lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: KNTYGFGVLHHOQN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 343.77, ALogP 3.98, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): COC(=O)c1cc2ccc(OC/C=C(\C)CCC=C(C)C)cc2oc1=O
InChIKey: HMADAONXXOTVPK-XNTDXEJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.42, ALogP 4.65, HBA 5, HBD 0, PSA 65.74, QED 0.41
Compound (SMILES): COC(=O)c1cc2cc(OC/C=C(\C)CCC=C(C)C)ccc2oc1=O
InChIKey: QLALDPLWXIRUTE-XNTDXEJSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 356.42, ALogP 4.65, HBA 5, HBD 0, PSA 65.74, QED 0.41
Compound (SMILES): CCCCCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: QOKVLUFMBVGFPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 0.875 nM (pChEMBL 9.0600004196167)
Descriptors: MW 304.34, ALogP 3.54, HBA 5, HBD 0, PSA 65.74, QED 0.44
Compound (SMILES): C#CCNCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: KIPYTLOOVYNKFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 301.3, ALogP 1.18, HBA 6, HBD 1, PSA 77.77, QED 0.37
Compound (SMILES): C#CCNCCOc1ccc2ccc(=O)oc2c1
InChIKey: PFYDYKKZITXWEE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 243.26, ALogP 1.39, HBA 4, HBD 1, PSA 51.47, QED 0.49
Compound (SMILES): C#CCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: TZGWMEGWELTBLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 258.23, ALogP 1.59, HBA 5, HBD 0, PSA 65.74, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)N2CCc3c(sc(NC(=O)c4ccc([N+](=O)[O-])o4)c3C(N)=O)C2)cc1
InChIKey: RXMOPAMSIGXAJI-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 15060 nM (pChEMBL 4.820000171661377)
Descriptors: MW 485.48, ALogP 3.2, HBA 8, HBD 3, PSA 170.04, QED 0.36
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(=S)Nc1ccc(F)cc1)C2
InChIKey: IZEOZXMAXOZTNG-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 20860 nM (pChEMBL 4.679999828338623)
Descriptors: MW 489.51, ALogP 3.49, HBA 7, HBD 3, PSA 143.74, QED 0.28
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(=S)Nc1ccc(Cl)cc1)C2
InChIKey: OQJJTSWODYTSHQ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 19160 nM (pChEMBL 4.71999979019165)
Descriptors: MW 505.97, ALogP 4.01, HBA 7, HBD 3, PSA 143.74, QED 0.27
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(=S)Nc1ccc([N+](=O)[O-])cc1)C2
InChIKey: UICXQMIVEGDWKU-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 18720 nM (pChEMBL 4.730000019073486)
Descriptors: MW 516.52, ALogP 3.26, HBA 9, HBD 3, PSA 186.88, QED 0.25
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(=S)NCc1ccccc1)C2
InChIKey: LQQGGNNHBCHRSV-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 17020 nM (pChEMBL 4.769999980926514)
Descriptors: MW 485.55, ALogP 3.03, HBA 7, HBD 3, PSA 143.74, QED 0.27
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: QPUJVLSTGRMLBL-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 17560 nM (pChEMBL 4.75)
Descriptors: MW 494.48, ALogP 2.49, HBA 8, HBD 2, PSA 165.85, QED 0.39
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(S(=O)(=O)c1ccc(Br)cc1)C2
InChIKey: PZBUXWCOEYAHJM-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 555.39, ALogP 3.11, HBA 8, HBD 2, PSA 165.85, QED 0.35
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIKey: BMENOBPDHAVZNN-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 521.49, ALogP 2.26, HBA 10, HBD 2, PSA 208.99, QED 0.34
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCc3c(sc(NC(=O)c4ccc([N+](=O)[O-])o4)c3C(N)=O)C2)cc1
InChIKey: OYVHNGDQGUAVQG-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 518.53, ALogP 2.55, HBA 9, HBD 2, PSA 182.92, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc(NC(=O)c4ccc([N+](=O)[O-])o4)c3C(N)=O)C2)cc1
InChIKey: FBUOKKIDSDQNGL-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 20330 nM (pChEMBL 4.690000057220459)
Descriptors: MW 506.52, ALogP 2.36, HBA 9, HBD 2, PSA 175.08, QED 0.36
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
InChIKey: RINXIYJYKQNBAA-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 349.44, ALogP 2.07, HBA 5, HBD 2, PSA 92.5, QED 0.89
