lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1sc2ccccc2n1CCCN1CCN(C2CCCCC2)CC1
InChIKey: KUIPFHRLGGNMLR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 359.54, ALogP 3.4, HBA 5, HBD 0, PSA 28.48, QED 0.82
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OWTGMPPCCUSXIP-VAKJOQIWSA-J
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at P2Y2 receptor expressed in human 1321 cells by calcium mobilization assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 790.31, ALogP -4.19, HBA 21, HBD 10, PSA 404.45, QED 0.08
Compound (SMILES): C[n+]1ccc(-c2ccc(F)cc2)cc1.[I-]
InChIKey: DWMLJVWCAOQCBT-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 51300 nM (pChEMBL 4.289999961853027)
Descriptors: MW 188.22, ALogP 2.32, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): C[n+]1ccc(-c2ccc(Cl)cc2)cc1.[I-]
InChIKey: VHWPJZHHPPASSD-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 204.68, ALogP 2.83, HBA 0, HBD 0, PSA 3.88, QED 0.63
Compound (SMILES): Cc1cc(-c2cc[n+](C)cc2)ccc1O.[I-]
InChIKey: XCDBGAMQIXVXMT-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 200.26, ALogP 2.19, HBA 1, HBD 1, PSA 24.11, QED 0.7
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(c1ccccc1)c1ccccc1
InChIKey: PFTUGVQFOKWUOS-YTTGMZPUSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 529.71, ALogP 7.37, HBA 4, HBD 1, PSA 52.32, QED 0.15
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: QBWAJZHPSIDRDI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.87, ALogP 3.32, HBA 6, HBD 1, PSA 78.88, QED 0.74
Compound (SMILES): COc1ccc2nc(NCCCCCN3CCN(c4ccccc4OC)CC3)ccc2c1
InChIKey: UNSUPNNISFRVRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 434.58, ALogP 4.66, HBA 6, HBD 1, PSA 49.86, QED 0.47
Compound (SMILES): COc1ccc2nc(NCCCN3CCN(c4ccccc4OC)CC3)ccc2c1
InChIKey: CLSTUXZWWDGEKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 406.53, ALogP 3.88, HBA 6, HBD 1, PSA 49.86, QED 0.57
Compound (SMILES): COc1ccc2nc(NCCCCN3CCN(c4ccccc4OC)CC3)ccc2c1
InChIKey: RRPRNLNNCGETJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 420.56, ALogP 4.27, HBA 6, HBD 1, PSA 49.86, QED 0.52
Compound (SMILES): COc1ccc2nc(NCCN3CCN(c4ccccc4OC)CC3)ccc2c1
InChIKey: PWZZWUOXMRWZOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.5, ALogP 3.49, HBA 6, HBD 1, PSA 49.86, QED 0.66
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1SCC(=O)O
InChIKey: HLGHNIDFCLZGPX-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.86, ALogP 5.12, HBA 4, HBD 1, PSA 73.98, QED 0.62
Compound (SMILES): O=C(O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIKey: ARCPLVXZOVIARQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 314.29, ALogP 3.34, HBA 4, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): O=C(O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: JISYUXULRDZARX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 320.32, ALogP 3.4, HBA 5, HBD 1, PSA 63.08, QED 0.69
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(SCc2ccccc2)C1O
InChIKey: XESIDOYGJXCFLE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 380.47, ALogP 3.79, HBA 5, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(OCc2ccccc2)C1O
InChIKey: RFAXVFOZRRTRTE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.4, ALogP 3.07, HBA 5, HBD 1, PSA 72.83, QED 0.91
Compound (SMILES): COc1cccc2c1C(=O)C1=C(OC(C)(C)C=C1)C2=O
InChIKey: QMGSLQUQZVBKNH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 270.28, ALogP 2.69, HBA 4, HBD 0, PSA 52.6, QED 0.79
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2cc(OC)cc(OC)c2)c1
InChIKey: JRKBOIXWAUQLJK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.48, ALogP 5.11, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): CC1(C)C=CC2=C(O1)C(=O)c1ccc(O)cc1C2=O
InChIKey: SLWJFWIOTNQVQL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 256.26, ALogP 2.39, HBA 4, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): Cc1cc(COc2cccc([C@@]3(C(=O)NCc4ccccc4)C[C@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: MNWRESBWEYCTLP-SVEHJYQDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.55, ALogP 4.2, HBA 5, HBD 3, PSA 100.55, QED 0.26
