lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn([C@@H]2C[C@H](CO)[C@@H](O)C2)c(=O)[nH]c1=O
InChIKey: ZOZRLTAJWLEGLG-HLTSFMKQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase M184V mutant-mediated viral DNA synthesis in human HOS-313 cells expressing HSV thymidine kinase assessed as luciferase activity treated 3 hrs before infection measured after 48 hrs by luminescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 240.26, ALogP -0.85, HBA 5, HBD 3, PSA 95.32, QED 0.63
Compound (SMILES): C[C@H]1c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: HGMQRIBEHJQILA-MEDUHNTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 261.37, ALogP 3.9, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): COc1cc(CCN)cc(OC)c1OC
InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at cloned human 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand
Measurement: Ki = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 211.26, ALogP 1.21, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): CC(=O)NNc1ccccc1
InChIKey: UICBCXONCUFSOI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 150.18, ALogP 1.15, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN1CCc2ccc3c4c2[C@H]1Cc1cccc(c1-4)[C@@H]3O
InChIKey: HIYLSOSERAQOHL-KDOFPFPSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 263.34, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1ccncc1
InChIKey: OKLXZLLQLHWOGW-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2Cc1cccnc1
InChIKey: UPNGEDJHCUNSGY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 529.55, ALogP 4.58, HBA 8, HBD 0, PSA 93.22, QED 0.23
Compound (SMILES): CCOC(=O)n1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: IQUNXJBJPSVBOX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 508.53, ALogP 3.33, HBA 8, HBD 1, PSA 106.58, QED 0.43
Compound (SMILES): Cn1c2cccc(C(N)=O)c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21
InChIKey: RDMBCGVGRBUTKT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibitory activity against P-glycoprotein expressed in murine mammary carcinoma (EMT6/AR1.0 cell line) in single-dose potentiation assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 450.49, ALogP 2.86, HBA 6, HBD 1, PSA 80.28, QED 0.51
Compound (SMILES): CCN1C(=O)N(C2CCN(CC3CCCCCCC3)CC2)[C@@H]2CCCC[C@H]21
InChIKey: HZDNGCVLQFLWCJ-FGZHOGPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for the opioid receptor delta 1 binding affinity using membrane preparations from recombinant HEK293 cells with [3H]naltrindole radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.6, ALogP 4.88, HBA 2, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CCN(CC)C/C=C/c1nc(O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIKey: BPLTVYXMXOYIBK-DHZHZOJOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 484.43, ALogP 6.54, HBA 6, HBD 2, PSA 66.21, QED 0.31
Compound (SMILES): O=C1CCCN(c2ccccc2)N1
InChIKey: XHYBFCBDMIPDON-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against human whole blood, LTB4 5-lipoxygenase was evaluated
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 176.22, ALogP 1.32, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CC(Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against E233V mutant HIV-1 reverse transcriptase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): O=C(O)/C=C/c1ccc(O)c(O)c1
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA14 by stopped-flow CO2 hydration assay
Measurement: Ki = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 180.16, ALogP 1.2, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): CC(=O)NO
InChIKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 75.07, ALogP -0.49, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CO[C@@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CO[C@]1(C)c2cccc3c2-c2c1ccc1c2[C@@H](C3)N(C)CC1
InChIKey: JVZCJQBRRXZMQR-OXQOHEQNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 291.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: JRFZSUMZAUHNSL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 282.3, ALogP 3.48, HBA 4, HBD 0, PSA 48.67, QED 0.74
Compound (SMILES): O=C(O)/C=C/c1ccccc1
InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 148.16, ALogP 1.78, HBA 1, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): O=C(NCCO[N+](=O)[O-])c1cccnc1
InChIKey: LBHIOVVIQHSOQN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 211.18, ALogP 0.02, HBA 5, HBD 1, PSA 94.36, QED 0.42
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain membranes.