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: JWJKODGHEVOCDS-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 10220 nM (pChEMBL 4.989999771118164)
Descriptors: MW 505.97, ALogP 4.31, HBA 7, HBD 3, PSA 147.67, QED 0.35
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C2
InChIKey: KBGOGNLLHWKIHU-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 516.52, ALogP 3.57, HBA 9, HBD 3, PSA 190.81, QED 0.33
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=O)NCc1ccccc1)C2
InChIKey: XBFKODIJWBYQBQ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 18160 nM (pChEMBL 4.739999771118164)
Descriptors: MW 485.55, ALogP 3.34, HBA 7, HBD 3, PSA 147.67, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)N2CCc3c(sc(NC(=O)c4ccc([N+](=O)[O-])s4)c3C(N)=O)C2)cc1
InChIKey: HDXZVALCXUUYAO-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 501.55, ALogP 3.67, HBA 8, HBD 3, PSA 156.9, QED 0.35
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccc(F)cc1)C2
InChIKey: QAXSDZPHOSUWIW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 505.58, ALogP 3.96, HBA 7, HBD 3, PSA 130.6, QED 0.27
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccc(Cl)cc1)C2
InChIKey: AZQALPDEGNCLHY-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 522.03, ALogP 4.48, HBA 7, HBD 3, PSA 130.6, QED 0.26
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)Nc1ccc([N+](=O)[O-])cc1)C2
InChIKey: KQRLCBPQCDHLMU-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 532.59, ALogP 3.73, HBA 9, HBD 3, PSA 173.74, QED 0.24
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(C(=S)NCc1ccccc1)C2
InChIKey: LIGDOCSYDXUCGW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 13240 nM (pChEMBL 4.880000114440918)
Descriptors: MW 501.62, ALogP 3.5, HBA 7, HBD 3, PSA 130.6, QED 0.27
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: IJUHSYTYAVCMSU-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 11720 nM (pChEMBL 4.929999828338623)
Descriptors: MW 510.55, ALogP 2.96, HBA 8, HBD 2, PSA 152.71, QED 0.38
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(S(=O)(=O)c1ccc(Br)cc1)C2
InChIKey: BNMPYMXTXANAEJ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 14220 nM (pChEMBL 4.849999904632568)
Descriptors: MW 571.46, ALogP 3.58, HBA 8, HBD 2, PSA 152.71, QED 0.34
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])s2)sc2c1CCN(S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2
InChIKey: HLCDIOKZBUPWMP-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 537.56, ALogP 2.72, HBA 10, HBD 2, PSA 195.85, QED 0.34
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N2CCc3c(sc(NC(=O)c4ccc([N+](=O)[O-])s4)c3C(N)=O)C2)cc1
InChIKey: IQAVQEIRIHONLQ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 534.6, ALogP 3.02, HBA 9, HBD 2, PSA 169.78, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3c(sc(NC(=O)c4ccc([N+](=O)[O-])s4)c3C(N)=O)C2)cc1
InChIKey: UVKWBMVLXUETGZ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 19050 nM (pChEMBL 4.71999979019165)
Descriptors: MW 522.59, ALogP 2.82, HBA 9, HBD 2, PSA 161.94, QED 0.36
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: VAYPRYDVQOIFMN-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 489.9, ALogP 3.84, HBA 7, HBD 3, PSA 160.81, QED 0.36
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)C2
InChIKey: BUZGMQDQJACSDK-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 19790 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.45, ALogP 3.1, HBA 9, HBD 3, PSA 203.95, QED 0.34
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CCN(C(=O)NCc1ccccc1)C2
InChIKey: MMFJFDQNAMTJKI-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 14080 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.48, ALogP 2.87, HBA 7, HBD 3, PSA 160.81, QED 0.37
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CN5C(=O)[C@@H](NC(=O)OC)C(C)C)OCCO6)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIKey: YMCAVGXTSCNFDE-BBACVFHCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 796.93, ALogP 5.58, HBA 10, HBD 4, PSA 193.1, QED 0.15
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(C)(C)C4)n2)cc(C)c1OCCC(=O)O
