lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc(C(=O)OCC(=O)c3cccc4ccccc34)c3ccccc3n2)cc1
InChIKey: GZMCPZIZLQXJRH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.49, ALogP 6.1, HBA 5, HBD 0, PSA 65.49, QED 0.23
Compound (SMILES): Cc1ccc(OC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)cc1
InChIKey: PDTPSCZKFUCVKD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.43, ALogP 5.17, HBA 4, HBD 0, PSA 63.68, QED 0.27
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccco1
InChIKey: DLAMXXMIGAYFQW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 572.85, ALogP 7.2, HBA 4, HBD 1, PSA 78.67, QED 0.25
Compound (SMILES): COc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)c1
InChIKey: WDKQVGOPKHWSBC-FOCLMDBBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.46, ALogP 4.88, HBA 4, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): COc1cc(CNc2ccc(O)cc2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIKey: UBHDFXBGYPQKTN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 404.29, ALogP 5.9, HBA 4, HBD 2, PSA 50.72, QED 0.48
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccc(C(=O)O)cc1
InChIKey: VCMQJKNKSZPWDE-PXLXIMEGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 412.45, ALogP 4.77, HBA 4, HBD 1, PSA 79.2, QED 0.59
Compound (SMILES): O=C(O)c1ccc(/N=[N+](/[O-])c2ccccc2Sc2ccccc2C(=O)O)cc1Sc1ccccc1O
InChIKey: JOEIPIMXFYMMLN-BYYHNAKLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 518.57, ALogP 7.02, HBA 7, HBD 3, PSA 133.26, QED 0.13
Compound (SMILES): Cc1c(Cc2ccccc2)sc(CC(=O)CCC(=O)O)c1C(N)=O
InChIKey: SKYJIEAPOGFTDW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.42, ALogP 2.72, HBA 4, HBD 2, PSA 97.46, QED 0.77
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JNCSQROSIMRUQO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.39, ALogP 4.31, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): Oc1ccc(NCc2cc(Cl)ccc2OCc2ccccc2F)cc1
InChIKey: AECJKSQFVGUWCP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.81, ALogP 5.38, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): N#Cc1c(SCc2ccc(C(=O)O)cc2)nc2c(c1-c1ccccc1)CCC2
InChIKey: JZDSMWSDBSCBGA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 386.48, ALogP 5.1, HBA 4, HBD 1, PSA 73.98, QED 0.62
Compound (SMILES): COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)C1c1cccc(Oc2ccccc2)c1
InChIKey: CIGXJOQQVYILDJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 443.5, ALogP 5.01, HBA 5, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): O=C(c1ccccc1)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1
InChIKey: KERUSDMZSDYKOL-FYJGNVAPSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase using farnesyl pyrophosphate as substrate by fluorescent assay
Measurement: IC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.34, ALogP 4.28, HBA 5, HBD 1, PSA 92.8, QED 0.32
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=S)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: QBEYJJWEGDOTAJ-INIZCTEOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 499.15, ALogP 6, HBA 7, HBD 1, PSA 62.12, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=S)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1)C(=O)O
InChIKey: RGBCVVBVGLYIOR-HNNXBMFYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.12, ALogP 5.91, HBA 6, HBD 2, PSA 73.12, QED 0.34
Compound (SMILES): CSCC[C@@H](C(=O)O)N(C)C(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: BCVKPYWMEBOAAS-INIZCTEOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 483.08, ALogP 5.72, HBA 6, HBD 1, PSA 81.4, QED 0.46
Compound (SMILES): CSCCNNC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: YAAQLHVJCBQSIC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.03, ALogP 5.04, HBA 6, HBD 2, PSA 64.92, QED 0.35
Compound (SMILES): CSCCNC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: SFLADFRNFUBXOL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 411.02, ALogP 5.53, HBA 5, HBD 1, PSA 52.89, QED 0.48
Compound (SMILES): CCOC(=O)CSCCNC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: TZDIEBNEJZSLIV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 483.08, ALogP 5.47, HBA 7, HBD 1, PSA 79.19, QED 0.27
Compound (SMILES): CC(C)Sc1sc(C(=O)NCCSCC(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: SBACLFBTYLAXPK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.03, ALogP 4.99, HBA 6, HBD 2, PSA 90.19, QED 0.41
Compound (SMILES): CCOC(=O)CN(CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: LPEPBSYBHBIPCP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.12, ALogP 5.31, HBA 8, HBD 1, PSA 82.43, QED 0.25
