lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)NCCCCCCCCC(=O)NCc2cc(CNC(=O)CCCCCCCNC(=O)COc3ccc(C(O)C(=C)CC)c(Cl)c3Cl)cc(C(N)=O)c2)c(Cl)c1Cl
InChIKey: UQYZKFCWWOEUOK-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of GST A1-1
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1047.95
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIKey: KRIXHIHYAWAVJT-SDHSZQHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat brain dopamine transporter
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 403.52, ALogP 4.14, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): Oc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)C[C@@H]2O)cc1
InChIKey: ORUGDEVHISMQAF-KMDXXIMOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 389.5, ALogP 3.83, HBA 4, HBD 3, PSA 61.72, QED 0.6
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCCN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JFUQGOKQNWYPFR-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 557.72, ALogP 1.13, HBA 7, HBD 6, PSA 197.49, QED 0.16
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: TUZNCXRMWDUVNX-BFLUCZKCSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase K96A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.54, ALogP 2.77, HBA 6, HBD 3, PSA 96.35, QED 0.36
Compound (SMILES): CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PAEBEUZTAPIOIO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 384.87, ALogP 4.6, HBA 4, HBD 2, PSA 68.06, QED 0.69
Compound (SMILES): Cc1cnc(OC2CCCCC2)nc1-c1cnc(Nc2ccccn2)s1
InChIKey: LZCHLXVPHWVKTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 367.48, ALogP 4.76, HBA 7, HBD 1, PSA 72.82, QED 0.7
Compound (SMILES): Cc1cc(-c2cnc(Nc3ccccn3)s2)nc(OC2CCCCC2)n1
InChIKey: YEZLWBMZTQEIQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.48, ALogP 4.76, HBA 7, HBD 1, PSA 72.82, QED 0.7
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3ccccc3)CC2)[nH]c2ccc(O)cc12
InChIKey: QGWCKJXCAOSANX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A-23187-stimulated PNML
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.43, ALogP 3.38, HBA 5, HBD 2, PSA 68.8, QED 0.69
Compound (SMILES): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIKey: ORUGDEVHISMQAF-SMIHKQSGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.5, ALogP 3.83, HBA 4, HBD 3, PSA 61.72, QED 0.6
Compound (SMILES): O[C@H]1C[C@H](C(c2ccccc2)c2ccccc2)OC[C@@H]1NCc1ccc2[nH]ccc2c1
InChIKey: OQKKLDHMNWLVNH-KKUQBAQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 412.53, ALogP 4.61, HBA 3, HBD 3, PSA 57.28, QED 0.43
Compound (SMILES): c1csc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)n1
InChIKey: QMUJWFWCDUXRJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 512.69, ALogP 5.63, HBA 7, HBD 3, PSA 88.76, QED 0.27
Compound (SMILES): Cn1c(C(C)(C)C)c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n1-c1ccccc1
InChIKey: ZLYDOKIRSQSMRT-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO-A12 cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.89, ALogP 4.77, HBA 4, HBD 2, PSA 68.06, QED 0.67
Compound (SMILES): Cc1cc(-c2cnc(Nc3cnc(CN4CCN(C)CC4)cn3)s2)nc(OC2CCCCC2)n1
InChIKey: DLIDUXYWQPLFEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.64, ALogP 3.9, HBA 10, HBD 1, PSA 92.19, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC[C@H](Cc2c[nH]cn2)NC(=O)CCCCCCCC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VFJZBZLGBBBPQI-RONNFESSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 738.94, ALogP 2.91, HBA 7, HBD 9, PSA 222.77, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YQBUXOUSHPXETO-LDLFXXLYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 753.91, ALogP 1.2, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)Cc2ccc3ccccc3c2)CC1
InChIKey: SZACOCRLRDPNPP-VWLOTQADSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 592.73, ALogP 0.7, HBA 6, HBD 6, PSA 198.56, QED 0.14
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)CCc2cccc3ccccc23)CC1
InChIKey: ROYQVQQJZIIACW-SANMLTNESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 606.75, ALogP 0.74, HBA 6, HBD 6, PSA 198.56, QED 0.13
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)c(C)c2c1OC(C)(C)C2
InChIKey: JDZDOEGGWHUFAN-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 640.81, ALogP 0.83, HBA 7, HBD 5, PSA 210.29, QED 0.19
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)C3CCNCC3)CC2)c(C(C)C)c1
InChIKey: XKXAXFJNQDWDNX-HKBQPEDESA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 652.91, ALogP 3.9, HBA 6, HBD 4, PSA 148.69, QED 0.21
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c(C(C)C)c1
InChIKey: KSEVHDWJTMMENT-HKBQPEDESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 694.95, ALogP 3.51, HBA 6, HBD 5, PSA 189.77, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NKDXCOMNRCSRHU-MLMSKLGMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 3121.2 nM (pChEMBL 5.510000228881836)
Descriptors: MW 739.88, ALogP 0.81, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(F)cc1F