InChIKey: ASGACAJDKCOUPX-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.62, ALogP 6.27, HBA 6, HBD 1, PSA 85.45, QED 0.42
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(C)(C)C4)n2)cc(C)c1OCCNCCC(=O)O
InChIKey: KCXHHSKFPMBLOQ-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 511.69, ALogP 5.86, HBA 7, HBD 2, PSA 97.48, QED 0.31
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c(CC(C)C)c2C)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: OYISSSFCGPOJML-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 475.65, ALogP 3.84, HBA 6, HBD 3, PSA 95.86, QED 0.41
Compound (SMILES): Cc1cc(CCC(=O)c2ccc(CC(C)C)s2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: BKGDRMGLOODFKZ-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.6, ALogP 3.23, HBA 6, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): Cc1cc(-c2noc(-c3sc(C)c4c3CCC(C)(C)C4)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: JTLDWYUGGKDBBF-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.63, ALogP 3.75, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CCc1c(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(C)c3)no2)sc(C)c1CC(C)C
InChIKey: KPBIFJBIOKRWRR-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 501.65, ALogP 4, HBA 8, HBD 3, PSA 117.71, QED 0.36
Compound (SMILES): Cc1cc(-c2noc(-c3sc(C)c(CC(C)C)c3C)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: AXAPDELCHKZJAZ-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 487.62, ALogP 3.75, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): Cc1cc(-c2noc(-c3scc(CC(C)C)c3C)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: OVKKFHCTLCSFTN-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 473.6, ALogP 3.44, HBA 8, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): Cc1cc(-c2noc(-c3cc(CC(C)C)c(C)s3)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: BVAJHDUZKISYLF-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 473.6, ALogP 3.44, HBA 8, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): Cc1cc(-c2noc(-c3ccc(CC(C)C)s3)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: ILVRUMFBLNDKTM-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 459.57, ALogP 3.13, HBA 8, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): CCCCc1ccc(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(C)c3)no2)s1
InChIKey: JQGGVDHMJPUDGR-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 459.57, ALogP 3.27, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): CCCc1ccc(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(C)c3)no2)s1
InChIKey: QFHYCYXRORRSRK-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 445.54, ALogP 2.88, HBA 8, HBD 3, PSA 117.71, QED 0.44
Compound (SMILES): CCc1ccc(-c2nc(-c3cc(C)c(OCC(O)CNC(=O)CO)c(C)c3)no2)s1
InChIKey: RKBCKRDSEUUCBO-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 431.51, ALogP 2.49, HBA 8, HBD 3, PSA 117.71, QED 0.48
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(C)(C)C4)n2)cc(C)c1OC[C@@H](C)CO
InChIKey: YVWLDHVWVZWILJ-INIZCTEOSA-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.66, ALogP 6.42, HBA 6, HBD 1, PSA 68.38, QED 0.41
Compound (SMILES): CCCc1sc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c3)no2)c2c1CC(C)(C)CC2
InChIKey: BEEPPDARNOSXDP-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 541.71, ALogP 4.65, HBA 8, HBD 3, PSA 117.71, QED 0.32
Compound (SMILES): CCc1cc(-c2noc(-c3sc(OC)c4c3CCC(C)(C)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: WOOOCCMCMKVQTL-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 529.66, ALogP 3.71, HBA 9, HBD 3, PSA 126.94, QED 0.36
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CCCC2
InChIKey: LPZCEPBYWPEPCI-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.58, ALogP 4.35, HBA 5, HBD 2, PSA 66.76, QED 0.6
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC(C)(C)CC2
InChIKey: BGMDRBZKUOHHHY-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.64, ALogP 4.99, HBA 5, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC(CC)(CC)CC2
InChIKey: HCYALZCSXBDQMK-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 472.69, ALogP 5.77, HBA 5, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC1(CC2)CC1