Compound (SMILES): CSCCN(CC(=O)O)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIKey: COJLBNIWCPSRRQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.07, ALogP 4.84, HBA 7, HBD 2, PSA 93.43, QED 0.37
Compound (SMILES): CC(C)Sc1sc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: WGALSGIBOLCCDD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.09, ALogP 7.14, HBA 4, HBD 1, PSA 52.89, QED 0.47
Compound (SMILES): CC(C)Sc1sc(C(=O)Nc2cccc3ccccc23)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: KYRJZXNCQJIJNR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 463.03, ALogP 7.85, HBA 4, HBD 1, PSA 52.89, QED 0.31
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(-c2ccccc2)c1
InChIKey: NBKGLPVGIPPZMN-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 524.73, ALogP 6.48, HBA 7, HBD 1, PSA 79.19, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: BCRBAAGRYPXBFL-NRFANRHFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 510.71, ALogP 6.39, HBA 6, HBD 2, PSA 90.19, QED 0.31
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc2c1oc1ccccc12
InChIKey: DPCZYTPWTLAFPZ-FQEVSTJZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 538.72, ALogP 6.71, HBA 8, HBD 1, PSA 92.33, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1cccc2c1oc1ccccc12)C(=O)O
InChIKey: CSHCWTDVNWSYPO-IBGZPJMESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 524.69, ALogP 6.62, HBA 7, HBD 2, PSA 103.33, QED 0.24
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)c(O)c1
InChIKey: ZNKXALZYEIMVPO-AWEZNQCLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 480.63, ALogP 4.22, HBA 9, HBD 3, PSA 119.65, QED 0.28
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(O)c(O)c(O)c1
InChIKey: CWGCHCJNVNHHLV-ZDUSSCGKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 496.63, ALogP 3.93, HBA 10, HBD 4, PSA 139.88, QED 0.23
Compound (SMILES): CSCC[C@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(O)c(O)c(O)c1)C(=O)O
InChIKey: YFMBQAMTMCZKJD-LBPRGKRZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 482.61, ALogP 3.84, HBA 9, HBD 5, PSA 150.88, QED 0.27
Compound (SMILES): CCC(C)Sc1sc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: MUXXUJRWIFQDOZ-RUINGEJQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.11, ALogP 5.86, HBA 7, HBD 1, PSA 79.19, QED 0.33
Compound (SMILES): CCC(C)Sc1sc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: VVLBSPGWVPREEL-INSVYWFGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 483.08, ALogP 5.77, HBA 6, HBD 2, PSA 90.19, QED 0.42
Compound (SMILES): CCC(C)Sc1sc(C(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: JWGLCSXBTWWJLZ-IBYPIGCZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 536.12, ALogP 5.54, HBA 7, HBD 2, PSA 122.28, QED 0.3
Compound (SMILES): CCC(C)Sc1sc(C(=O)N[C@@H](CCC(N)=O)C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: RFCPKLOXWHSLMZ-MHTVFEQDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 480.01, ALogP 4.28, HBA 6, HBD 3, PSA 133.28, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccccc1)C(=O)N[C@@H](CCSC)C(=O)OC
InChIKey: SPTLWHSXSJPVOM-XJABCFGWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.8, ALogP 5.34, HBA 8, HBD 2, PSA 108.29, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: DVKNQGSRCVOOKS-LRQRDZAKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 547.77, ALogP 5.25, HBA 7, HBD 3, PSA 119.29, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1)C(=O)O
InChIKey: NJFSHYUYVDCQOH-HNNXBMFYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human FTase using dansylated peptide Dansyl-GCAIM as substrate by fluorescence-based assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 469.05, ALogP 5.38, HBA 6, HBD 2, PSA 90.19, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: AOHVUVDBUKONAU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.41, ALogP 3.17, HBA 7, HBD 4, PSA 148.27, QED 0.34
Compound (SMILES): CCc1nc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: IOLMMMMSKJTZKV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 462.44, ALogP 3.43, HBA 7, HBD 4, PSA 148.27, QED 0.31
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(-c3coc(C4CC4)n3)cc2)cc1)COP(=O)(O)O
InChIKey: XOGYSNJBTFGRMD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 474.45, ALogP 3.74, HBA 7, HBD 4, PSA 148.27, QED 0.3
Compound (SMILES): CCc1nc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)c[nH]1