InChIKey: KUYYTTWJIWYFTJ-WXFUMESZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP450 3A4 transfected in human microsome using DEF fluorogenic substrate
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 483.56, ALogP 3.25, HBA 3, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): CCOC(=O)c1c(N2CCN(c3ccc(Cl)cc3)CC2)[nH]c2ccc(O)cc12
InChIKey: SISHLTPCWXCNEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.88, ALogP 4.03, HBA 5, HBD 2, PSA 68.8, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: VPNIQGRFZCTBEZ-SPTGULJVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant memapsin 1
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 578.74, ALogP 3.03, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: LCVVTZXJWMGXQW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): CCOC(=O)c1c(Nc2ccccc2)[nH]c2ccc(O)cc12
InChIKey: MEFHLUJOWQAOAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A-23187-stimulated PNML
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 296.33, ALogP 3.79, HBA 4, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(Nc2ccc(C)cc2)[nH]c2ccc(O)cc12
InChIKey: LZDQJMYDQZFYTB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A-23187-stimulated PNML
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 310.35, ALogP 4.1, HBA 4, HBD 3, PSA 74.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(C)c2ccccc2)[nH]c2ccc(O)cc12
InChIKey: PUPSFGSGDXDHQE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.38, ALogP 4.22, HBA 4, HBD 3, PSA 74.35, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(C)c2ccccc2)[nH]c2ccccc12
InChIKey: UIIASLWZKUKENL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 308.38, ALogP 4.52, HBA 3, HBD 2, PSA 54.12, QED 0.68
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCOCC3)c(=O)oc12
InChIKey: DZIFZHPCJJNRDT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.3, ALogP 3.65, HBA 6, HBD 1, PSA 81.01, QED 0.6
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: HHNGYTVWOXXKET-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 508.6, ALogP 2, HBA 7, HBD 2, PSA 124.16, QED 0.39
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: KVBOFSFJZOSUGM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 377.43, ALogP 0.31, HBA 7, HBD 2, PSA 118.85, QED 0.68
Compound (SMILES): c1ccc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: VJPQSHDXMIHCLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 505.67, ALogP 6.17, HBA 5, HBD 3, PSA 75.87, QED 0.26
Compound (SMILES): c1ccc(CN2CCC(Nc3ccc4[nH]nc(-c5nc6cc(N7CCC(N8CCCCC8)CC7)ccc6[nH]5)c4c3)CC2)cc1
InChIKey: GGFQIKFJFWLNNJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 588.8, ALogP 6.64, HBA 6, HBD 3, PSA 79.11, QED 0.2
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN)CC2)c(C(C)C)c1
InChIKey: WATXEHGLYJKXOF-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 612.84, ALogP 3.25, HBA 6, HBD 4, PSA 162.68, QED 0.21
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: UVAYEBNBNNJWHZ-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 668.91, ALogP 2.95, HBA 6, HBD 5, PSA 201.06, QED 0.12
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): C=CCN(CC=C)c1[nH]c2ccc(O)cc2c1C(=O)OCC
InChIKey: RRXOJFSNCYSTNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A-23187-stimulated PNML
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 300.36, ALogP 3.23, HBA 4, HBD 2, PSA 65.56, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(-c3ccncc3)s2)c1
InChIKey: ABANLXYNSSVWDG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.37, ALogP 3.25, HBA 6, HBD 2, PSA 89.03, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)[nH]c2n(C)c1=O
InChIKey: BQORHOPXTSANCX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 439.5, ALogP 1.15, HBA 7, HBD 2, PSA 118.85, QED 0.47
Compound (SMILES): O=c1ccn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: ISRBLVQOVMVNRK-KHPPLWFESA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 424.5, ALogP 4.1, HBA 4, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): O=c1ccn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: ISRBLVQOVMVNRK-ZHACJKMWSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase F46A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.5, ALogP 4.1, HBA 4, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCCN)CC2)c(C(C)C)c1
InChIKey: XIXFFEVKOUVTRE-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 626.87, ALogP 3.64, HBA 6, HBD 4, PSA 162.68, QED 0.2
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CN=C(N)N)CC2)c(C(C)C)c1
InChIKey: BTEJJFXSYIBEFP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 640.85, ALogP 2.17, HBA 6, HBD 5, PSA 201.06, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UGZCETYTNPGFGN-XFBWMNOSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 3301.8 nM (pChEMBL 5.480000019073486)
Descriptors: MW 725.86, ALogP 0.42, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IYMUEULNOLBKRK-RRGQHJHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 711.83, ALogP 0.03, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)N2CCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c1