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
InChIKey: VFMMPHCGEFXGIP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 272.3, ALogP 4.61, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): C[C@H](Sc1nc(N)cc(Cl)n1)c1cc2ccoc2cn1
InChIKey: ATCRIOJPQXDFNY-ZETCQYMHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against E233V mutant HIV-1 reverse transcriptase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.78, ALogP 3.71, HBA 6, HBD 1, PSA 77.83, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-RCEFDBTISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to opioid receptor delta in P2 membrane preparation of rat brain
Measurement: Ki = 7.97 nM (pChEMBL 8.100000381469727)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
InChIKey: VBHKTXLEJZIDJF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.21, ALogP 1.28, HBA 6, HBD 4, PSA 115.06, QED 0.36
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: IENQPUVVSDIXCT-UTKZUKDTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of GGTase1 (unknown origin) expressed in mouse NIH-3T3 cells transfected with k-Ras4B assessed as decrease in geranylgeranylation of k-Ras4B after 24 hrs by chemoluminescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.59, ALogP 3.34, HBA 6, HBD 4, PSA 93.45, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: PKMVDYSKPDHRLR-KOSHJBKYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 465.62, ALogP 4.4, HBA 5, HBD 5, PSA 104.45, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(OCCn2ccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: CNHFDLPFXKHRKU-QFIPXVFZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.5, ALogP 3.86, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c(NCc2c[nH]cn2)cccc1-c1ccccc1)C(=O)O
InChIKey: UVIFZTCJDBHNKJ-FQEVSTJZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 406.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: LQNDTMZXYCNVNE-SANMLTNESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 470.57, ALogP 4.75, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2ccccn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: CXCXBXSZFZAHTG-MHZLTWQESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.57, ALogP 5.74, HBA 4, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(NCc2ccncc2)ccc1-c1ccccc1)C(=O)O
InChIKey: FTCZIJXHWDHTQT-QHCPKHFHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 417.51, ALogP 4.59, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: ODTFPKNIFYMEHP-VWLOTQADSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.55, ALogP 5.07, HBA 4, HBD 4, PSA 107.11, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2cc(NCc3c[nH]cn3)ccc2C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIKey: SUTIPWLBYIUOBW-QHCPKHFHSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.54, ALogP 4.53, HBA 4, HBD 4, PSA 107.11, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: IIPCWBJMJZVLOK-UZLBHIALSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.56, ALogP 3.25, HBA 5, HBD 5, PSA 104.45, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1ccccc1)C(=O)O
InChIKey: KZMSAVPDHMHSQO-NRFANRHFSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.43
Compound (SMILES): CC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1C[C@@H](N)CS
InChIKey: QHEJXFYXXWVDRL-CVEARBPZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 335.52, ALogP 2.1, HBA 4, HBD 2, PSA 49.57, QED 0.81
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2ccccc2)CCN1C[C@@H](N)CS
InChIKey: XNUGRKDPRCDTJX-SJORKVTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.52, ALogP 2.26, HBA 4, HBD 2, PSA 49.57, QED 0.75
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: BICXECMCJCNEDG-MOPGFXCFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.58, ALogP 3.41, HBA 4, HBD 2, PSA 49.57, QED 0.72
Compound (SMILES): N[C@@H](CS)CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCOC1CC1
InChIKey: GYHJYVOLUAYUGE-MOPGFXCFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.59, ALogP 2.79, HBA 5, HBD 2, PSA 58.8, QED 0.65
Compound (SMILES): COCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: GKTZPBPAMFCBNI-MSOLQXFVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1C[C@@H](N)CS
InChIKey: IWQXXMWFEZGUPJ-MSOLQXFVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.57, ALogP 2.88, HBA 4, HBD 2, PSA 49.57, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C[C@@H](N)CS)CC2)c1C
