lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1CCN(C2Cc3cccc4cccc2c34)CC1
InChIKey: OGLIFFKVFKYPEO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in HEK293 cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.95, ALogP 6.76, HBA 1, HBD 1, PSA 19.03, QED 0.39
Compound (SMILES): c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1
InChIKey: JTKFRFMSUBOCIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): c1ccc2c(-c3nc4c(N5CCOCC5)cccc4[nH]3)[nH]nc2c1
InChIKey: RADDUEWPZUIFNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 319.37, ALogP 2.94, HBA 4, HBD 2, PSA 69.83, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)cc4)n3)cc2)C1
InChIKey: ZYJFERBFOURDFL-OPAMFIHVSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 5.19, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIKey: AEINVRKYWDZAKS-UZUQRXQVSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 5.58, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)CCN)cc2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: IUZFOKCCMJNLLQ-QHCPKHFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 543.69, ALogP 0.73, HBA 7, HBD 6, PSA 197.49, QED 0.17
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(Cc4cccc5ccccc45)CC3)c2c1
InChIKey: IFANUTQMGTZRMI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.46, ALogP 5.84, HBA 1, HBD 1, PSA 19.03, QED 0.49
Compound (SMILES): Fc1ccc2[nH]cc(C3CCN(CC4CCCCCCC4)CC3)c2c1
InChIKey: BBBYVYIYJFRBCC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from ORL1 receptor expressed in HEK293 cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 342.5, ALogP 5.85, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): c1ccc2c(-c3nc4cc(N5CCOCC5)ccc4[nH]3)[nH]nc2c1
InChIKey: UUMSDVQHQXYOFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.37, ALogP 2.94, HBA 4, HBD 2, PSA 69.83, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]c(-c4[nH]nc5ccccc45)nc3c2)CC1
InChIKey: RBOQJYWZBIOHKR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 332.41, ALogP 2.86, HBA 4, HBD 2, PSA 63.84, QED 0.59
Compound (SMILES): O=C(O)C[C@@H]1CN[C@@H](c2ccc(-c3noc(-c4ccc(CCC(F)(F)F)cc4)n3)cc2)C1
InChIKey: QMNAPCZIOKPJDQ-DNVCBOLYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]S1P from human S1P2 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.44, ALogP 5.02, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): Cc1c(O)nc(Sc2ccc(F)cc2F)nc1Cc1c(F)cccc1F
InChIKey: KUFNFQHBXOOMBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity against wild type HIV1 NL4-3 in MT4 cells by MTT assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 380.37, ALogP 4.79, HBA 4, HBD 1, PSA 46.01, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc2c1
InChIKey: MZEOWSVWCPCLAR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.53, ALogP 5.58, HBA 4, HBD 2, PSA 63.84, QED 0.41
Compound (SMILES): Fc1cccc2c(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)[nH]nc12
InChIKey: NQEUWNINQFWRML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of VEGFR2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 418.52, ALogP 4.7, HBA 4, HBD 2, PSA 63.84, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: UEFZKRWCBHMIDQ-UPVQGACJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.49, ALogP 5.06, HBA 4, HBD 1, PSA 64.4, QED 0.44
Compound (SMILES): COc1cccc(-c2nc(SC)nc3sc(C(=O)NC(C)(C)C)c(N)c23)c1
InChIKey: DVSFSADBOJYPGF-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  19100 nM (pChEMBL 4.718999862670898)
Descriptors: MW 402.55, ALogP 4.2, HBA 7, HBD 2, PSA 90.13, QED 0.5
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=C(N)N)CC2)c(C(C)C)c1
InChIKey: BBSZLQMSIMSHSW-NDEPHWFRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 654.88, ALogP 2.56, HBA 6, HBD 5, PSA 201.06, QED 0.16
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIKey: VBKUOMYCYPUADB-SANMLTNESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 610.78, ALogP 1.45, HBA 6, HBD 6, PSA 198.56, QED 0.16
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCN=C(N)N)CC2)cc1
InChIKey: WVAPDSKWUGJHOT-DEOSSOPVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 598.77, ALogP 0.88, HBA 6, HBD 5, PSA 201.06, QED 0.18
Compound (SMILES): N=C(N)NCCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: USBBTJRFWQTEPV-SANMLTNESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 604.74, ALogP 1.07, HBA 6, HBD 6, PSA 198.56, QED 0.14
Compound (SMILES): CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(C)c(Br)c3)c2c1
InChIKey: IFNSWWMCNCFUKV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.32, ALogP 5.4, HBA 6, HBD 1, PSA 77.52, QED 0.5
Compound (SMILES): O[C@@H]1C[C@@H](C(c2ccccc2)c2ccccc2)OC[C@H]1NCc1ccccc1
InChIKey: XXLPQPDHXVTHMM-SMIHKQSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): c1ccc(Nc2ncc(-c3ccnc(OC4CCCCC4)n3)s2)nc1
InChIKey: GNHNRVSQWNAGHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 353.45, ALogP 4.45, HBA 7, HBD 1, PSA 72.82, QED 0.73
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIKey: KRIXHIHYAWAVJT-SDHSZQHLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat brain Serotonin transporter uptake as [3H]5-HT accumulation
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
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: Formyl peptide receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88536
Assay: Agonist activity at mouse FPR2
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
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): Oc1ccc(CN[C@@H]2CO[C@H](C(c3ccccc3)c3ccccc3)C[C@H]2O)cc1
InChIKey: ORUGDEVHISMQAF-SMIHKQSGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatum DAT
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.53, ALogP 4.61, HBA 3, HBD 3, PSA 57.28, QED 0.43
Compound (SMILES): Cn1c(C(C)(C)C)c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n1-c1ccccc1
InChIKey: ZLYDOKIRSQSMRT-UHFFFAOYSA-N
Target: Formyl peptide receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88536
Assay: Agonist activity at mouse FPR2 expressed in CHO-A12 cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 480.64, ALogP 3.9, HBA 10, HBD 1, PSA 92.19, QED 0.54
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 56000 nM (pChEMBL 4.25)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 694.95, ALogP 3.51, HBA 6, HBD 5, PSA 189.77, QED 0.18