Compound (SMILES): Cc1cc(COc2cccc([C@@]3(C(=O)OC(C)C)C[C@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: VSJXDGBUEWZGHU-OFVILXPXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.49, ALogP 3.84, HBA 6, HBD 2, PSA 97.75, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncnc1
InChIKey: MDBBPOZQZACUGK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 400.36, ALogP 4.31, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(NCCCN2CCOCC2)nc1
InChIKey: RETBYBLRWLXQHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 542.56, ALogP 4.44, HBA 7, HBD 3, PSA 108.48, QED 0.34
Compound (SMILES): CCC(COC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: CWNKUKVWCWLOSD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 343.47, ALogP 5.22, HBA 4, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): CCC(C)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C
InChIKey: CZVIQHWCCHQPPN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 313.44, ALogP 5.59, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3ccccn3)n2)CC1
InChIKey: VBPKAULCBBOHDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 378.44, ALogP 0.91, HBA 8, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): O=c1oc2ccccc2n1CCN1CCN(C2CCCCC2)CC1
InChIKey: CKIRCWNMBOKGBF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 329.44, ALogP 2.54, HBA 5, HBD 0, PSA 41.62, QED 0.86
Compound (SMILES): O=c1sc2ccccc2n1CCN1CCN(C2CCCCC2)CC1
InChIKey: DIBZOKFDPDYODL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain homogenate
Measurement: Ki = 4.66 nM (pChEMBL 8.329999923706055)
Descriptors: MW 345.51, ALogP 3.01, HBA 5, HBD 0, PSA 28.48, QED 0.85
Compound (SMILES): C[n+]1ccc(-c2cccc(O)c2)cc1.[I-]
InChIKey: DEBWQUAPPZHANU-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 186.23, ALogP 1.88, HBA 1, HBD 1, PSA 24.11, QED 0.68
Compound (SMILES): C[n+]1ccc(-c2ccc(O)cc2)cc1.[I-]
InChIKey: WPMPYSRTMXENDC-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 186.23, ALogP 1.88, HBA 1, HBD 1, PSA 24.11, QED 0.68
Compound (SMILES): Cc1ccccc1-c1cc[n+](C)cc1.[I-]
InChIKey: OXWBVYBQMQCRCA-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 184.26, ALogP 2.49, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: LYXKAOOQSNYNDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.84, ALogP 6.61, HBA 4, HBD 1, PSA 51.85, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCC2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: QODLVTGNLXQJER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 396.92, ALogP 4.93, HBA 4, HBD 1, PSA 51.85, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNc2ccc3ccccc3n2)CC1
InChIKey: NDSLVUAKDPZOID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 404.56, ALogP 4.65, HBA 5, HBD 1, PSA 40.63, QED 0.53
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: QVRBOJREASCNET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.88, ALogP 3.76, HBA 5, HBD 1, PSA 55.09, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccc3ccccc3n2)CC1
InChIKey: QOBDMGBFOCZPDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.5, ALogP 3.87, HBA 5, HBD 1, PSA 40.63, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCNc2ccc3ccccc3n2)CC1
InChIKey: SVLOMAHKFFJJIC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.53, ALogP 4.26, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): CCOc1cc(N(CC)CC)ccc1/C=C1\C(=O)N(c2nnn[nH]2)N=C1C
InChIKey: POUPBRUMWZTQIQ-GDNBJRDFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 369.43, ALogP 2.25, HBA 7, HBD 1, PSA 99.6, QED 0.75
Compound (SMILES): COC1C2=C(OC(C)(C)C1O)C(=O)c1ccccc1C2=O
InChIKey: HCCKKIVPDGYCSX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.3, ALogP 1.5, HBA 5, HBD 1, PSA 72.83, QED 0.85
Compound (SMILES): CC1=NN(c2nnn[nH]2)C(=O)/C1=C\c1cc(Cl)c(O)c(Cl)c1
InChIKey: KGZRLNLISWUXBJ-UQCOIBPSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.14, ALogP 2.02, HBA 6, HBD 2, PSA 107.36, QED 0.81
Compound (SMILES): CC1(C)C=CC2=C(O1)C(=O)c1cccc(O)c1C2=O
InChIKey: HSXZMRFWNYJCEM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 256.26, ALogP 2.39, HBA 4, HBD 1, PSA 63.6, QED 0.77
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(N2CCOCC2)C1O