InChIKey: ISJHUGBFRNYINE-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 644.8, ALogP 1.8, HBA 6, HBD 5, PSA 189.77, QED 0.17
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)C3CCNCC3)CC2)c(C(C)C)c1
InChIKey: JEISJIQYKNPETD-YTTGMZPUSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 666.93, ALogP 4.29, HBA 6, HBD 4, PSA 148.69, QED 0.21
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCCN(C(=O)C3CCN(C(=N)N)CC3)CC2)c(C(C)C)c1
InChIKey: UJZLHOJWUWBESX-YTTGMZPUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 708.97, ALogP 3.9, HBA 6, HBD 5, PSA 189.77, QED 0.17
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O
InChIKey: HXGLQQGNMQRHCK-IZZDOVSWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) autophosphorylation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 379.2, ALogP 3.17, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCCO)cc3)nc2c1=O
InChIKey: RIXZGEIPUNENPD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.43, ALogP -0.24, HBA 7, HBD 4, PSA 149.94, QED 0.44
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: GBSVVHYIGKSKJG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 391.45, ALogP 0.71, HBA 7, HBD 2, PSA 118.85, QED 0.6
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1)c1ccco1
InChIKey: USCJBUZPUNRXEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 509.61, ALogP 5.41, HBA 6, HBD 3, PSA 106.08, QED 0.29
Compound (SMILES): Cc1c(NC(=O)Nc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C
InChIKey: KHKRXHSCIHVNHM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.38, ALogP 2.86, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1
InChIKey: NIOHELZQFBGCEO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.73, ALogP 1.07, HBA 6, HBD 5, PSA 142.8, QED 0.41
Compound (SMILES): CC(=O)OCC(CCn1ccc(=O)[nH]c1=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: HOBHLVNTLDSDAT-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 497.6, ALogP 3.69, HBA 6, HBD 2, PSA 93.19, QED 0.24
Compound (SMILES): O=c1ccn(CCC(CO)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: AROLDFLIRWDCKX-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.56, ALogP 3.12, HBA 5, HBD 3, PSA 87.12, QED 0.32
Compound (SMILES): C[C@@H](OCC1(c2ccccc2)CC(N)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NQQVDBGEUDENFZ-XYJCDUHRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 417.39, ALogP 5.86, HBA 2, HBD 1, PSA 35.25, QED 0.62
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3ccccc3Cl)[nH]n2)c1
InChIKey: PKSOTLMRJPMQCC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 300.75, ALogP 4.11, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCC(=O)O)cc3)nc2c1=O
InChIKey: NSXUYBRBIYQDKM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 407.41, ALogP -0.15, HBA 7, HBD 4, PSA 167.01, QED 0.42
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCO)cc3)[nH]c2n(C)c1=O
InChIKey: VNXFJFCNDLPYDS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.4, ALogP -1.1, HBA 8, HBD 3, PSA 139.08, QED 0.51
Compound (SMILES): c1coc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)c1
InChIKey: CSJUXMSRJYHFAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.63, ALogP 5.77, HBA 6, HBD 3, PSA 89.01, QED 0.28
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccccc1
InChIKey: KXDROGADUISDGY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.76, ALogP 0.54, HBA 5, HBD 4, PSA 145.3, QED 0.48
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: VNLJNTQFRVSHJS-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 578.7, ALogP 0.56, HBA 6, HBD 6, PSA 198.56, QED 0.15
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCC2CN
InChIKey: AFTIZGHFDCOQFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [125I]DOI from rat 5HT2C receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 237.3, ALogP 1.7, HBA 4, HBD 1, PSA 53.71, QED 0.87
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(-c2nc3c(=O)n(CCC)c(=O)[nH]c3[nH]2)cc1
InChIKey: YUVZBZJZTFLAGW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 53.8 nM (pChEMBL 7.269999980926514)
Descriptors: MW 433.53, ALogP 2.3, HBA 6, HBD 2, PSA 120.92, QED 0.54
Compound (SMILES): O=c1ccn(CCCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: VSXSPOQXSWUNCD-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase F46A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 453.59, ALogP 4.68, HBA 4, HBD 2, PSA 66.89, QED 0.26
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VSKFZMDOAIUAML-QHCPKHFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 578.7, ALogP 0.56, HBA 6, HBD 6, PSA 198.56, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KYHILABVVZODQF-GZXHTMMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 9592.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 767.94, ALogP 1.59, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2c1=O
InChIKey: KCUXCRYAOFJTTI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor expressed in CHO cells
