lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)CC(=O)O)c2ccn(Cc3ccc(O)c(C(C)C)c3)c12
InChIKey: XSZSWHNJVRGLOK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in human HepG2 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.44, ALogP 4.24, HBA 4, HBD 3, PSA 91.56, QED 0.56
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: KSFDKGYUJXZKTH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.42, ALogP 4.45, HBA 3, HBD 2, PSA 62.46, QED 0.72
Compound (SMILES): Cc1c(CCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: UCFNGFLMPGVJJA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 351.45, ALogP 4.84, HBA 3, HBD 2, PSA 62.46, QED 0.67
Compound (SMILES): Cc1c(CCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: PYFRUYFQSHPGDE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 365.47, ALogP 5.23, HBA 3, HBD 2, PSA 62.46, QED 0.6
Compound (SMILES): Cc1c(CCCCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: KYMRCMVDQPTGCO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human recombinant TRbeta1 transfected in CV-1 cells after 8 to 10 hrs by alkaline phosphatase reporter gene assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.5, ALogP 5.62, HBA 3, HBD 2, PSA 62.46, QED 0.5
Compound (SMILES): Cc1c(CC(=O)NCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: CVZOTYYXHQFFDK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRbeta1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 394.47, ALogP 3.57, HBA 4, HBD 3, PSA 91.56, QED 0.57
Compound (SMILES): Cc1c(C(=O)NCC(=O)O)c2ccccc2n1Cc1ccc(O)c(C(C)C)c1
InChIKey: KQSGCLVFDFNDIM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]-Triiodothyronine from human recombinant TRbeta1 ligand binding domain after 2 to 3 hrs by beta counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.44, ALogP 3.64, HBA 4, HBD 3, PSA 91.56, QED 0.61
Compound (SMILES): CC(=O)O.CS(=O)(=O)c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: DWZWKIJGNMJFHV-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.67, ALogP 3.51, HBA 7, HBD 4, PSA 116.09, QED 0.25
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCC1
InChIKey: VVUGQHSQCFTHGT-CZCBIWLKSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human 5HT1B receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 547.76, ALogP 4.82, HBA 7, HBD 4, PSA 116.09, QED 0.2
Compound (SMILES): CC(=O)O.Cc1cc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc(S(=O)(=O)C2CCCC2)c1
InChIKey: UKZFUCLKGYORJG-YNMZEGNTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 561.79, ALogP 5.13, HBA 7, HBD 4, PSA 116.09, QED 0.19
Compound (SMILES): CC(=O)O.O=S(=O)(c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1)C1CCCC1
InChIKey: DQXJQKYCHCEZCV-CZCBIWLKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 547.76, ALogP 4.82, HBA 7, HBD 4, PSA 116.09, QED 0.2
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CCCCC1
InChIKey: XGUUVCHIJQZJQA-YNMZEGNTSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 561.79, ALogP 5.21, HBA 7, HBD 4, PSA 116.09, QED 0.18
Compound (SMILES): CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1)C1CC=CC1
InChIKey: QJLFVHRIPWPVGX-CZCBIWLKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.74, ALogP 4.6, HBA 7, HBD 4, PSA 116.09, QED 0.16
Compound (SMILES): CC(=O)O.O=S1(=O)CCc2ccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)cc21
InChIKey: ZWYFOZRMWRZXRX-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.68, ALogP 3.44, HBA 7, HBD 4, PSA 116.09, QED 0.26
Compound (SMILES): O=CO.O=S1(=O)CCCc2ccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)cc21
InChIKey: UCSRCNDVOKNFMP-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor transfected in CHO cells assessed as cyclic AMP accumulation after 45 mins by fluorescence polarization assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.7, ALogP 3.83, HBA 7, HBD 4, PSA 116.09, QED 0.25
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)CCl)C(C)C
InChIKey: NHBJTTGFHCHQHS-VZTVMPNDSA-N
Target: Proprotein convertase subtilisin/kexin type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16549
Assay: Inhibition of recombinant C-terminal truncated human SPC7 expressed in drosophila Schneider 2 cells after 1 hr by spectrofluorometry