InChIKey: IOIBZYVYMUNJAS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 343.38, ALogP 1.19, HBA 6, HBD 1, PSA 76.07, QED 0.83
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2cccc(OC)c2OC)c1
InChIKey: DNMIEUYXHWQBLV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.48, ALogP 5.11, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2ccc(OC)c(OC)c2)c1
InChIKey: IPXHDKAGTKPTNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 377.48, ALogP 5.11, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: ROAQTOJEPYCOEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.39, ALogP 4.28, HBA 5, HBD 4, PSA 122.03, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: RTGBHFYSFQEMPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 604.64, ALogP 6.2, HBA 7, HBD 4, PSA 114.52, QED 0.2
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C(C)(C)O)cc2C)c1C
InChIKey: ALRZAQSBUOSIIL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.52, ALogP 5.9, HBA 4, HBD 1, PSA 51.58, QED 0.66
Compound (SMILES): CN1CCN(CC(=O)Nc2cc(-n3cccn3)nc(-c3nccs3)n2)CC1
InChIKey: PSCBVZXHPONWAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 384.47, ALogP 0.97, HBA 9, HBD 1, PSA 92.07, QED 0.7
Compound (SMILES): COc1cc2ncc(F)c(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC
InChIKey: TVAPQTUGLKOYAA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.93, ALogP 7.24, HBA 5, HBD 1, PSA 69.68, QED 0.26
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1C(N)=O
InChIKey: UTUQVVOKHILSBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.94, ALogP 6.19, HBA 5, HBD 2, PSA 103.54, QED 0.29
Compound (SMILES): C[n+]1ccc(-c2ccccc2)cc1.[I-]
InChIKey: RFDFRDXIIKROAI-UHFFFAOYSA-M
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 170.24, ALogP 2.18, HBA 0, HBD 0, PSA 3.88, QED 0.58
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1c(C)ccc1C
InChIKey: JMCHMHBQWJRNCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 480.83, ALogP 5.68, HBA 5, HBD 1, PSA 55.09, QED 0.52
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1cccc1
InChIKey: DZZPFYHXNFYVEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 528.65, ALogP 7.17, HBA 4, HBD 1, PSA 51.85, QED 0.3
Compound (SMILES): NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: BZVJOYBTLHNRDW-UHFFFAOYSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Gardos channel in human RBC assessed as inhibition of ionomycin-stimulated [86Rb] efflux
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 259.35, ALogP 3.94, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCNc2ccc3ccccc3n2)CC1
InChIKey: ISKNGKGHADBDHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 362.48, ALogP 3.48, HBA 5, HBD 1, PSA 40.63, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3cc(C(=O)O)ccc3C)nc2c1
InChIKey: MDYRCEZNRQFYDB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B by malachite green assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 371.42, ALogP 3.31, HBA 5, HBD 3, PSA 104.31, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(CCNc2ccc3cc([N+](=O)[O-])ccc3n2)CC1
InChIKey: BRNCBKSQFYMZBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells after 120 mins
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.47, ALogP 3.39, HBA 7, HBD 1, PSA 83.77, QED 0.47
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)ccc1OC
InChIKey: VBJIZZHUMIPHSQ-XFFZJAGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 328.33, ALogP 1.41, HBA 7, HBD 1, PSA 105.59, QED 0.83
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)cc(Cl)c1OCC
InChIKey: GRDZVCWWMQAQNS-WDZFZDKYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.8, ALogP 2.46, HBA 7, HBD 1, PSA 105.59, QED 0.78
Compound (SMILES): C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CZWCKYRVOZZJNM-USOAJAOKSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-expressing Sf9 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 368.5, ALogP 3.71, HBA 4, HBD 1, PSA 80.67, QED 0.59
Compound (SMILES): Cc1ccc(CN[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: BAOSLOOKYHKWIN-YADHBBJMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 461.53, ALogP 4.27, HBA 3, HBD 3, PSA 70.23, QED 0.58
