lovingscience/chembl-v37-raw-activities huggingface dataset:
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 recombinant memapsin 2
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 578.74, ALogP 3.03, HBA 6, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): C[C@@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: SBPVPWWNQIKSKL-IONNQARKSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.32, ALogP 2.22, HBA 6, HBD 2, PSA 97.22, QED 0.52
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: LCVVTZXJWMGXQW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): CCc1c(NC(=O)Nc2ccc(C)c(F)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: CMJJSFWJYMUEIL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 368.41, ALogP 3.83, HBA 4, HBD 2, PSA 68.06, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Nc2c(C(C)C)n(C)n(-c3ccccc3)c2=O)cc1F
InChIKey: OHVNQRHFQZYYEB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 382.44, ALogP 4.39, HBA 4, HBD 2, PSA 68.06, QED 0.7
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCCCc1ccccc1
InChIKey: HXLRWHNZECIEOM-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 389.89, ALogP 2.14, HBA 5, HBD 4, PSA 145.3, QED 0.31
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCCCCCc1ccccc1
InChIKey: NNWARKSNMNYVPD-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 417.95, ALogP 2.92, HBA 5, HBD 4, PSA 145.3, QED 0.26
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1O
InChIKey: DYHBHAJCZQWTBS-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.84, ALogP 1.07, HBA 6, HBD 5, PSA 165.53, QED 0.28
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(N)cc1
InChIKey: KOKWQVJPVOHNKZ-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 376.85, ALogP 0.94, HBA 6, HBD 5, PSA 171.32, QED 0.21
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc2c(c1)OCO2
InChIKey: DGXWVQDQJMJNPV-DNRSQYFGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.64, ALogP 3.53, HBA 5, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): CC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1)CCSC(=O)CN.Cl
InChIKey: ICNUNTKLNFQVQN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 569.77, ALogP 3.24, HBA 10, HBD 2, PSA 135.87, QED 0.29
Compound (SMILES): CCOC(=O)c1c(Nc2ccccc2)[nH]c2ccc(O)cc12
InChIKey: MEFHLUJOWQAOAD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 296.33, ALogP 3.79, HBA 4, HBD 3, PSA 74.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(Nc2ccc(C)cc2)[nH]c2ccc(O)cc12
InChIKey: LZDQJMYDQZFYTB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.35, ALogP 4.1, HBA 4, HBD 3, PSA 74.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(C)c2ccccc2)[nH]c2ccc(O)cc12
InChIKey: PUPSFGSGDXDHQE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187 and arachidonic acid-stimulated PNML
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
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 A23187 and arachidonic acid-stimulated PNML
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 308.38, ALogP 4.52, HBA 3, HBD 2, PSA 54.12, QED 0.68
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1)c1cccc2ccccc12
InChIKey: HQMXPAYDWPIZSY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 622.77, ALogP 7.35, HBA 5, HBD 1, PSA 72.96, QED 0.13
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(CC[C@H](O)c2ccccc2)CC1)c1cccc2ccccc12
InChIKey: KLXPIHNTOUDGPI-DHUJRADRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 541.7, ALogP 7, HBA 4, HBD 2, PSA 55.81, QED 0.22
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(CC[C@@H](O)c2ccccc2)CC1)c1cccc2ccccc12
InChIKey: KLXPIHNTOUDGPI-PGUFJCEWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 541.7, ALogP 7, HBA 4, HBD 2, PSA 55.81, QED 0.22
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1N1CCN(C(=O)CCCCC2SCCS2)CC1)c1cccc2ccccc12
InChIKey: PYKSFLFCPAYLIB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 595.83, ALogP 7.77, HBA 5, HBD 1, PSA 52.65, QED 0.2
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCN(CCO)CC1)c1cc2ccccc2oc1=O
