lovingscience/chembl-v37-raw-activities huggingface dataset:
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
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: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at LHCGR expressed in HEK293 EM cells measured by intracellular cAMP accumulation
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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 DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.5, ALogP 4.13, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): O=c1ccn([C@H]2C[C@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: JJJNFNLUKYZAKI-BFLUCZKCSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibitory constant against human deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 470.53, ALogP 3.19, HBA 6, HBD 2, PSA 93.55, QED 0.4
Compound (SMILES): c1ccc(Nc2ncc(-c3ccnc(OC4CCCCC4)n3)s2)nc1
InChIKey: GNHNRVSQWNAGHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat brain Dopamine transporter uptake as [3H]DA accumulation
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
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 DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 91.5 nM (pChEMBL 7.039999961853027)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
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 I117A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
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: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
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): Cc1cc(-c2cnc(Nc3ccccn3)s2)nc(OC2CCCCC2)n1
InChIKey: YEZLWBMZTQEIQF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
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 DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
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 DAT-mediated [3H]DA uptake in rat striatum
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
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: fMet-Leu-Phe receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33766
Assay: Agonist activity at mouse FPR1 expressed in CHO-A12 cells assessed as cAMP level incubated for 1.5 hr by HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 77.4 nM (pChEMBL 7.110000133514404)
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: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 15.4 nM (pChEMBL 7.809999942779541)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic domain (Gly596 to Val855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 1303.7 nM (pChEMBL 5.880000114440918)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP450 2D6 transfected in human microsome using DEF fluorogenic substrate
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): 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 in A-23187-stimulated PNML
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: Ki = 448 nM (pChEMBL 6.349999904632568)
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: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
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 in A-23187-stimulated PNML
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 in A-23187-stimulated PNML
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 308.38, ALogP 4.52, HBA 3, HBD 2, PSA 54.12, QED 0.68
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), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
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), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
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 K96A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IYMUEULNOLBKRK-RRGQHJHPSA-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 = 269.9 nM (pChEMBL 6.570000171661377)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 708.97, ALogP 3.9, HBA 6, HBD 5, PSA 189.77, QED 0.17
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), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse Dyrk1A autophosphorylation in HEk293 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 391.45, ALogP 0.71, HBA 7, HBD 2, PSA 118.85, QED 0.6
Compound (SMILES): Cc1c(NC(=O)Nc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C
InChIKey: KHKRXHSCIHVNHM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
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 = 14125.4 nM (pChEMBL 4.849999904632568)
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 F46A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
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: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2770 nM (pChEMBL 5.559999942779541)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 320 nM (pChEMBL 6.5)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [125I]DOI from rat 5HT2A receptor
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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 K96A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 5095.8 nM (pChEMBL 5.289999961853027)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
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 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 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 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 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 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 401.41, 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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 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): N#Cc1cccc(-c2ccc(C(CCc3nc4c(Cl)cc(Cl)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIKey: GAWJZFWFWAJWRF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity at human MCHR1 assessed as inhibition of MCH-mediated calcium ion influx by FLIPR assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 579.58, ALogP 9.04, HBA 3, HBD 1, PSA 55.71, QED 0.2
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(CC(C)C)nc2)n1
InChIKey: SWTQAFJPNKNETR-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 > 1000 nM (pChEMBL 6)
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 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 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: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
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 Akt1 in presence of 10 uM ATP
Measurement: Ki = 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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
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(long) in CHO cell membrane
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
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 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 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(long) in CHO cell membrane
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
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(long) in CHO cell membrane
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
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(long) in CHO cell membrane
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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 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 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 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 384.41, ALogP 4.66, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C3CCCC3)C2=O)CC1
InChIKey: DJFTUKCLDFIJPC-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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(long) in CHO cell membrane
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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 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 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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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 D4.2 receptor assessed as [3H]thymidine incorporation in CHO 10001 cells by mitogenesis assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
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 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 = 830 nM (pChEMBL 6.079999923706055)
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 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 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 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 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in porcine cortical membrane
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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 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 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 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 406.36, ALogP 4.76, HBA 5, HBD 1, PSA 85.45, QED 0.64
Compound (SMILES): CCCCC12CCC(=O)C(c3ccccc3)=C1c1ccc(O)cc1C2
InChIKey: JTOVSRDMFFEVOJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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(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 = 7000 nM (pChEMBL 5.159999847412109)
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 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 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 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 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(long) in CHO cell membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine receptor D3 in CHO cell membrane
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
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 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 318.42, ALogP 5.76, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(C#N)c2)n1
InChIKey: HRIDAJBBAATPGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 237.26, ALogP 2.51, HBA 3, HBD 1, PSA 65.78, QED 0.87
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 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 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 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 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 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 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 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of P450 2C9
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 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 499.37, ALogP 5.47, HBA 6, HBD 1, PSA 109.24, QED 0.43
Compound (SMILES): CCCCC1=C2c3ccc(O)cc3CC2(CCCC)CCC1=O
InChIKey: OPGFNEMXUAVHOH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 312.45, ALogP 5.43, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3cc(C)cc(-n4cccn4)c3n2)CC1
InChIKey: CAVSFHXWRJHLEI-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 = 530 nM (pChEMBL 6.28000020980835)
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 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 431.37, ALogP 4.54, HBA 6, HBD 1, PSA 109.24, QED 0.58
Compound (SMILES): CCCCC12CCC(=O)C(c3cccs3)=C1c1ccc(O)cc1C2
InChIKey: LPDMMXAJXUHKPL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha by scintillation proximity assay
Measurement: IC50 = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 338.47, ALogP 5.46, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C3CCCCC3)C2=O)CC1
InChIKey: QWILWYRTJFBACP-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470.61, ALogP 2.42, HBA 6, HBD 1, PSA 82.19, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn3c(-n4cccn4)cccc3n2)CC1
InChIKey: BZHJMSJFFNOURP-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 388.48, ALogP 2.85, HBA 7, HBD 0, PSA 50.83, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)CC3CC4CCC3C4)C2=O)CC1
InChIKey: VDXRQLKUIDYFID-JVLTXYAPSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 496.65, ALogP 2.67, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): Clc1ccc(N2CCN(Cc3cn4cc(Br)ccc4n3)CC2)cc1Cl
InChIKey: RGMLMPPJETZGOG-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 440.17, ALogP 4.73, HBA 4, HBD 0, PSA 23.78, QED 0.59
Compound (SMILES): Cc1csc(NC(=O)c2cccc(Cl)c2)n1
InChIKey: MXGUAAMFCPDOEZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.73, ALogP 3.36, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)c(C(=O)C(C)C)cn3Cc2c(F)cccc2F)cc1
InChIKey: YEVRFOQFAUPFAJ-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 628.75, ALogP 7.28, HBA 6, HBD 2, PSA 83.44, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)C[C@H](NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)CC1
InChIKey: QJZONTFPLHEGKF-KAQSQBPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Affinity for 5HT1A receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 522.69, ALogP 3.06, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): CN1CCN(c2ccc3nc(CN4CCN(c5ccc(Cl)c(Cl)c5)CC4)cn3n2)CC1
InChIKey: VSESOHHTOBROFA-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.41, ALogP 3.11, HBA 7, HBD 0, PSA 43.15, QED 0.6