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 744.43, ALogP 1.19, HBA 8, HBD 11, PSA 283.29, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NN(CCCNC(=N)N)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CJYCYHZPTQBDKD-DFDGULLDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1283.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NN(CCCNC(=N)N)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QKYCYMXDYGRPKL-DFDGULLDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1283.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NN(CCCNC(=N)N)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZHMMQESMFPNYFB-DFDGULLDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1283.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NN(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XNWSZFOSADZWCA-DFDGULLDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1283.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: NOQKKGLLEPBIAP-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1268.55
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NN(CCCNC(=N)N)CC(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: ZVEVAFUVCPMOIH-DFDGULLDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1283.56
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NC/C=C/CNC(=N)N
InChIKey: FEFCSKQJELLZOL-AZWWYLJXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1122.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: SFJBLMMPANHNRF-KHLMYIKTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1143.42
Compound (SMILES): CC(=O)NN(CCCNC(=N)N)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SBJRVZVSOPJOEC-DFDGULLDSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1283.56
Compound (SMILES): CC(=O)NN(CCCNC(=N)N)CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NN(CCCNC(=N)N)CC(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: QODDQNZLKJSUEE-WZACZQKUSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Competitive inhibition of recombinant furin (unknown origin) using as substrate after 60 mins
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1298.58
Compound (SMILES): CC(/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C
InChIKey: VSVORQIMRUVRPE-MMPYLIGOSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of DNA polymerase-gamma (unknown origin) assessed as incorporation of Br(d)UTP by colorimetric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 526.74, ALogP 6.16, HBA 7, HBD 0, PSA 68.73, QED 0.34
Compound (SMILES): CCc1cc(-c2noc(-c3ccnc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: XRJPXSNXMMSPIZ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 480.57, ALogP 3.18, HBA 8, HBD 3, PSA 130.6, QED 0.4
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1
InChIKey: WLOQAXMSIZTZAD-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1532 nM (pChEMBL 5.820000171661377)
Descriptors: MW 454.53, ALogP 2.39, HBA 8, HBD 3, PSA 130.6, QED 0.43
Compound (SMILES): CCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1
InChIKey: CBQUMBQBJNWZKK-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.55, ALogP 2.78, HBA 8, HBD 3, PSA 130.6, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: XUUJHESXLQZPNS-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 482.58, ALogP 3.02, HBA 8, HBD 3, PSA 130.6, QED 0.38
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCCC(=O)O)[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GEQGQSGZSULAAO-PRRPSOCTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 791.04, ALogP 9.47, HBA 8, HBD 2, PSA 153.5, QED 0.11
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCCC(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DAKYPJXMFUZLCY-YQEQVFKDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 586.81, ALogP 7.01, HBA 5, HBD 3, PSA 121.13, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCCC(=O)O)[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MYECGGQVDVFJQK-BEWDYRFSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 700.91, ALogP 7.82, HBA 7, HBD 3, PSA 164.5, QED 0.14
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1O
InChIKey: GJPOAZWQGYBJEH-HYWNNBOMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 614.86, ALogP 7.65, HBA 5, HBD 3, PSA 121.13, QED 0.21
Compound (SMILES): CC(C)(CC(=O)O)CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CC(C)(C)CC(=O)O
InChIKey: NEUMQEXVNPTVQU-HQHCPXFPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 757.02, ALogP 9.09, HBA 7, HBD 3, PSA 164.5, QED 0.14
Compound (SMILES): CCCCCCCCCCCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(=O)CCCCCCCCCCC
InChIKey: GNUAYEFQSPTWLQ-ZGKXNTGCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 927.45, ALogP 16.81, HBA 6, HBD 0, PSA 78.9, QED 0.04