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP450 2C19 transfected in human microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.56, ALogP 3.25, HBA 3, HBD 1, PSA 69.72, QED 0.69
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of memapsin 2 expressed in CHO cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 578.74, ALogP 3.03, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: HHNGYTVWOXXKET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 93.7 nM (pChEMBL 7.03000020980835)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.43, ALogP 0.31, HBA 7, HBD 2, PSA 118.85, QED 0.68
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 668.91, ALogP 2.95, HBA 6, HBD 5, PSA 201.06, QED 0.12
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)[nH]c2n(C)c1=O
InChIKey: BQORHOPXTSANCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
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-ZHACJKMWSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase I117A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 640.85, ALogP 2.17, HBA 6, HBD 5, PSA 201.06, QED 0.17
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 708.97, ALogP 3.9, HBA 6, HBD 5, PSA 189.77, QED 0.17
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCCO)cc3)nc2c1=O
InChIKey: RIXZGEIPUNENPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 391.45, ALogP 0.71, HBA 7, HBD 2, PSA 118.85, QED 0.6
Compound (SMILES): N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1
InChIKey: NIOHELZQFBGCEO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.73, ALogP 1.07, HBA 6, HBD 5, PSA 142.8, QED 0.41
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 recombinant Plasmodium falciparum dUTPase K96A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.56, ALogP 3.12, HBA 5, HBD 3, PSA 87.12, QED 0.32
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3ccccc3Cl)[nH]n2)c1
InChIKey: PKSOTLMRJPMQCC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human 12/15-LOX using arachidonic acid as substrate by UV-visible spectrophotometric analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 100 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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.4, ALogP -1.1, HBA 8, HBD 3, PSA 139.08, QED 0.51
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccccc1
InChIKey: KXDROGADUISDGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 578.7, ALogP 0.56, HBA 6, HBD 6, PSA 198.56, QED 0.15
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 A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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 I117A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 578.7, ALogP 0.56, HBA 6, HBD 6, PSA 198.56, QED 0.15
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2c1=O
InChIKey: KCUXCRYAOFJTTI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
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 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 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 367.4, ALogP 3.91, HBA 6, HBD 1, PSA 98.34, QED 0.68
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)cn2)n1
InChIKey: DNEWRWUHAVFNJE-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 = 3.4 nM (pChEMBL 8.470000267028809)
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 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 = 0.9 nM (pChEMBL 9.050000190734863)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 401.85, ALogP 4.56, HBA 6, HBD 1, PSA 98.34, QED 0.62
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)nc2)n1
InChIKey: SWTQAFJPNKNETR-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 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 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 455.82, ALogP 5.11, HBA 6, HBD 1, PSA 98.34, QED 0.53
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OC[C@@H](N)Cc4ccccc4)c3)cc12
InChIKey: BPNUQXPIQBZCMR-IBGZPJMESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
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(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 = 8200 nM (pChEMBL 5.090000152587891)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 5600 nM (pChEMBL 5.25)
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 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 < 0.08 nM (pChEMBL 10.097000122070312)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
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 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 = 12 nM (pChEMBL 7.920000076293945)
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 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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 384.41, ALogP 4.66, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4nc(N5CCCCC5)ccc4n3)CC2)cc1Cl
InChIKey: ACHQQXOLWIKHRK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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 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 = 0.2 nM (pChEMBL 9.699999809265137)
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(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 = 19000 nM (pChEMBL 4.71999979019165)
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(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 = 2700 nM (pChEMBL 5.570000171661377)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P50129
Assay: Displacement of [3H]ketanserin from 5HT2 receptor in porcine cortical membrane
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 322.41, ALogP 2.67, HBA 5, HBD 0, PSA 33.01, QED 0.74
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 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 = 0.09 nM (pChEMBL 10.050000190734863)
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 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 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 380.44, ALogP 4.82, HBA 5, HBD 1, PSA 85.45, QED 0.63
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4ccccc4n3)CC2)cc1
InChIKey: NSWRCNIUQFRZFO-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 = 7 nM (pChEMBL 8.149999618530273)