InChIKey: KWUVQUSVXCJLCZ-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 442.62, ALogP 4.74, HBA 5, HBD 2, PSA 66.76, QED 0.55
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CO)c(C)c2)c2c1CC1(CCCC1)CC2
InChIKey: OHSDLDNBTORZSV-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 470.68, ALogP 5.52, HBA 5, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2c1CC(C)CC2
InChIKey: JSXNFWTXYHSRFK-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.61, ALogP 4.6, HBA 5, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2c1C[C@@H](O)CC2
InChIKey: CXIRFGJKMZZVKK-ZENAZSQFSA-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.58, ALogP 3.32, HBA 6, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2c1C[C@@](C)(O)CC2
InChIKey: FUKYKRAYQQPHTD-LYIYLXCWSA-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.61, ALogP 3.71, HBA 6, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): CCc1sc(C(=O)CCc2cc(C)c(OCC(O)CO)c(C)c2)c2c1C[C@@H](N(C)C)CC2
InChIKey: BNAYGRHAZCJGKP-XJDOXCRVSA-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.65, ALogP 3.89, HBA 6, HBD 2, PSA 70, QED 0.53
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCCC4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: AHMAZHQESFGFID-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 499.63, ALogP 3.63, HBA 8, HBD 3, PSA 117.71, QED 0.39
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(CC)(CC)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: YUHSOKMWCAJTSK-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 555.74, ALogP 5.04, HBA 8, HBD 3, PSA 117.71, QED 0.29
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC3(CC3)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: CFXCKBDYAKGPEE-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.67, ALogP 4.02, HBA 8, HBD 3, PSA 117.71, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC3(CCCC3)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: XXYNQALLTAYNRF-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 553.73, ALogP 4.8, HBA 8, HBD 3, PSA 117.71, QED 0.33
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: PJLPVBWBZXNRJL-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 487.66, ALogP 3.85, HBA 6, HBD 3, PSA 95.86, QED 0.44
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNCCC(=O)O
InChIKey: CRGMVMWZYJXJFT-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 501.69, ALogP 4.81, HBA 6, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CN1CC(C(=O)O)C1
InChIKey: YRZPYAGPAYPWKT-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 513.7, ALogP 4.76, HBA 6, HBD 2, PSA 87.07, QED 0.45
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1CCC(=O)O
InChIKey: RCRWPNBOCUJMCZ-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.6, ALogP 6.02, HBA 3, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): CCc1cc(CCC(=O)c2scc3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: XZYNYUFRYDQRHD-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 487.66, ALogP 3.8, HBA 6, HBD 3, PSA 95.86, QED 0.42
Compound (SMILES): CCc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: SUAICGNLJMSPHH-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4418 nM (pChEMBL 5.360000133514404)
Descriptors: MW 501.69, ALogP 4.11, HBA 6, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): CCc1cc(CCC(=O)c2sc(CC)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: SDXLHVQJWQGFII-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 515.72, ALogP 4.36, HBA 6, HBD 3, PSA 95.86, QED 0.37
Compound (SMILES): CCCc1sc(C(=O)CCc2cc(C)c(OC[C@@H](O)CNC(=O)CO)c(CC)c2)c2c1CC(C)(C)CC2
InChIKey: IXTGTMNBGRADKG-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 529.74, ALogP 4.75, HBA 6, HBD 3, PSA 95.86, QED 0.33
Compound (SMILES): CCc1cc(CCC(=O)c2sc(C(F)(F)F)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: XIXKUPRCFBWXSD-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 555.66, ALogP 4.82, HBA 6, HBD 3, PSA 95.86, QED 0.35
Compound (SMILES): CCc1cc(CCC(=O)c2sc(OC)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: YLJFDDRJFPPSLG-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 517.69, ALogP 3.81, HBA 7, HBD 3, PSA 105.09, QED 0.37