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6C(=O)O)[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PLXWUTJCTYMMSC-GQPCSRKOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 859.07, ALogP 10.99, HBA 8, HBD 2, PSA 153.5, QED 0.12
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SCGXOHGFSYJCLH-GNKHBCFJSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 662.91, ALogP 8.28, HBA 6, HBD 2, PSA 110.13, QED 0.22
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KUAJWEOPPJYZHV-YIXMARSMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 762.98, ALogP 8.69, HBA 8, HBD 2, PSA 153.5, QED 0.13
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OTYOTENAQDABHH-CGSSGSNZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 620.83, ALogP 7.77, HBA 5, HBD 3, PSA 121.13, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6C(=O)O)[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RKTSCGGOIGRQTD-GLLZYPMDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 768.94, ALogP 9.33, HBA 7, HBD 3, PSA 164.5, QED 0.18
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RUSSKUDCIYUQJG-RAFPFBLHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 572.78, ALogP 6.62, HBA 5, HBD 3, PSA 121.13, QED 0.25
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ATSOUNUOHYVBTG-OIGHOJDOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 672.86, ALogP 7.04, HBA 7, HBD 3, PSA 164.5, QED 0.17
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccccc6C(=O)O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YWVNOCUHVZUZLU-QBTBRPHGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 710.95, ALogP 9.43, HBA 6, HBD 2, PSA 110.13, QED 0.23
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AFUJWZAKNFIQGK-RRLKWQEHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of purified human GST-tagged PTP-1B using p-nitrophenylphosphate as substrate by spectrophotometry
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 560.82, ALogP 9.1, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KJKPWRYDWLCKDF-JNNZJYSRSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 694.95, ALogP 10.46, HBA 5, HBD 1, PSA 89.9, QED 0.24
Compound (SMILES): CN(C)CCCN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCCN(C)C)C5=O
InChIKey: ASCSVRAUWKNNCO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 phosphorylation in human OVCAR3 cells by Western blotting analysis in normoxia condition
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 560.65, ALogP 4.83, HBA 6, HBD 0, PSA 81.24, QED 0.15
Compound (SMILES): COc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1
InChIKey: UJSCBQQILMTXBJ-XYOKQWHBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 9.98 nM (pChEMBL 8)
Descriptors: MW 345.19, ALogP 4.12, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)COc2ccc(Br)cc21
InChIKey: AWRFRNBSKOXGJM-YRNVUSSQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 103.35 nM (pChEMBL 6.989999771118164)
Descriptors: MW 331.17, ALogP 3.81, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C1/C(=C/c2ccccc2)COc2ccc(Br)cc21
InChIKey: LSAUKUBDUMDRSM-XYOKQWHBSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 103.62 nM (pChEMBL 6.989999771118164)
Descriptors: MW 315.17, ALogP 4.11, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1
InChIKey: USMYZVVFCLMOFA-UKTHLTGXSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 358.24, ALogP 4.17, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)COc2ccc(Br)cc21
InChIKey: MMJWABJDAWZQJO-YRNVUSSQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 107.6 nM (pChEMBL 6.96999979019165)
Descriptors: MW 360.16, ALogP 4.02, HBA 4, HBD 0, PSA 69.44, QED 0.46
Compound (SMILES): Nc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1
InChIKey: AEEOBKJKOBQOSW-YRNVUSSQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 63.57 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.18, ALogP 3.69, HBA 3, HBD 1, PSA 52.32, QED 0.64
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)COc2ccc(Br)cc21
InChIKey: XRYBWRQEIBZBCX-YRNVUSSQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 143.81 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.06, ALogP 4.87, HBA 2, HBD 0, PSA 26.3, QED 0.65
Compound (SMILES): CN(C)c1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1Br
InChIKey: HZPPDIUDKMBPLZ-KPKJPENVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 25.54 nM (pChEMBL 7.590000152587891)
Descriptors: MW 437.13, ALogP 4.94, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COc1ccc(/C=C2\COc3ccc(Br)cc3C2=O)cc1OC
InChIKey: FNYARVHDBGPTJS-KPKJPENVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 54.22 nM (pChEMBL 7.269999980926514)