InChIKey: OIXRHSBEQHAKPC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 472.34, ALogP 2.92, HBA 6, HBD 2, PSA 86.02, QED 0.56
Compound (SMILES): COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCOCC3)c(=O)oc12
InChIKey: DZIFZHPCJJNRDT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.3, ALogP 3.65, HBA 6, HBD 1, PSA 81.01, QED 0.6
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: HHNGYTVWOXXKET-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 0.31, HBA 7, HBD 2, PSA 118.85, QED 0.68
Compound (SMILES): c1ccc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)cc1
InChIKey: VJPQSHDXMIHCLK-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 505.67, ALogP 6.17, HBA 5, HBD 3, PSA 75.87, QED 0.26
Compound (SMILES): c1ccc(CN2CCC(Nc3ccc4[nH]nc(-c5nc6cc(N7CCC(N8CCCCC8)CC7)ccc6[nH]5)c4c3)CC2)cc1
InChIKey: GGFQIKFJFWLNNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 588.8, ALogP 6.64, HBA 6, HBD 3, PSA 79.11, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1F
InChIKey: VKQGCGBDPSMLBI-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 354.39, ALogP 3.58, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: SBPVPWWNQIKSKL-VXNVDRBHSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.32, ALogP 2.22, HBA 6, HBD 2, PSA 97.22, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)Nc2c(C(C)(C)C)n(C)n(-c3ccccc3)c2=O)cc1F
InChIKey: PUOZWUWRDXNGKQ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 396.47, ALogP 4.57, HBA 4, HBD 2, PSA 68.06, QED 0.68
Compound (SMILES): CCn1c(C(C)C)c(NC(=O)Nc2ccc(C)c(F)c2)c(=O)n1-c1ccccc1
InChIKey: NNZGZRJBRZYXCJ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.47, ALogP 4.87, HBA 4, HBD 2, PSA 68.06, QED 0.65
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCc1ccc(O)cc1
InChIKey: OIWYGKGRXDMRSU-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 349.78, ALogP 0.29, HBA 6, HBD 5, PSA 165.53, QED 0.39
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCc1ccc(O)cc1
InChIKey: XQIFVJWXIHXSHK-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.81, ALogP 0.68, HBA 6, HBD 5, PSA 165.53, QED 0.29
Compound (SMILES): CC(C)(C)[Si](OCCCCCCn1ccc(=O)[nH]c1=O)(c1ccccc1)c1ccccc1
InChIKey: OJOUHIKBDMPHTA-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 450.66
Compound (SMILES): O=C(OCCCCCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: DJKYWKNZGNOXPC-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 316.36, ALogP 1.95, HBA 5, HBD 1, PSA 81.16, QED 0.6
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(CCSC(=O)CCC(=O)[O-])SC(=O)CCC(=O)[O-].[Na+].[Na+]
InChIKey: JRVKBNKIKYFANW-UHFFFAOYSA-L
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 670.83, ALogP 3.99, HBA 11, HBD 3, PSA 184.45, QED 0.16
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 668.91, ALogP 2.95, HBA 6, HBD 5, PSA 201.06, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc2c(c1)CCO2
InChIKey: IQWQOUYCIZPRTH-ZRJLEYOISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.67, ALogP 3.73, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCC(=O)O)cc1
InChIKey: GLCZHPOXFBDNLT-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 435.87, ALogP 0.83, HBA 7, HBD 5, PSA 191.83, QED 0.21
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OCCC(=O)O)cc1
InChIKey: OBEIEHDVAGSDIV-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.9, ALogP 1.22, HBA 7, HBD 5, PSA 191.83, QED 0.2
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): C=CCN(CC=C)c1[nH]c2ccc(O)cc2c1C(=O)OCC
InChIKey: RRXOJFSNCYSTNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.36, ALogP 3.23, HBA 4, HBD 2, PSA 65.56, QED 0.61
Compound (SMILES): COC(=O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIKey: ZJWIAOWYCHGMTA-ZROIWOOFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 303.29, ALogP 2.32, HBA 5, HBD 1, PSA 68.53, QED 0.4
Compound (SMILES): COc1cccc(NC(=O)Nc2nnc(-c3ccncc3)s2)c1
InChIKey: ABANLXYNSSVWDG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) autophosphorylation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.37, ALogP 3.25, HBA 6, HBD 2, PSA 89.03, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCc4ccccc4)cc3)[nH]c2n(C)c1=O