Measurement: Ki = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 425.47, ALogP 2.29, HBA 6, HBD 3, PSA 129.71, QED 0.44
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)nc2)n1
InChIKey: AZBMSTQSHHAVDB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.4, ALogP 3.91, HBA 6, HBD 1, PSA 98.34, QED 0.68
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)n1C
InChIKey: TXIGMVAVHVXLQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 5.34, HBA 4, HBD 1, PSA 75.25, QED 0.58
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: XRKSOXBAHSPUBD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.51, ALogP 5.46, HBA 5, HBD 1, PSA 83.21, QED 0.56
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)cn2)n1
InChIKey: DNEWRWUHAVFNJE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.43, ALogP 4.32, HBA 5, HBD 1, PSA 89.11, QED 0.67
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(C(F)(F)C(C)C)cn2)n1
InChIKey: MPJNTMGLPUJHMF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.41, ALogP 4.87, HBA 5, HBD 1, PSA 89.11, QED 0.61
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C)c(Cl)c2)n1
InChIKey: UHRJSAKDHQPMAD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at S1P2 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.85, ALogP 4.56, HBA 6, HBD 1, PSA 98.34, QED 0.62
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: LRXBKNKHXCYFNS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 406.51, ALogP 5.46, HBA 5, HBD 1, PSA 83.21, QED 0.56
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nc(C)c(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: NSRYEUXNVMVKLS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 3600 nM (pChEMBL 5.443999767303467)
Descriptors: MW 420.53, ALogP 5.77, HBA 5, HBD 1, PSA 83.21, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)nc2)n1
InChIKey: SWTQAFJPNKNETR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.43, ALogP 4.32, HBA 5, HBD 1, PSA 89.11, QED 0.67
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C(F)(F)F)c(Cl)c2)n1
InChIKey: RZYDSGOZSVUMSW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 455.82, ALogP 5.11, HBA 6, HBD 1, PSA 98.34, QED 0.53
Compound (SMILES): CC(=O)NC(C)C#Cc1ccc(Oc2ccc(OC(C)C)cc2)cc1
InChIKey: KQDZHDLHJAFDCZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1 expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.42, ALogP 4.14, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)c2cccnc21
InChIKey: GEATWBBNAXBKPV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV 1a NS5B RNA polymerase
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 505.58, ALogP 2.08, HBA 9, HBD 3, PSA 159.82, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: Ki > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 358.45, ALogP 3.88, HBA 4, HBD 2, PSA 76.82, QED 0.55
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12
InChIKey: YWTBGJGMTBHQTM-IBGZPJMESA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of myristoylated wild type AKT3 expressed in HEK293T cells by in vitro immunoprecipitation kinase assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 397.48, ALogP 4.36, HBA 4, HBD 3, PSA 92.61, QED 0.4
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4nc(Cl)ccc4n3)CC2)cc1
InChIKey: AGMWTWZTMQSDHF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 362.26, ALogP 3.36, HBA 5, HBD 0, PSA 36.67, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(Br)c3n2)CC1
InChIKey: BSDZATNMASVMIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.33, ALogP 3.74, HBA 5, HBD 0, PSA 33.01, QED 0.65
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: MYXSLNKSJWBHRW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.43, ALogP 4.39, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4ccncc4n3)CC2)cc1
InChIKey: GHAOYUDOVIKTMJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4cccnc4n3)CC2)cc1
InChIKey: RISVNNDOXVACCB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 311.36, ALogP 2.19, HBA 5, HBD 0, PSA 36.67, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(I)c3n2)CC1
InChIKey: KESPBTDDQDBERC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.33, ALogP 3.58, HBA 5, HBD 0, PSA 33.01, QED 0.56
Compound (SMILES): Cc1cc(CCCCCC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: NKSKKQUVMKMSNK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 432.56, ALogP 6.95, HBA 4, HBD 1, PSA 76.22, QED 0.37
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(F)c2)n1
InChIKey: RGRPJHZDSBBQRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 384.41, ALogP 4.66, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): CCCCC12CCC(=O)C(C)=C1c1ccc(O)cc1C2
InChIKey: BLNDUDURVVLSLJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.37, ALogP 4.26, HBA 2, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C3CCCC3)C2=O)CC1
InChIKey: DJFTUKCLDFIJPC-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatal membrane
Measurement: Ki = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 456.59, ALogP 2.03, HBA 6, HBD 1, PSA 82.19, QED 0.45