InChIKey: KCOJYASVXAFKBM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 461.46, ALogP 3.16, HBA 6, HBD 5, PSA 150.92, QED 0.27
Compound (SMILES): CCCCc1ccc(Oc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2F)cc1
InChIKey: USJWJJGWOZWVDB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 441.44, ALogP 3.69, HBA 5, HBD 4, PSA 122.24, QED 0.37
Compound (SMILES): CCCCc1ccc(Oc2ccc(CCC(N)(CO)COP(=O)(O)O)c(F)c2)cc1
InChIKey: DDFUBEFBOURULF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 441.44, ALogP 3.69, HBA 5, HBD 4, PSA 122.24, QED 0.37
Compound (SMILES): CCCCc1ccc(Oc2ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c2)cc1
InChIKey: BZBQVIMBYAUFTJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 457.89, ALogP 4.21, HBA 5, HBD 4, PSA 122.24, QED 0.35
Compound (SMILES): CCc1nc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c3)cc2)co1
InChIKey: DSOHRDPNLXUUHP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 496.88, ALogP 4.08, HBA 7, HBD 4, PSA 148.27, QED 0.29
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: GXTUHMSJTFCTRJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.41, ALogP 3.05, HBA 6, HBD 4, PSA 139.04, QED 0.38
Compound (SMILES): CCCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)co1
InChIKey: QIVGBICCAVBCCS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.47, ALogP 3.69, HBA 6, HBD 4, PSA 139.04, QED 0.32
Compound (SMILES): NC(CO)(CCc1ccc(Sc2cccc(OCc3ccccc3)c2)cc1Cl)COP(=O)(O)O
InChIKey: JZHXIFZZZFFZBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.98, ALogP 4.8, HBA 6, HBD 4, PSA 122.24, QED 0.25
Compound (SMILES): CCc1ccc(CCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: GQDDUHJSOFUKCU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.45, ALogP 2.77, HBA 4, HBD 4, PSA 113.01, QED 0.43
Compound (SMILES): CCCc1ccc(CCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: FSYPQYLUYFNWBI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 421.47, ALogP 3.16, HBA 4, HBD 4, PSA 113.01, QED 0.39
Compound (SMILES): CCCCc1ccc(CCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: YLHCOVKPUCYDJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 435.5, ALogP 3.55, HBA 4, HBD 4, PSA 113.01, QED 0.36
Compound (SMILES): CCc1ccc(CCCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: MMHBWBNOJOZFFU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 421.47, ALogP 3.16, HBA 4, HBD 4, PSA 113.01, QED 0.39
Compound (SMILES): CC(C)c1ccc(CCCCc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: SHPMKHOODRFJAB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 449.53, ALogP 4.11, HBA 4, HBD 4, PSA 113.01, QED 0.27
Compound (SMILES): CCCCCCc1ccc2cc(CCC(N)(CO)COP(=O)(O)O)ccc2c1
InChIKey: BHQNAEVVGDUWQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 409.46, ALogP 3.69, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CCCCCCc1ccc2c(CCC(N)(CO)COP(=O)(O)O)cccc2c1
InChIKey: MIELCBTXDNTJFL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.46, ALogP 3.69, HBA 4, HBD 4, PSA 113.01, QED 0.31
Compound (SMILES): CCCCCCC1CCc2cc(CCC(N)(CO)COP(=O)(O)O)ccc2O1
InChIKey: DYTFBQQAEPIYEE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 415.47, ALogP 3.08, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): CCCCc1ccc(Oc2ccc(CCC(N)(CO)COP(=O)(O)O)cc2)cc1
InChIKey: VPWNJMJBKQLUDJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.45, ALogP 3.55, HBA 5, HBD 4, PSA 122.24, QED 0.39
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1)COP(=O)(O)O
InChIKey: NUIIWGYVZPUOGM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 457.46, ALogP 3.8, HBA 5, HBD 4, PSA 122.24, QED 0.32
Compound (SMILES): CCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: JNRMPZCNBIODIW-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.51, ALogP 5.5, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): CCCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: UNPUENRRHPSMBA-PSWAGMNNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 335.54, ALogP 5.89, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): COC(=O)CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: MJENRLIZZZCJQD-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.52, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): OCCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: WIYPLKCEZYLLHV-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.51, ALogP 4.47, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): N#CCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: QRPMXPBREKNPET-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.49, ALogP 5, HBA 2, HBD 0, PSA 27.03, QED 0.67