InChIKey: BQORHOPXTSANCX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 439.5, ALogP 1.15, HBA 7, HBD 2, PSA 118.85, QED 0.47
Compound (SMILES): COc1cc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2cc1OCc1ccccc1
InChIKey: NDNBEXWXHBXBLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 536.68, ALogP 6.15, HBA 6, HBD 2, PSA 82.3, QED 0.26
Compound (SMILES): Cc1cc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1F
InChIKey: XBLNZURYCFOENF-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.39, ALogP 3.58, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: SBPVPWWNQIKSKL-APPZFPTMSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 422.32, ALogP 2.22, HBA 6, HBD 2, PSA 97.22, QED 0.52
Compound (SMILES): CSc1nc(-c2cccc(O)c2)c2c(N)c(C(=O)NC(C)(C)C)sc2n1
InChIKey: KORCEMCZKYMFIO-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 388.52, ALogP 3.9, HBA 7, HBD 3, PSA 101.13, QED 0.46
Compound (SMILES): CCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACVAUATXKGKIKY-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 313.79, ALogP 0.92, HBA 6, HBD 4, PSA 145.3, QED 0.35
Compound (SMILES): COc1ccc(CCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIKey: MNUFMYQWEVSFMV-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 377.84, ALogP 0.98, HBA 7, HBD 4, PSA 154.53, QED 0.33
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(O)cc1
InChIKey: WSIQWEOUTVWPPT-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 377.84, ALogP 1.07, HBA 6, HBD 5, PSA 165.53, QED 0.28
Compound (SMILES): O=c1ccn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: ISRBLVQOVMVNRK-KHPPLWFESA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 424.5, ALogP 4.1, HBA 4, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): O=c1ccn(C/C=C/COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: ISRBLVQOVMVNRK-ZHACJKMWSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 424.5, ALogP 4.1, HBA 4, HBD 1, PSA 64.09, QED 0.34
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)CCCN)CC2)c(C(C)C)c1
InChIKey: XIXFFEVKOUVTRE-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 640.85, ALogP 2.17, HBA 6, HBD 5, PSA 201.06, QED 0.17
Compound (SMILES): CC[C@@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(N2CCOCC2)cc1
InChIKey: QNZJPXKVHLBLBJ-MQTVTHGDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 546.71, ALogP 3.25, HBA 5, HBD 2, PSA 90.98, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: UGZCETYTNPGFGN-XFBWMNOSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Activity at human MC4R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 10133.6 nM (pChEMBL 4.989999771118164)
Descriptors: MW 725.86, ALogP 0.42, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: IYMUEULNOLBKRK-RRGQHJHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human cloned MC4R expressed in HEK293 cells
Measurement: Ki = 5780 nM (pChEMBL 5.239999771118164)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 708.97, ALogP 3.9, HBA 6, HBD 5, PSA 189.77, QED 0.17
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1cccc(OCCO)c1
InChIKey: BAFQWCQATFZGSA-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 421.89, ALogP 0.73, HBA 7, HBD 5, PSA 174.76, QED 0.22
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1OCCO
InChIKey: YYEYAMGLPYMDRM-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.89, ALogP 0.73, HBA 7, HBD 5, PSA 174.76, QED 0.22
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O
InChIKey: HXGLQQGNMQRHCK-IZZDOVSWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 0.71, HBA 7, HBD 2, PSA 118.85, QED 0.6
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1)c1ccco1
InChIKey: USCJBUZPUNRXEU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 509.61, ALogP 5.41, HBA 6, HBD 3, PSA 106.08, QED 0.29
Compound (SMILES): Cc1c(NC(=O)Nc2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C
InChIKey: KHKRXHSCIHVNHM-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 366.38, ALogP 2.86, HBA 6, HBD 2, PSA 86.52, QED 0.75