InChIKey: VWWKWHDMKOYXDR-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of [3H]FPP incorporation into Ha-Ras by Farnesyltransferase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.46, ALogP 1.32, HBA 4, HBD 2, PSA 49.57, QED 0.82
Compound (SMILES): N[C@@H](CS)CNc1cccc(Oc2cccc(C(=O)O)c2)c1
InChIKey: PTYARAMVADWAJN-GFCCVEGCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Geranylgeranyl transferase type I, an enzyme that recognizes CaaX sequences containing leucine as the terminal residue.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 318.4, ALogP 2.85, HBA 5, HBD 4, PSA 84.58, QED 0.59
Compound (SMILES): N[C@@H](CS)CNc1ccc(Oc2ccccc2)cc1
InChIKey: MWMQXYJKBYKXDF-GFCCVEGCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Geranylgeranyl transferase type I, an enzyme that recognizes CaaX sequences containing leucine as the terminal residue.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.39, ALogP 3.15, HBA 4, HBD 3, PSA 47.28, QED 0.71
Compound (SMILES): COC(=O)c1cccc(Oc2ccc(NC[C@@H](N)CS)cc2)c1
InChIKey: GDCNYLMHVAQGFE-CYBMUJFWSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of Geranylgeranyl transferase type I, an enzyme that recognizes CaaX sequences containing leucine as the terminal residue.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 332.43, ALogP 2.93, HBA 6, HBD 3, PSA 73.58, QED 0.54
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)NS(N)(=O)=O
InChIKey: FXAFQGFHRUKJAU-QIRCYJPOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of P21rap in human PC-3 prostate cancer cells
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.6, ALogP 5.06, HBA 4, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): CCOP(=O)(O)CC(=O)NOC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: KPEPKBRDQGGJSH-TUZVQDLTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of P21rap in human PC-3 prostate cancer cells
Measurement: IC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 455.58, ALogP 6.4, HBA 4, HBD 2, PSA 84.86, QED 0.12
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CONC(=O)CP(=O)(O)O
InChIKey: ZJVHZEHEHYNPCV-YKBIRWAZSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of P21rap in human PC-3 prostate cancer cells
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 427.52, ALogP 5.36, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): Cn1cncc1CN(CC(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1)Cc1ccccc1
InChIKey: HULVWMBWKCJTKV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.6, ALogP 4.79, HBA 5, HBD 0, PSA 65.16, QED 0.39
Compound (SMILES): Cn1cncc1CN[C@H](Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: BJWQPVDYERJHJK-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)C1=C(c2ccccc2C)CN(C(=O)N(Cc2ccccc2)Cc2cncs2)CC1)C(=O)O
InChIKey: SFSVYOSUWJRGTM-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 578.76, ALogP 5.06, HBA 6, HBD 2, PSA 102.84, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)C1=C(c2ccccc2C)CN(C(=O)CN(Cc2ccccc2)Cc2cncs2)CC1)C(=O)O
InChIKey: CEKADIOTDWYKGE-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibitory activity against farnesyl transferase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 592.79, ALogP 4.46, HBA 7, HBD 2, PSA 102.84, QED 0.3
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: IENQPUVVSDIXCT-UTKZUKDTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) expressed in mouse NIH-3T3 cells cells transfected with human H-Ras assessed as decrease in farnesylation of H-Ras after 24 hrs by chemoluminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.59, ALogP 3.34, HBA 6, HBD 4, PSA 93.45, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: PKMVDYSKPDHRLR-KOSHJBKYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of GGTase1 isolated from human Burkitt's lymphoma cells assessed as decrease in transfer of [3H]H]geranylgeranyl from [3H]geranylgeranyl PPi to H-Ras-CVLL
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.62, ALogP 4.4, HBA 5, HBD 5, PSA 104.45, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(OCCn2ccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: CNHFDLPFXKHRKU-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.5, ALogP 3.86, HBA 5, HBD 2, PSA 93.45, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)c1c(NCc2c[nH]cn2)cccc1-c1ccccc1)C(=O)O