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1
InChIKey: GBBLAQWZTIUWTK-OALUTQOASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 481.9, ALogP 3.95, HBA 3, HBD 3, PSA 87.3, QED 0.58
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QWEZKLSVOAPQTD-UZVSRGJWSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 394.57, ALogP 5.46, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1
InChIKey: LZJXRGACEWFHIR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 313.44, ALogP 5.67, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): CCc1c(OC(CC)CC)cc(C)nc1Oc1c(C)cc(C)cc1C
InChIKey: VTFYRTOBOOBDCA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 341.5, ALogP 6.24, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): NC(=O)c1ccc(-c2cnc(CCCc3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: DFDJBNNGJXQWLO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 383.45, ALogP 4.68, HBA 4, HBD 1, PSA 82.01, QED 0.5
Compound (SMILES): CC(C)c1cc(C(=O)c2ccccc2)c(O)c(O)c1O
InChIKey: DZEBXWALUCQUJM-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 protein by ELISA
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 272.3, ALogP 3.16, HBA 4, HBD 3, PSA 77.76, QED 0.59
Compound (SMILES): CC(C)c1cc(C(=O)c2ccc(Oc3ccccc3)cc2)c(O)c(O)c1O
InChIKey: BPCUAEBLJFPRKL-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 protein by ELISA
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.4, ALogP 4.95, HBA 5, HBD 3, PSA 86.99, QED 0.44
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: UIJXGPCJCPYGCE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 426.47, ALogP 5.4, HBA 6, HBD 0, PSA 82.29, QED 0.28
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(C(F)(F)F)o1
InChIKey: JWRIESPUDCBNRV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 375.35, ALogP 5.09, HBA 4, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: KZQIICDCAZJBDW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 412.45, ALogP 5.01, HBA 6, HBD 0, PSA 82.29, QED 0.31
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: QIGOZYRJSSHXPC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 424.46, ALogP 6.09, HBA 4, HBD 1, PSA 81.47, QED 0.29
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)c4onc(N)c34)cc2)c1
InChIKey: OXMCZDPSWSPJAN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 475.52, ALogP 5, HBA 6, HBD 3, PSA 105.65, QED 0.38
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1ccc2ccccc2c1
InChIKey: WLFWXICIKWNJNQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 398.42, ALogP 5.58, HBA 4, HBD 1, PSA 81.47, QED 0.34
Compound (SMILES): Cc1cccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)c1
InChIKey: DYBNDDUPOMALHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 516.61, ALogP 4.39, HBA 9, HBD 1, PSA 83.59, QED 0.37
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c2c(N)noc12
InChIKey: SWNPCLQLHUWVAZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 406.42, ALogP 5.18, HBA 5, HBD 3, PSA 102.41, QED 0.43
Compound (SMILES): Cc1ccc(-n2c(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3n3c4ccccc4nc23)cc1
InChIKey: QITZXRIRYBIUIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 516.61, ALogP 4.39, HBA 9, HBD 1, PSA 83.59, QED 0.37
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: UTRWIKREJCMOST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 362.36, ALogP 4.86, HBA 4, HBD 3, PSA 93.18, QED 0.49
Compound (SMILES): CN1C(=O)C2C(c3ccncc3N2C)N(C)C1=O
InChIKey: REAWCTOZHAQDRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293T cells
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 246.27, ALogP 0.46, HBA 4, HBD 0, PSA 56.75, QED 0.67
Compound (SMILES): Nc1noc2cccc(-c3ccc(NC(=O)Nc4cccc([N+](=O)[O-])c4)cc3)c12
InChIKey: SECLOTHQGDJSCB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.37, ALogP 4.63, HBA 6, HBD 3, PSA 136.32, QED 0.34
Compound (SMILES): Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Cl)cc2)cc1
InChIKey: QNYNFUREPOMYSY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human recombinant Abl by cell free assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 416.29, ALogP 5.21, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): Oc1c(Br)cc2[nH]c3cnccc3c2c1Br
InChIKey: UNIUKKWPGRGSRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.99, ALogP 3.95, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NCc1ccc(Cl)cc1
InChIKey: PXLJHQVPKCBLFJ-PMACEKPBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 467.92, ALogP 4.31, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-LUJOEAJASA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCCC[C@@H]1NCc1ccc(Cl)cc1Cl
InChIKey: FYEUXDMHYSOTOL-PMACEKPBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 7860 nM (pChEMBL 5.110000133514404)
Descriptors: MW 502.36, ALogP 4.96, HBA 3, HBD 3, PSA 70.23, QED 0.5
Compound (SMILES): C[C@H](C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WQUYUZJNAIWNRJ-JWWUQCTPSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.53, ALogP 3.7, HBA 3, HBD 3, PSA 77.76, QED 0.7
Compound (SMILES): CCc1cc(OC(CC)CC)c(C)c(Oc2c(C)cc(C)cc2C)n1
InChIKey: HSDGOVYHDBGUNQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 341.5, ALogP 6.24, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DGABKXLVXPYZII-PLYQRAMGSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DGABKXLVXPYZII-SIBKNCMHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): NC(=O)c1ccc(-c2cnc(C(O)CCc3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: FKFBXPZGTOGOKT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 4.17, HBA 5, HBD 2, PSA 102.24, QED 0.49
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncc(I)o1
InChIKey: QZPWTLHYARLRIF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.25, ALogP 4.67, HBA 4, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OCc2ccccc2)cc1
InChIKey: HJHGFKUKJRDKON-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.37, ALogP 4.3, HBA 5, HBD 1, PSA 105.26, QED 0.51
Compound (SMILES): O=C(CCc1ccc(COc2ccccc2)cc1)c1ncco1
InChIKey: RZMDLMIOVIZEME-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 307.35, ALogP 4.07, HBA 4, HBD 0, PSA 52.33, QED 0.62
Compound (SMILES): CSc1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: LVKVLGHGXGMKDS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.42, ALogP 4.88, HBA 4, HBD 0, PSA 43.1, QED 0.48
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OC(F)(F)F)c4onc(N)c34)cc2)c1
InChIKey: SKANDNUVNSHDDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.39, ALogP 6.07, HBA 5, HBD 3, PSA 102.41, QED 0.32
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ACGOMTBIEIVSSK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 417.25, ALogP 5.73, HBA 4, HBD 1, PSA 81.47, QED 0.41
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1
InChIKey: NERIOWKHAYAGPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 571.47, ALogP 5.38, HBA 9, HBD 1, PSA 83.59, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cc(Cl)cc5Cl)c5nc6ccccc6n5c4n3)cc2)CC1
InChIKey: LSUOLDVCRALNRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 605.92, ALogP 6.04, HBA 9, HBD 1, PSA 83.59, QED 0.26
Compound (SMILES): O=C(CO/N=[N+](\[O-])N1CCCC1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: ZMBLKJNXJLBMMG-SGEDCAFJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE by Ellman's assay
Measurement: IC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 426.52, ALogP 2.94, HBA 6, HBD 2, PSA 104.92, QED 0.28
Compound (SMILES): CN1C(=O)C2C(c3ncccc3N2C)N(C)C1=O
InChIKey: LFUCBZCFKRZWDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 246.27, ALogP 0.46, HBA 4, HBD 0, PSA 56.75, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(-c3cccc4onc(N)c34)cc2)c1
InChIKey: GUKDQMJDSRANAC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.4, ALogP 4.73, HBA 5, HBD 3, PSA 102.41, QED 0.48
Compound (SMILES): CN1C(=O)C2Nc3cnccc3C2N(C)C1=O
InChIKey: FLMROXMSJMMNTH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in HEK293T cells
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 232.24, ALogP 0.44, HBA 4, HBD 1, PSA 65.54, QED 0.7
Compound (SMILES): Cc1cc(C)c(CN[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: LJMMAXXYHXNERX-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.56, ALogP 4.58, HBA 3, HBD 3, PSA 70.23, QED 0.55