Compound (SMILES): NCCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: FVUOROQTTXBLKL-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.52, ALogP 4.43, HBA 2, HBD 1, PSA 29.26, QED 0.77
Compound (SMILES): CN(C)CCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: YWQQAWCNLAEXCI-PLQXJYEYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.58, ALogP 5.04, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): N=C(N)NCCN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: MFUMOHSZCDIWNX-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 378.56, ALogP 3.96, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): CN(C)N1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: UEDVMTJARCVNLH-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 336.52, ALogP 4.95, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: AUDMZPOFDFFVCB-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.53, ALogP 3.83, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: AUDMZPOFDFFVCB-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 367.53, ALogP 3.83, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc3c(c2)OCO3)CCC[C@H]1CCc1ccc2c(c1)OCO2
InChIKey: ILCQDIPFHILGEL-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.55, ALogP 3.29, HBA 7, HBD 2, PSA 80.62, QED 0.6
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2ccc3c(c2)OCO3)CCC[C@H]1CCc1ccc2c(c1)OCO2
InChIKey: ILCQDIPFHILGEL-BDTNDASRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 455.55, ALogP 3.29, HBA 7, HBD 2, PSA 80.62, QED 0.6
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2cccc(F)c2)CCC[C@H]1CCc1cccc(F)c1
InChIKey: BKWPMHODLGTZRK-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.51, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): Cc1ccc(Cc2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIKey: YUMZDTJNBVLMCR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 471.49, ALogP 4.11, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): CCc1ccc(Cc2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIKey: WAKMHBIFKMXZJM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1739 nM (pChEMBL 5.760000228881836)
Descriptors: MW 485.52, ALogP 4.36, HBA 5, HBD 4, PSA 122.24, QED 0.28
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(Cc3ccc(F)cc3)cc2)cc1)COP(=O)(O)O
InChIKey: FIFGRELOBFINTE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 475.45, ALogP 3.94, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(Cc3ccc(Cl)cc3)cc2)cc1)COP(=O)(O)O
InChIKey: LUGXTNVFSDBPSU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 491.91, ALogP 4.45, HBA 5, HBD 4, PSA 122.24, QED 0.29
Compound (SMILES): NC(CO)(CCc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)COP(=O)(O)O
InChIKey: JHTPQCOTXGYJJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.44, ALogP 3.88, HBA 5, HBD 4, PSA 122.24, QED 0.35
Compound (SMILES): CCc1ccc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)cc1
InChIKey: FQOXAUYSUIIHDS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 471.49, ALogP 4.44, HBA 5, HBD 4, PSA 122.24, QED 0.31
Compound (SMILES): COc1cccc(-c2ccc(Oc3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)cc2)c1
InChIKey: HQABKOHNPIUBPY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay
Measurement: EC50 = 2197 nM (pChEMBL 5.659999847412109)
Descriptors: MW 473.46, ALogP 3.89, HBA 6, HBD 4, PSA 131.47, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OCCCN1CCOCC1
InChIKey: MHZQGPLDTLQICR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 631.06, ALogP 6.8, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OCCCN1CCOCC1
InChIKey: QJVCNHYCOKNFLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 631.06, ALogP 6.8, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)c2cc1OCCCN1CCOCC1
InChIKey: FOUAIICDWNVJON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 581.05, ALogP 5.92, HBA 8, HBD 3, PSA 109.87, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4cccc(C)c4)c3)c2cc1OCCCN1CCOCC1
InChIKey: IYMACANHMZIKLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 542.64, ALogP 5.44, HBA 8, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1)Nc1ccc(F)c(Cl)c1
InChIKey: GETNIGWOTOBHPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 551.02, ALogP 5.91, HBA 7, HBD 3, PSA 100.64, QED 0.22
Compound (SMILES): O=C(Nc1cccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PJJYEJOYFHFLRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 644.1, ALogP 6.07, HBA 8, HBD 4, PSA 114.88, QED 0.15
