escherichia coli
Measurement: IC50 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 208.22, ALogP 2.46, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): COc1ccc(CCCC(=O)N(C)O)cc1
InChIKey: MPHTYZOUZHIPMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 223.27, ALogP 1.87, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): O=C(CCCc1cccs1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: SLQOCBSEBZMZGE-RWSUSOHTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.6, ALogP 2, HBA 10, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CC(C(=O)N(O)CCc1ccccc1)c1cccc(OCc2ccccc2)c1
InChIKey: CNTDUNKOIYGMAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.47, ALogP 4.83, HBA 3, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: JCXGUOPPEAUVFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.76, ALogP 3.31, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: IKTWAJYRQBBRIB-QTCSXKEMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 762.95, ALogP 3.1, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: CPUSLIQWJPPCAC-YXKTVTGNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 798.93, ALogP 3.34, HBA 9, HBD 7, PSA 216.53, QED 0.09
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: ILEACBRDEQKZPX-IIBYNOLFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Human Protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.49, ALogP 3.75, HBA 9, HBD 6, PSA 182.49, QED 0.18
Compound (SMILES): Nc1nc(N)c2nc(CNc3c(Cl)cccc3Cl)ccc2n1
InChIKey: ZTWMSAMXGJCMLW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: LJNVNRGOILXPRJ-HKBLMNGLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 = 129.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 711.93, ALogP 0.94, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2C)cc1C
InChIKey: ANEWOVOUCFPRTN-XGFUBRKBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 450.54, ALogP 2.87, HBA 8, HBD 3, PSA 114.19, QED 0.55
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1cc(O)ccc1n3C
InChIKey: WSMYEMDZCLVLJH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit wild type expressed in recombinant baculovirus
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.56, ALogP 5.35, HBA 5, HBD 2, PSA 53.32, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccccc3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: PEIMIJSROKINQZ-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 602.58, ALogP 5.01, HBA 5, HBD 1, PSA 78.95, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: PEIMIJSROKINQZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 602.58, ALogP 5.01, HBA 5, HBD 1, PSA 78.95, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3c(Cl)cccc3Cl)CC2)c2ccccc21
InChIKey: KMZGWQBSAMFWQD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 602.58, ALogP 5.01, HBA 5, HBD 1, PSA 78.95, QED 0.37
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1CCCC[C@H]1C(=O)c1cccs1
InChIKey: KTJGALBVNCTAAQ-IMMHMDRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 538.67, ALogP 3.69, HBA 10, HBD 3, PSA 131.26, QED 0.39
Compound (SMILES): CCOC(=O)CCCN(O)C(=O)CCCc1ccccc1
InChIKey: BTQJWNYKTAAGQX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 293.36, ALogP 2.57, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: WIWLEFDYNDBBIF-JXMROGBWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 533.57, ALogP 4.43, HBA 6, HBD 1, PSA 88.6, QED 0.19
Compound (SMILES): CC(c1ccccc1)N(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: KIVFPBKYCHSFMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase using guinea pig supernatant
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.44, ALogP 4.79, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccc(N3CCCC3=O)cc2)cc1
InChIKey: LQMXUNHATCSENV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 615.67, ALogP 5.28, HBA 6, HBD 1, PSA 96.02, QED 0.19
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)NCCCCN4CCc5ccc(OS(=O)(=O)C(F)(F)F)cc5C4)cc3)cc2)o1
InChIKey: OXRRNHYMIXLDFY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.65, ALogP 5.51, HBA 8, HBD 1, PSA 114.63, QED 0.14
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)c1
InChIKey: OYCWFOLWJZRICL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 589.64, ALogP 4.51, HBA 6, HBD 2, PSA 104.81, QED 0.2
Compound (SMILES): CCn1c(=O)n([C@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21
InChIKey: RTCXPSZQJKHURF-HKBOAZHASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 375.52, ALogP 4.75, HBA 4, HBD 0, PSA 30.17, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3cc(Cl)cc(Cl)c3)CC2)c2ccccc21
InChIKey: ZBCUXUXOFUUEKE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 602.58, ALogP 5.01, HBA 5, HBD 1, PSA 78.95, QED 0.37
Compound (SMILES): CC(C)C[C@@]1(C2=C(O)[C@](Cc3ccccc3)(C[C@H](O)[C@@H](CC(=O)OC(C)(C)C)Cc3ccccc3)N=C2)N=CC([C@@H](Cc2ccccc2)C(N)=O)=C1O
InChIKey: QQZYXHURMDPGPP-OXZWYXOCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 719.92, ALogP 7.23, HBA 8, HBD 4, PSA 154.8, QED 0.11
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@@H](COCc3ccccc3)NCc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: PEIMIJSROKINQZ-HHHXNRCGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 602.58, ALogP 5.01, HBA 5, HBD 1, PSA 78.95, QED 0.37