InChIKey: UVIFZTCJDBHNKJ-FQEVSTJZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 406.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: LQNDTMZXYCNVNE-SANMLTNESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 4.75, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2ccccn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: CXCXBXSZFZAHTG-MHZLTWQESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 467.57, ALogP 5.74, HBA 4, HBD 3, PSA 91.32, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(NCc2ccncc2)ccc1-c1ccccc1)C(=O)O
InChIKey: FTCZIJXHWDHTQT-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 417.51, ALogP 4.59, HBA 4, HBD 3, PSA 91.32, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: ODTFPKNIFYMEHP-VWLOTQADSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 456.55, ALogP 5.07, HBA 4, HBD 4, PSA 107.11, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2cc(NCc3c[nH]cn3)ccc2C(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIKey: SUTIPWLBYIUOBW-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 434.54, ALogP 4.53, HBA 4, HBD 4, PSA 107.11, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: IIPCWBJMJZVLOK-UZLBHIALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human recombinant FTase using [3H]farnesyldiphosphate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 415.56, ALogP 3.25, HBA 5, HBD 5, PSA 104.45, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NCc2c[nH]cn2)cc1-c1ccccc1)C(=O)O
InChIKey: KZMSAVPDHMHSQO-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.43
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: BICXECMCJCNEDG-MOPGFXCFSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 385.58, ALogP 3.41, HBA 4, HBD 2, PSA 49.57, QED 0.72
Compound (SMILES): N[C@@H](CS)CN1CCN(C(=O)c2cccc3ccccc23)C[C@@H]1CCOC1CC1
InChIKey: GYHJYVOLUAYUGE-MOPGFXCFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of post-traslational processing of Ras protein in RAT1 cell line
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.59, ALogP 2.79, HBA 5, HBD 2, PSA 58.8, QED 0.65
Compound (SMILES): COCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: GKTZPBPAMFCBNI-MSOLQXFVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1C[C@@H](N)CS
InChIKey: IWQXXMWFEZGUPJ-MSOLQXFVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 363.57, ALogP 2.88, HBA 4, HBD 2, PSA 49.57, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)N2CCN(C[C@@H](N)CS)CC2)c1C
InChIKey: VWWKWHDMKOYXDR-CQSZACIVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Geranylgeranyl transferase type I
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.46, ALogP 1.32, HBA 4, HBD 2, PSA 49.57, QED 0.82
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)NS(N)(=O)=O
InChIKey: FXAFQGFHRUKJAU-QIRCYJPOSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of P21rap in human PC-3 prostate cancer cells
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 412.6, ALogP 5.06, HBA 4, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): CCOP(=O)(O)CC(=O)NOC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: KPEPKBRDQGGJSH-TUZVQDLTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of P21ras in human PC-3 prostate cancer cells by immunoprecipitation analysis
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 455.58, ALogP 6.4, HBA 4, HBD 2, PSA 84.86, QED 0.12
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CONC(=O)CP(=O)(O)O
InChIKey: ZJVHZEHEHYNPCV-YKBIRWAZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of P21ras in human PC-3 prostate cancer cells by immunoprecipitation analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 427.52, ALogP 5.36, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: IENQPUVVSDIXCT-UTKZUKDTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 429.59, ALogP 3.34, HBA 6, HBD 4, PSA 93.45, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: PKMVDYSKPDHRLR-KOSHJBKYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 465.62, ALogP 4.4, HBA 5, HBD 5, PSA 104.45, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: IIPCWBJMJZVLOK-UZLBHIALSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of [3H]GGPP incorporation into H-Ras-CVLL by Geranylgeranyl transferase type I
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.56, ALogP 3.25, HBA 5, HBD 5, PSA 104.45, QED 0.38
Compound (SMILES): CCCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: BICXECMCJCNEDG-MOPGFXCFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of post-traslational processing of Ras protein in RAT1 cell line
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.58, ALogP 3.41, HBA 4, HBD 2, PSA 49.57, QED 0.72