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncnc2c1
InChIKey: YLTIESVKMHXFAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 603.04, ALogP 6.77, HBA 7, HBD 4, PSA 111.64, QED 0.13
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ncnc2c1
InChIKey: ZBXDUDJPTQSVHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 553.04, ALogP 5.89, HBA 7, HBD 4, PSA 111.64, QED 0.16
Compound (SMILES): Nc1nccc(-c2cn(C(=O)N3CCOCC3)c3ccc(Br)cc23)n1
InChIKey: PTQHCVXFSMUUIH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.25, ALogP 2.74, HBA 6, HBD 1, PSA 86.27, QED 0.68
Compound (SMILES): Nc1nccc(-c2cn(C(=O)c3ccccc3)c3ccccc23)n1
InChIKey: IADVBWKEPBOCRQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 314.35, ALogP 3.37, HBA 5, HBD 1, PSA 73.8, QED 0.62
Compound (SMILES): Nc1nccc(-c2cn(C(=O)c3ccccc3)c3ccc(Br)cc23)n1
InChIKey: GJCBPZBQMNLFPA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 393.24, ALogP 4.13, HBA 5, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): Cc1noc(C)c1Cn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21
InChIKey: DLWYCZUBEJVNJW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.26, ALogP 4.1, HBA 6, HBD 1, PSA 82.76, QED 0.56
Compound (SMILES): COCCn1cc(-c2ccnc(N)n2)c2cc(Br)ccc21
InChIKey: ORSFYVZNJYFHIP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.22, ALogP 3.09, HBA 5, HBD 1, PSA 65.96, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: ZBDJVAWCXMWMPS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma1 receptor in guinea pig brain membrane after 90 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.57, ALogP 3.86, HBA 5, HBD 2, PSA 69.83, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: XBXRQMKJBILPOM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 512.63, ALogP 3.87, HBA 6, HBD 2, PSA 79.06, QED 0.32
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2cccc(F)c2)CCC[C@H]1CCc1cccc(F)c1
InChIKey: BKWPMHODLGTZRK-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 403.51, ALogP 4.11, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): COc1ccccc1CC[C@H]1CCC[C@@H](CCc2ccccc2OC)N1C[C@@H](O)CO
InChIKey: UVZZHSMUFUFPNI-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): COc1ccccc1CC[C@H]1CCC[C@@H](CCc2ccccc2OC)N1C[C@H](O)CO
InChIKey: UVZZHSMUFUFPNI-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): COc1cccc(CC[C@H]2CCC[C@@H](CCc3cccc(OC)c3)N2C[C@@H](O)CO)c1
InChIKey: OEDHHXRUTGINKU-TZRRMPRUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): COc1cccc(CC[C@H]2CCC[C@@H](CCc3cccc(OC)c3)N2C[C@H](O)CO)c1
InChIKey: OEDHHXRUTGINKU-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): COc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC)cc3)N2C[C@H](O)CO)cc1
InChIKey: ZUFHEOXKGIZZGE-VXNXHJTFSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 427.59, ALogP 3.85, HBA 5, HBD 2, PSA 62.16, QED 0.57
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc(Cl)cc2Cl)CCC[C@H]1CCc1ccc(Cl)cc1Cl
InChIKey: QZTIHPDSTDDSTG-BHIFYINESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.31, ALogP 6.44, HBA 3, HBD 2, PSA 43.7, QED 0.41
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2ccc(Cl)cc2Cl)CCC[C@H]1CCc1ccc(Cl)cc1Cl
InChIKey: QZTIHPDSTDDSTG-BDTNDASRSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 505.31, ALogP 6.44, HBA 3, HBD 2, PSA 43.7, QED 0.41
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
InChIKey: XSZBXGUXFAAAHF-DYIKCSJPSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.65, ALogP 6.13, HBA 3, HBD 2, PSA 43.7, QED 0.31
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2cccc3ccccc23)CCC[C@H]1CCc1cccc2ccccc12
InChIKey: XSZBXGUXFAAAHF-JBOQNHBVSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.65, ALogP 6.13, HBA 3, HBD 2, PSA 43.7, QED 0.31
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc(-c3ccccc3)cc2)CCC[C@H]1CCc1ccc(-c2ccccc2)cc1
InChIKey: OXQNPKNPAXQQDM-ZTJXOPACSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 519.73, ALogP 7.16, HBA 3, HBD 2, PSA 43.7, QED 0.22
Compound (SMILES): OC[C@@H](O)CN1[C@@H](CCc2ccc(-c3ccccc3)cc2)CCC[C@H]1CCc1ccc(-c2ccccc2)cc1
InChIKey: OXQNPKNPAXQQDM-PDHQKIGBSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 519.73, ALogP 7.16, HBA 3, HBD 2, PSA 43.7, QED 0.22
Compound (SMILES): FC(F)Oc1ccc(CC[C@H]2CCC[C@@H](CCc3ccc(OC(F)F)cc3)N2)cc1
InChIKey: WPGOTDPKHJDREQ-KDURUIRLSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]DA uptake at VMAT2 in rat striatal synaptic vesicles
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 425.47, ALogP 5.97, HBA 3, HBD 1, PSA 30.49, QED 0.48