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4nc(N5CCCCC5)ccc4n3)CC2)cc1Cl
InChIKey: ACHQQXOLWIKHRK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.4, ALogP 4.35, HBA 6, HBD 0, PSA 39.91, QED 0.6
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(Cl)c2)n1
InChIKey: AOXVYFLXNZEUPI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 400.86, ALogP 5.17, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
InChIKey: BIARYCFROFVWEW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 310.38, ALogP 2.8, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1Cl
InChIKey: CVPLGARGNFQLNC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor D4.4 in CHO cell membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 361.28, ALogP 3.96, HBA 4, HBD 0, PSA 23.78, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3ccccc3n2)CC1
InChIKey: QGLGNPCWSBQHAU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Activity at human D4.4 receptor expressed in CHOK1 cells assessed as stimulation of [35S]GTP-gammaS binding
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 322.41, ALogP 2.67, HBA 5, HBD 0, PSA 33.01, QED 0.74
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZGERSFAPNYTHQM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Activity at S1P2 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.46, ALogP 5.39, HBA 4, HBD 1, PSA 76.22, QED 0.65
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: XFZAVJIHTVSJPW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.41, ALogP 5.54, HBA 5, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIKey: HTFJTFNEBQAXGE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.44, ALogP 4.82, HBA 5, HBD 1, PSA 85.45, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccccc1)[C@H]1CCC[C@@H](CN(C(=O)c2ccc(F)cc2)c2cccc(OCCN3CCCC3)c2)C1
InChIKey: JEOIMYUIHSWTEE-NDKRRWIDSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 613.82, ALogP 7.58, HBA 4, HBD 0, PSA 53.09, QED 0.22
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
InChIKey: NSWRCNIUQFRZFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C(F)(F)F
InChIKey: BBJJPZVEFXGVBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.39, ALogP 5.15, HBA 5, HBD 1, PSA 85.45, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C(F)(F)F
InChIKey: MUKUBBMIKFMHNH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.36, ALogP 4.76, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1
InChIKey: IMQBTGWOTKESLU-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 709.52, ALogP 8.56, HBA 4, HBD 0, PSA 53.09, QED 0.19
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc(Cl)c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCCC2)c1
InChIKey: YWSRNMSVJIDYNV-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 723.54, ALogP 8.95, HBA 4, HBD 0, PSA 53.09, QED 0.19
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(-c3ccccc3)c2)n1
InChIKey: WRRMPYACQDSPSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from rat brain recombinant mGluR5 expressed in HEK293T cells by scintillation counting
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 288.35, ALogP 4.31, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCC12CCC(=O)C(c3ccccc3)=C1c1ccc(O)cc1C2
InChIKey: JTOVSRDMFFEVOJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 332.44, ALogP 5.4, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): Fc1ccc(N2CCN(Cc3cn4nc(Cl)ccc4n3)CC2)cc1
InChIKey: KLWCGZRXATXKMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(long) in CHO cell membrane
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 345.81, ALogP 2.84, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: VQPXDLUPXBLILC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.48, ALogP 5.78, HBA 4, HBD 1, PSA 76.22, QED 0.58
Compound (SMILES): Cc1cc(CCCC(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZSPIRWTWXYOJOE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at S1P4 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 6.17, HBA 4, HBD 1, PSA 76.22, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(-c4ccccc4)c3n2)CC1
InChIKey: LNEZIIGVFFLLQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine receptor D2(short) in CHO cell membrane
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 412.54, ALogP 4.64, HBA 5, HBD 0, PSA 33.01, QED 0.48
Compound (SMILES): O=C(c1ccc(F)cc1)N(CC1CCCC(N(Cc2cccc([N+](=O)[O-])c2)C(=O)C(Cl)(Cl)Cl)C1)c1cccc(OCCN2CCCC2)c1
InChIKey: BDLIUAXYTCOMLC-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Inhibition of [125]I-motilin binding to rabbit motilin receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 720.07, ALogP 7.81, HBA 6, HBD 0, PSA 96.23, QED 0.11
Compound (SMILES): CCCCC12CCC(=O)C(C#N)=C1c1ccc(O)cc1C2
InChIKey: ZBWHGLHMTURFIN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 281.36, ALogP 3.76, HBA 3, HBD 1, PSA 61.09, QED 0.92
Compound (SMILES): CCCCC12CCC(=O)C(C(F)(F)F)=C1c1ccc(O)cc1C2
InChIKey: ZMSBWTFEDUQTFL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 324.34, ALogP 4.8, HBA 2, HBD 1, PSA 37.3, QED 0.87