Compound (SMILES): COCC[C@H]1CN(C(=O)c2cccc3ccccc23)CCN1C[C@@H](N)CS
InChIKey: GKTZPBPAMFCBNI-MSOLQXFVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of post-traslational processing of Ras protein in RAT1 cell line
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.55, ALogP 2.26, HBA 5, HBD 2, PSA 58.8, QED 0.72
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COC(=O)NS(N)(=O)=O
InChIKey: FXAFQGFHRUKJAU-QIRCYJPOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of P21ras protein in human PC-3 prostate cancer cell line by proliferation analysis
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 412.6, ALogP 5.06, HBA 4, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): CCOP(=O)(O)CC(=O)NOC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: KPEPKBRDQGGJSH-TUZVQDLTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of P21ras protein in human PC-3 prostate cancer cell line by proliferation analysis
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 455.58, ALogP 6.4, HBA 4, HBD 2, PSA 84.86, QED 0.12
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CONC(=O)CP(=O)(O)O
InChIKey: ZJVHZEHEHYNPCV-YKBIRWAZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of P21ras protein in human PC-3 prostate cancer cell line by proliferation analysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 427.52, ALogP 5.36, HBA 3, HBD 3, PSA 95.86, QED 0.15
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: IENQPUVVSDIXCT-UTKZUKDTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.59, ALogP 3.34, HBA 6, HBD 4, PSA 93.45, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1cccc2ccccc12)C(=O)O
InChIKey: PKMVDYSKPDHRLR-KOSHJBKYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 465.62, ALogP 4.4, HBA 5, HBD 5, PSA 104.45, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: IIPCWBJMJZVLOK-UZLBHIALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of [3H]FPP incorporation into H-Ras-CVLS by Farnesyl transferase
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 415.56, ALogP 3.25, HBA 5, HBD 5, PSA 104.45, QED 0.38
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCC(=O)O)C2
InChIKey: MZGYVFASNBATET-SBQVMTCPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 502.68, ALogP 3.47, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1CCC(N)C1=O)C2
InChIKey: CXEXWHKSWBBCDW-XPGHFMRJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 485.69, ALogP 3.05, HBA 4, HBD 1, PSA 83.71, QED 0.71
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc(F)cc2)c2ccccc12
InChIKey: GLEONCLZLVCZNV-XQNSMLJCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration required against acetylcholinesterase activity
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 438.5, ALogP 5.33, HBA 4, HBD 0, PSA 42.31, QED 0.4
Compound (SMILES): O=C(O)c1ccc(CCNC(=O)c2ccc3ccc(OCc4ccc(-c5ccccc5)cn4)cc3c2)cc1
InChIKey: WJJGMWGNVMTFKH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.57, ALogP 6.15, HBA 4, HBD 2, PSA 88.52, QED 0.25
Compound (SMILES): O=C(NC(C1CC1)C1CC1)OCCCc1c[nH]cn1
InChIKey: JSBRDBGYQNHTTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro inhibition of binding of [125I]iodoproxyfan against human Histamine H3 receptor stably transfected on CHO-K1 cells
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 263.34, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): Cc1ccccc1NC(=O)c1sc(NC(=O)OC(C)(C)C)nc1C
InChIKey: XVOOJFPXKZNAOF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 347.44, ALogP 4.36, HBA 5, HBD 2, PSA 80.32, QED 0.86
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(CC#N)C1=O)C2
InChIKey: XIIIOSWKBYZINY-ZLIGTFTASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 524.69, ALogP 3.28, HBA 5, HBD 0, PSA 101.79, QED 0.43
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(CC(=O)O)C1=O)C2
InChIKey: OCWCDHONYNOIKO-WOIMOHSLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 543.69, ALogP 2.84, HBA 5, HBD 1, PSA 115.3, QED 0.55
Compound (SMILES): CCCCc1cc(OCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIKey: KVRCLIOAYZNKMR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 411.5, ALogP 6.52, HBA 3, HBD 1, PSA 59.42, QED 0.36
Compound (SMILES): O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(NS(=O)(=O)c2ccccn2)c1)C1CC1
InChIKey: JTRAHTOCFOHECC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 520.65, ALogP 5.77, HBA 6, HBD 2, PSA 109.5, QED 0.33
Compound (SMILES): CN1CCC(c2c[nH]c3cccc(NC(=O)c4ccc(F)cc4)c23)CC1