Descriptors: MW 375.22, ALogP 4.13, HBA 4, HBD 0, PSA 44.76, QED 0.76
Compound (SMILES): COc1cccc(/C=C2\COc3ccc(Br)cc3C2=O)c1
InChIKey: QLHATHNUPQZQMU-KPKJPENVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 73.46 nM (pChEMBL 7.130000114440918)
Descriptors: MW 345.19, ALogP 4.12, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): COc1cc(/C=C2\COc3ccc(Br)cc3C2=O)ccc1O
InChIKey: MNQLTPIUNOJQSF-IZZDOVSWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 432.03 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.19, ALogP 3.82, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): COc1cc(/C=C2\COc3ccc(Br)cc3C2=O)cc(OC)c1
InChIKey: KKNMFPIRNWACFM-LFYBBSHMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 2 hrs by gamma counting analysis
Measurement: Ki = 39.19 nM (pChEMBL 7.409999847412109)
Descriptors: MW 375.22, ALogP 4.13, HBA 4, HBD 0, PSA 44.76, QED 0.76
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: CHIUPZSZKBJIHD-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 496.61, ALogP 3.73, HBA 8, HBD 3, PSA 130.6, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(C4CCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MVXQVVQLQJVLFJ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 480.57, ALogP 3.09, HBA 8, HBD 3, PSA 130.6, QED 0.4
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: UUIZGTQHTWIYDY-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 494.59, ALogP 3.48, HBA 8, HBD 3, PSA 130.6, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(C4CCCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: LIFZPBAPCDAWNB-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 508.62, ALogP 3.87, HBA 8, HBD 3, PSA 130.6, QED 0.38
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C(CC)CC)n1
InChIKey: JQCQVDJAVYLCIP-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 510.64, ALogP 3.98, HBA 8, HBD 3, PSA 130.6, QED 0.31
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C2CCC2)n1
InChIKey: WXACIYJRXSPHIJ-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.59, ALogP 3.35, HBA 8, HBD 3, PSA 130.6, QED 0.37
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C2CCCC2)n1
InChIKey: ZBABREVDNGVPBK-QHCPKHFHSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 508.62, ALogP 3.74, HBA 8, HBD 3, PSA 130.6, QED 0.36
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C2CCCCC2)n1
InChIKey: NBIXGQATCOTIQU-DEOSSOPVSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.65, ALogP 4.13, HBA 8, HBD 3, PSA 130.6, QED 0.34
Compound (SMILES): CCNc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cc(C)n1
InChIKey: STBSJNHELOTTJC-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 469.54, ALogP 2.26, HBA 9, HBD 4, PSA 142.63, QED 0.33
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(N(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: PAYSGEHZLXEURH-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 497.6, ALogP 2.67, HBA 9, HBD 3, PSA 133.84, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)nc(N4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: UUUFRZZBIFPXSH-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 495.58, ALogP 2.43, HBA 9, HBD 3, PSA 133.84, QED 0.39
Compound (SMILES): CCc1cc(-c2nnc(-c3cc(C)nc(N(CC)CC)c3)o2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: KGGBXWDMVFELTO-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.6, ALogP 2.67, HBA 9, HBD 3, PSA 133.84, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C4CCCC4)cc(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AIWOXWLEMBDTHH-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 494.59, ALogP 3.48, HBA 8, HBD 3, PSA 130.6, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)cc(N(CC)CC)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: ADIJBPCRNOKJLE-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.6, ALogP 2.67, HBA 9, HBD 3, PSA 133.84, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(N(CC)CC)cc(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: PZYLXRUDBMOCAJ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 497.6, ALogP 2.67, HBA 9, HBD 3, PSA 133.84, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3ccncc3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: BWTNIWBDJZVODI-KRWDZBQOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.45, ALogP 1.52, HBA 8, HBD 3, PSA 130.6, QED 0.48
Compound (SMILES): CCc1cc(-c2noc(-c3ccnc(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: MDMFRZHPIBOXRX-SFHVURJKSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 1.83, HBA 8, HBD 3, PSA 130.6, QED 0.47