Compound (SMILES): Cn1cc(C2=C(c3cccc(Oc4ccccc4)c3)C(=O)NC2=O)c2ccccc21
InChIKey: OZFYUTLSPUDXNO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 4.54, HBA 4, HBD 1, PSA 60.33, QED 0.52
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1
InChIKey: ASINOPIKMGWLQS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 588.69, ALogP 6.36, HBA 5, HBD 1, PSA 75.71, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2c3ccccc3C[C@H]2O)=C1O)O[C@H]1CCOC1
InChIKey: KJVZZFORYMMJSP-NITSMIEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 582.7, ALogP 4.44, HBA 7, HBD 4, PSA 120.61, QED 0.28
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCC1
InChIKey: KXYIEHRCZNUBSU-ZGCBHORLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the absence of GTP
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 490.61, ALogP 3.46, HBA 8, HBD 3, PSA 114.19, QED 0.48
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1ccccc1
InChIKey: KJKNJGBEURLBJC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 412.54, ALogP 6.92, HBA 3, HBD 2, PSA 58.95, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: NNMGGNROJQCPDV-ZRDIBKRKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 533.57, ALogP 4.43, HBA 6, HBD 1, PSA 88.6, QED 0.19
Compound (SMILES): CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCO
InChIKey: WXIDMVGKJBAEFP-OALUTQOASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonist activity against platelet activating factor (PAF) receptor in rabbit platelet membranes using [3H]C18-PAF as radioligand
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 510.61, ALogP 3.87, HBA 9, HBD 1, PSA 109.75, QED 0.45
Compound (SMILES): COc1ccccc1CNC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: HIKPFUFQBJEXME-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 563.72, ALogP 3.71, HBA 6, HBD 1, PSA 88.18, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C[C@H](COCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: ICAIEGHMXOMWIC-RUZDIDTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 588.6, ALogP 5.48, HBA 5, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): Oc1nnc2ccc3c(c2n1)=CCCC=3
InChIKey: STZIVELXXMZOFY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for inhibition of inducible Nitric oxide synthase in activated murine macrophages.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 199.21, ALogP 0.09, HBA 4, HBD 1, PSA 58.9, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2cn[nH]c2c1
InChIKey: ORZRMRUXSPNQQL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of NOS1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JBCLFWXMTIKCCB-VIFPVBQESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 222.24, ALogP -0.24, HBA 3, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: NQCRLEIXYKDVLE-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.36, ALogP 2.75, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cn1cc(C2=C(c3cccc(Br)c3)C(=O)NC2=O)c2ccccc21
InChIKey: KDOTZTCOVSLYKO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 381.23, ALogP 3.51, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1cc(C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)ccc1-c1ccccc1
InChIKey: JTAWXZPSQGLYQG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 546.61, ALogP 5.46, HBA 5, HBD 1, PSA 75.71, QED 0.22
Compound (SMILES): CCCCCC(=O)C(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC
InChIKey: SNSPVFCYLPZTRZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase (HL elastase) expressed as inhibitory constant
Measurement: Ki = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 392.58, ALogP 6.45, HBA 4, HBD 1, PSA 67.51, QED 0.35
Compound (SMILES): O=C(C=C(c1ccccc1)c1ccccc1)NCCCCc1cccnc1
InChIKey: NFALHGKQVCZJGC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 356.47, ALogP 4.65, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): Nc1ccc2c(Nc3cccc(Br)c3)ncnc2n1
InChIKey: FHXNETSSNWTSDM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): Brc1cccc(Nc2ncnc3ncccc23)c1
InChIKey: DMQAKAYWBRHCDT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 301.15, ALogP 3.53, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): c1ccc(CNc2ncnc3ncccc23)cc1
InChIKey: FVEXQJMRVAZNAH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(CCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: YEOXHNNQFZRYKV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 586.59, ALogP 5.42, HBA 4, HBD 1, PSA 69.72, QED 0.38
Compound (SMILES): Cc1ccccc1N1CCc2cnc3c(C)cccc3c21
InChIKey: NBTSONDYVWZUMZ-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: Ability to inhibit H+/K+ stimulated ATPase activity in lympholised gastric vesicles
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 274.37, ALogP 4.55, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Oc1nc2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
InChIKey: YREGMDIGXZOSIF-HBFSDRIKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.51, ALogP 4.88, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: UACCBGLNPJVHMU-SANMLTNESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 752.56, ALogP 6.69, HBA 5, HBD 1, PSA 96.02, QED 0.26