InChIKey: QNRGYHHQORRYMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity towards human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 351.43, ALogP 4.37, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): C/C=C\c1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: FDUTVICQIUOONG-ARJAWSKDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C/C=C\c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-PLNGDYQASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 7.09 nM (pChEMBL 8.149999618530273)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIKey: IGFIMRXLCYJXCW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.45, ALogP 5.74, HBA 3, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)c2ccc3cc(OCc4ccc5ccccc5n4)ccc3c2)cc1
InChIKey: SXHYJLCGLCKWHR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.56, ALogP 6.63, HBA 4, HBD 2, PSA 88.52, QED 0.24
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: TTYULORVZLXLQA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 150000 nM (pChEMBL 3.8239998817443848)
Descriptors: MW 356.39, ALogP 3.95, HBA 5, HBD 1, PSA 77, QED 0.6
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)nc2ccccc12)c1ccccc1
InChIKey: JQMAQOJNNLVOTP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK 293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 326.36, ALogP 3.94, HBA 4, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)Nc1ccc(Cl)cc1Cl
InChIKey: RAMUHAXWUVSEGZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: In vitro inhibition of murine Lck kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.3, ALogP 5.36, HBA 5, HBD 2, PSA 80.32, QED 0.72
Compound (SMILES): Cc1cc(OC(C)c2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2n1
InChIKey: GSBQRUQGRWSSFO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.48, ALogP 5.53, HBA 5, HBD 1, PSA 76.58, QED 0.41
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccccc2c1
InChIKey: INSWKSDYMCULTE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.46, ALogP 5.57, HBA 4, HBD 1, PSA 63.69, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCCC1
InChIKey: PZKHOISBMZGAFR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Opioid receptor kappa agonist potency was determined in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(-c2ccccc2)nc1
InChIKey: PGSQZRASNXPXIK-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.31, ALogP 5.43, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): C/C=C/c1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: FDUTVICQIUOONG-ONEGZZNKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: MJWJZYIEKUODDB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: IC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccccc1CN1CCC(C2CCNCC2)CC1
InChIKey: FRRZPZBBNJYGBE-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(i) subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P08754
Assay: Concentration required to stimulate binding of [35S]GTP-gamma-S, with G alpha i3
Measurement: EC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 288.43, ALogP 2.91, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCOc1nccnc1C1=CCCN(C)C1
InChIKey: DYFRSKUOFMYBHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 219.29, ALogP 1.59, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): COc1nccnc1C1=CCCN(C)C1
InChIKey: YWJMWMMNEQFTQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 205.26, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(NC(=O)c3ccc(F)cc3)c12
InChIKey: LWFKPPGHZYRIFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity towards human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.39, ALogP 3.66, HBA 2, HBD 2, PSA 48.13, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UEOONTWSLSXFNF-LQSFIQEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards rat Opioid receptor kappa 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]diprenorphine as radioligand
Measurement: Ki = 4.69 nM (pChEMBL 8.329999923706055)
Descriptors: MW 1331.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-MDGGNSRKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards rat Opioid receptor kappa 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]diprenorphine as radioligand
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1319.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)c1n[nH]c(N)n1)C2
InChIKey: FKHJIODIOZWEJC-VHEIIQRDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 540.69, ALogP 2.06, HBA 7, HBD 4, PSA 154.3, QED 0.44