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccn1
InChIKey: GXTJJKTVNPGWLJ-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 9950 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 2.08, HBA 8, HBD 3, PSA 130.6, QED 0.44
Compound (SMILES): CCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccn1
InChIKey: VYUYMNNZGDEJLE-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 454.53, ALogP 2.47, HBA 8, HBD 3, PSA 130.6, QED 0.4
Compound (SMILES): CCc1cc(-c2noc(-c3ccnc(C(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: BUMUZYJYGCXMOQ-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.53, ALogP 2.64, HBA 8, HBD 3, PSA 130.6, QED 0.43
Compound (SMILES): CCCCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)ccn1
InChIKey: DIVNEVSXGMFTRK-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 468.55, ALogP 2.86, HBA 8, HBD 3, PSA 130.6, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3ccnc(CC(C)C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: FIZLCOHGMMUGTO-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.55, ALogP 2.72, HBA 8, HBD 3, PSA 130.6, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3ccnc(CCC(C)C)c3)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: PFJWQQDDQKRIRR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 482.58, ALogP 3.11, HBA 8, HBD 3, PSA 130.6, QED 0.36
Compound (SMILES): CCc1cc(-c2noc(-c3ccnc(C(CC)CC)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: SJUYLADTDOAETQ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 482.58, ALogP 3.42, HBA 8, HBD 3, PSA 130.6, QED 0.36
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cnc1N(CC)CC
InChIKey: LZIPUDPEBOOBPP-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.62, ALogP 2.93, HBA 9, HBD 3, PSA 133.84, QED 0.32
Compound (SMILES): CCc1cc(-c2noc(-c3cnc(N4CCCC4)c(C)c3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: ZCUYVGPJDJHYOS-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 495.58, ALogP 2.43, HBA 9, HBD 3, PSA 133.84, QED 0.39
Compound (SMILES): CCc1cc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)cnc1N1CCCC1
InChIKey: ASDGDYJTNXVUCK-QFIPXVFZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 509.61, ALogP 2.68, HBA 9, HBD 3, PSA 133.84, QED 0.36
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(CC(C)C)cn3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: JLRHFKVCRNGHOE-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 482.58, ALogP 3.02, HBA 8, HBD 3, PSA 130.6, QED 0.38
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(CC(C)C)c(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: UAWFCMZNGLHUNN-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 482.58, ALogP 3.02, HBA 8, HBD 3, PSA 130.6, QED 0.38
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(C4CCCC4)cn3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: LFPITEQPTOJOTG-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 494.59, ALogP 3.48, HBA 8, HBD 3, PSA 130.6, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(C4CCCC4)c(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: FBGGDKULTNZJGZ-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 494.59, ALogP 3.48, HBA 8, HBD 3, PSA 130.6, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)c(N(CC)CC)cn3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: JPQDGUFGUZSQPS-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.6, ALogP 2.67, HBA 9, HBD 3, PSA 133.84, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3ccc(N(CC)CC)c(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: RXMLULHRCOHFTB-FQEVSTJZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 497.6, ALogP 2.67, HBA 9, HBD 3, PSA 133.84, QED 0.35
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)cc(CC(C)C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: KGPXAAVHFLRTIV-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.58, ALogP 3.02, HBA 8, HBD 3, PSA 130.6, QED 0.38
Compound (SMILES): CCc1cc(-c2noc(-c3cc(CC(C)C)cc(C)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: DXNPGXXZMRUZQK-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 482.58, ALogP 3.02, HBA 8, HBD 3, PSA 130.6, QED 0.38
Compound (SMILES): CCc1cc(-c2noc(-c3cc(C)cc(C4CCCC4)n3)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: VDMVLJQGUXEKOC-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human recombinant S1P3 receptor expressed in CHO cells incubated for 30 mins prior to [35S]-GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 494.59, ALogP 3.48, HBA 8, HBD 3, PSA 130.6, QED 0.39