Compound (SMILES): CCc1cc(-c2noc(-c3scc4c3CCC(C)(C)C4)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: VVJISDGXXLNRLA-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 499.63, ALogP 3.7, HBA 8, HBD 3, PSA 117.71, QED 0.41
Compound (SMILES): CCc1cc(-c2noc(-c3sc(C)c4c3CCC(C)(C)C4)n2)cc(C)c1OCC(O)CNC(=O)CO
InChIKey: NQFHQWJVXNDTJB-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 513.66, ALogP 4.01, HBA 8, HBD 3, PSA 117.71, QED 0.4
Compound (SMILES): CCc1cc(-c2noc(-c3sc(CC)c4c3CCC(C)(C)C4)n2)cc(C)c1OC[C@@H](O)CNC(=O)CO
InChIKey: TVOYOGHTHJJTRD-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 527.69, ALogP 4.26, HBA 8, HBD 3, PSA 117.71, QED 0.36
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1O
InChIKey: DNOUMIIJEFXPEV-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.53, ALogP 5.71, HBA 3, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCO
InChIKey: XMGHFPNAYBGQQU-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4447 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.58, ALogP 5.37, HBA 4, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCCO
InChIKey: NDEKKHJRNCEJJH-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.61, ALogP 5.76, HBA 4, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@@H](O)CO
InChIKey: MUJDBLGXPNLFCY-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.61, ALogP 4.74, HBA 5, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OC[C@H](O)CO
InChIKey: MUJDBLGXPNLFCY-LJQANCHMSA-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 430.61, ALogP 4.74, HBA 5, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCN
InChIKey: BMKLTSUONMBGPY-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 8558 nM (pChEMBL 5.070000171661377)
Descriptors: MW 399.6, ALogP 5.34, HBA 4, HBD 1, PSA 52.32, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCNCCO
InChIKey: IIXKDUHXTJKALH-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.65, ALogP 4.96, HBA 5, HBD 2, PSA 58.56, QED 0.4
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCCCNCCO
InChIKey: IRSNCURNEFLCLM-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.68, ALogP 5.35, HBA 5, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CN
InChIKey: CGCHAJLAELEKCS-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.63, ALogP 4.7, HBA 5, HBD 2, PSA 72.55, QED 0.6
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2CCC(C)(C)C3)cc(C)c1OCC(O)CNCCO
InChIKey: BJXYKQSYVBGLCS-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 assessed as membrane-bound 35S-GTPgammaS incubated 30 mins prior to substrate addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.68, ALogP 4.33, HBA 6, HBD 3, PSA 78.79, QED 0.33
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)[nH]c(=O)c2)c(C)c1
InChIKey: LBAWPQWXFPADFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotinylated dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 345.4, ALogP 4.71, HBA 4, HBD 2, PSA 77.91, QED 0.72
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)[nH]c(=O)c1
InChIKey: AVJMXBFLDDLUOG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotinylated dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 356.39, ALogP 4.27, HBA 5, HBD 2, PSA 101.7, QED 0.73
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-].[K+]
InChIKey: FKEDIMSDTKPZNV-IFNWOZJISA-M
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) in DMPC liposomes by surface plasmon resonance analysis
Measurement: Kd = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[K+]
InChIKey: BAYJYBALPIYBQQ-NBTZWHCOSA-M
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): O=C(Nc1cccnc1)c1ccc2c(c1)ncn2CC1CCN(C(=O)c2ccccc2)CC1
InChIKey: UROBXDPDOFZURE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as reduction in NAD level after 48 hrs by LC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 439.52, ALogP 4.24, HBA 5, HBD 1, PSA 80.12, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)c1ccn[nH]1
InChIKey: DHNACMOLCIBKPN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 188.19, ALogP 1.06, HBA 3, HBD 2, PSA 70.67, QED 0.74