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 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 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 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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 406.36, ALogP 4.76, HBA 5, HBD 1, PSA 85.45, QED 0.64
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(short) in CHO cell membrane
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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 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 = 0.5 nM (pChEMBL 9.300000190734863)
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 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 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(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.54, ALogP 4.64, HBA 5, HBD 0, PSA 33.01, QED 0.48
Compound (SMILES): Clc1ccc2nc(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cn2n1
InChIKey: YJBGSZUYOGPUMC-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.71, ALogP 4.01, HBA 5, HBD 0, PSA 36.67, QED 0.67
Compound (SMILES): Cc1ccccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: UTDMZFXOTRMGDB-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 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 318.42, ALogP 5.76, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): CC[C@H](C)Oc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)cc1C#N
InChIKey: SSWBUZXDOZQJGX-HNNXBMFYSA-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 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 405.45, ALogP 4.78, HBA 6, HBD 1, PSA 109.24, QED 0.57
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1noc(-c2ccc(C3CCCCC3)cc2)n1
InChIKey: ZCNMYWFYOSEHOL-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 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 362.43, ALogP 5.46, HBA 4, HBD 1, PSA 76.22, QED 0.67
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C(F)(F)F)c(C#N)c2)n1
InChIKey: OAASHPFCLSUXGB-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 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 445.4, ALogP 4.93, HBA 6, HBD 1, PSA 109.24, QED 0.55
Compound (SMILES): CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1
InChIKey: SCXSQUUTGCWHFU-WJOKGBTCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of P450 2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.8, ALogP 4.85, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C#N)c2)n1
InChIKey: HTJYQFNFGMOXCX-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 = 0.1 nM (pChEMBL 10)
Descriptors: MW 499.37, ALogP 5.47, HBA 6, HBD 1, PSA 109.24, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(-n4cccn4)c3n2)CC1
InChIKey: CAVSFHXWRJHLEI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 402.5, ALogP 3.16, HBA 7, HBD 0, PSA 50.83, QED 0.51
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OCC(F)(F)F)c(C#N)c2)n1
InChIKey: OSCNJELCHLTPPM-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 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 431.37, ALogP 4.54, HBA 6, HBD 1, PSA 109.24, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3c(-n4cccn4)cccc3n2)CC1
InChIKey: BZHJMSJFFNOURP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.48, ALogP 2.85, HBA 7, HBD 0, PSA 50.83, QED 0.53
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4cc(Br)ccc4n3)CC2)cc1Cl
InChIKey: RGMLMPPJETZGOG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.17, ALogP 4.73, HBA 4, HBD 0, PSA 23.78, QED 0.59
Compound (SMILES): CN1CCN(c2ccc3nc(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)cn3n2)CC1
InChIKey: VSESOHHTOBROFA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 460.41, ALogP 3.11, HBA 7, HBD 0, PSA 43.15, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(C#N)c3n2)CC1
InChIKey: VXHLHYPOHKQMNB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.45, ALogP 2.85, HBA 6, HBD 0, PSA 56.8, QED 0.72
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(Br)c2)n1
InChIKey: DXNNAWYNODHJCC-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 < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 445.31, ALogP 5.28, HBA 5, HBD 1, PSA 85.45, QED 0.53
Compound (SMILES): COc1cccc(C(=O)Nc2nc(C)cs2)c1
InChIKey: PAGPVSQZNPBQLP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 248.31, ALogP 2.71, HBA 4, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): CCC(O)C(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: YTNQLXVWNVGYJS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]leuprorelin binding to human recombinant LHRH receptor expressed in CHO cells
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 657.78, ALogP 7.24, HBA 7, HBD 2, PSA 91.64, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3nc(Cl)ccc3n2)CC1
InChIKey: GSYFEKZSWFXBAB-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.85, ALogP 2.71, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(Br)ccc3n2)CC1
InChIKey: OZGYKPPQUQUAJA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 401.31, ALogP 3.43, HBA 5, HBD 0, PSA 33.01, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(I)ccc3n2)CC1
InChIKey: LAVWIAQCYKFCMG-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 448.31, ALogP 3.27, HBA 5, HBD 0, PSA 33.01, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(N4CCOCC4)c3n2)CC1
InChIKey: UKYZTZPUJPHXDZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH 23990 from dopamine receptor D1 in porcine striatal membrane
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.55, ALogP 2.81, HBA 7, HBD 0, PSA 45.48, QED 0.63
Compound (SMILES): COc1cc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)ccc1OC(C)C
InChIKey: PBSBPEBXURPARK-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.44, ALogP 4.53, HBA 6, HBD 1, PSA 94.68, QED 0.6
Compound (SMILES): COc1ccc(/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: PXSATUQXASGWQE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 252.27, ALogP 2.77, HBA 3, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S1
InChIKey: JVYYPXLIZVPGAD-GHXNOFRVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 316.29, ALogP 3.18, HBA 6, HBD 1, PSA 102.45, QED 0.53
Compound (SMILES): O=C(O)c1c(NS(=O)(=O)c2ccccc2)ccc2ccccc12
InChIKey: CXPIFTCBANXJNX-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 in presence of 40 mg/ml human serum albumin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77