Compound (SMILES): Cc1ccc(CN(C)[C@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: TVEKYYHXQZFAMC-GOTSBHOMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of radiolabeled MCP1 from human CCR2 in PBMCs
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 475.56, ALogP 4.61, HBA 3, HBD 2, PSA 61.44, QED 0.61
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GRQROVWZGGDYSW-IFJDUOSNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 406.61, ALogP 4.57, HBA 4, HBD 2, PSA 66.76, QED 0.67
Compound (SMILES): C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QYYDXDSPYPOWRO-AYTZMJRQSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 378.55, ALogP 4.09, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QWEZKLSVOAPQTD-BSWAIDMHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in CHO cells by luciferase assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.57, ALogP 5.46, HBA 2, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): NC(=O)c1cccc(-c2cnc(CCCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: ZRUPLLLHYVRUHQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.45, ALogP 4.68, HBA 4, HBD 1, PSA 82.01, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-UZVSRGJWSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 26540 nM (pChEMBL 4.579999923706055)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): NC(=O)c1cccc(-c2cnc(C(O)CCc3ccc(-c4ccccc4)cc3)o2)n1
InChIKey: FPTLNKNHISNULV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.45, ALogP 4.17, HBA 5, HBD 2, PSA 102.24, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)nc1
InChIKey: VALWJNCGKALXHT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 414.42, ALogP 5.04, HBA 6, HBD 1, PSA 102.52, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2cnc(CCCc3ccc(-c4ccccc4)cc3)o2)nc1
InChIKey: CNROCKYATXZRPI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.44, ALogP 5.28, HBA 4, HBD 1, PSA 76.22, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)nc1
InChIKey: XUJRWBUMTJLOOW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 428.44, ALogP 5.13, HBA 7, HBD 0, PSA 91.52, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)n1
InChIKey: OBWHVJOVCOXSAT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.42, ALogP 5.04, HBA 6, HBD 1, PSA 102.52, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(Oc4ccccc4)cc3)o2)n1
InChIKey: VNVAAYMDDHBABB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.44, ALogP 5.13, HBA 7, HBD 0, PSA 91.52, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: ISDOBRKFHOTWSA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 355.42, ALogP 3.56, HBA 5, HBD 0, PSA 77.24, QED 0.63
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1OCc1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: JWZVSOAABRQMJR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human SKBR3 cells by tritiated water release assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 427.8, ALogP 4.99, HBA 6, HBD 1, PSA 124.61, QED 0.42
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)c1ncc(C(=O)C(F)(F)F)o1
InChIKey: FPVSXZPXMYVAQM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.33, ALogP 4.9, HBA 4, HBD 0, PSA 60.17, QED 0.58
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(F)c4onc(N)c34)cc2)c1
InChIKey: XNBVSEDVGAYNCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.38, ALogP 5.31, HBA 4, HBD 3, PSA 93.18, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1
InChIKey: NNGZQFMEUDKRPM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 348.4, ALogP 3.86, HBA 4, HBD 0, PSA 63.41, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(OCCCN4CCCCC4)cc3)nc2n2c3ccccc3nc12
InChIKey: HHFKFLKVLVSVDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 573.7, ALogP 6.2, HBA 9, HBD 1, PSA 89.58, QED 0.22
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)ccc1OCCCN1CCN(C)CC1
InChIKey: XIAPVNDAOMFCDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 618.74, ALogP 4.97, HBA 11, HBD 1, PSA 102.05, QED 0.23
Compound (SMILES): COc1cc(Nc2ncc3c(=O)n(-c4c(C)cccc4C)c4nc5ccccc5n4c3n2)cc(OC)c1OCCCN1CCN(C)CC1
InChIKey: IOGHGRWQKSUBIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 648.77, ALogP 4.98, HBA 12, HBD 1, PSA 111.28, QED 0.2