Compound (SMILES): Cc1c(NC(=O)Nc2nccs2)c(=O)n(-c2ccccc2)n1C
InChIKey: PMMHYESTCYXXQM-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.39, ALogP 2.58, HBA 6, HBD 2, PSA 80.95, QED 0.77
Compound (SMILES): CCCCCCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ZIBDDPVFESXKTC-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 341.85, ALogP 1.7, HBA 6, HBD 4, PSA 145.3, QED 0.32
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCO
InChIKey: XDNGHABKLHZEOG-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 273.68, ALogP -1.67, HBA 6, HBD 5, PSA 165.53, QED 0.32
Compound (SMILES): N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1
InChIKey: NIOHELZQFBGCEO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2059.6 nM (pChEMBL 5.690000057220459)
Descriptors: MW 305.73, ALogP 1.07, HBA 6, HBD 5, PSA 142.8, QED 0.41
Compound (SMILES): O=c1ccn(CCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: FFLDZAKVEMMCDE-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.54, ALogP 4.72, HBA 4, HBD 1, PSA 64.09, QED 0.29
Compound (SMILES): O=c1ccn(CCCCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: GSGDKGJMAIZLOG-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 439.56, ALogP 4.29, HBA 4, HBD 2, PSA 66.89, QED 0.29
Compound (SMILES): CC(=O)OCC(CCn1ccc(=O)[nH]c1=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: HOBHLVNTLDSDAT-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 497.6, ALogP 3.69, HBA 6, HBD 2, PSA 93.19, QED 0.24
Compound (SMILES): O=c1ccn(CCC(CO)CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: AROLDFLIRWDCKX-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibition of human recombinant dUTPase
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 455.56, ALogP 3.12, HBA 5, HBD 3, PSA 87.12, QED 0.32
Compound (SMILES): CC(=O)SC(CCCCC(=O)N(C)CCOc1ccc(CC2SC(=O)NC2=O)cc1)CCSC(=O)CCC(=O)[O-].[Na+]
InChIKey: FXCQVHCJHQWBOK-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 612.79, ALogP 4.14, HBA 10, HBD 2, PSA 147.15, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCC1)c1ccc(F)cc1F
InChIKey: IQMFCSQOQFOPHE-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 495.57, ALogP 3.39, HBA 3, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): C[C@@H](OCC1(c2ccccc2)CC(=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: RSABPPVRUPFDEN-CYBMUJFWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 416.36, ALogP 6.1, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): C[C@@H](OCC1(c2ccccc2)CC(N)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NQQVDBGEUDENFZ-XYJCDUHRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]neurokinin B from human recombinant NK3 receptor in CHO cells
Measurement: Ki = 4051 nM (pChEMBL 5.389999866485596)
Descriptors: MW 417.39, ALogP 5.86, HBA 2, HBD 1, PSA 35.25, QED 0.62
Compound (SMILES): COc1ccc(O)c(-c2cc(-c3ccccc3Cl)[nH]n2)c1
InChIKey: PKSOTLMRJPMQCC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 10000 nM (pChEMBL 5)
Descriptors: MW 379.4, ALogP -1.1, HBA 8, HBD 3, PSA 139.08, QED 0.51
Compound (SMILES): COc1ccccc1Oc1ccc2[nH]nc(-c3nc4cc(N5CCC(N6CCCCC6)CC5)ccc4[nH]3)c2c1
InChIKey: WZFSTZPVDMXXKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 522.65, ALogP 6.36, HBA 6, HBD 2, PSA 82.3, QED 0.27
Compound (SMILES): c1coc(CNc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)c1
InChIKey: CSJUXMSRJYHFAV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.63, ALogP 5.77, HBA 6, HBD 3, PSA 89.01, QED 0.28
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: YARJMYUJPSIRLV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 364.45, ALogP 4.25, HBA 4, HBD 2, PSA 68.06, QED 0.73
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCc1ccccc1
InChIKey: KXDROGADUISDGY-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 319.76, ALogP 0.54, HBA 5, HBD 4, PSA 145.3, QED 0.48
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCc1ccccc1
InChIKey: HAAPWIPRWOFLMY-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 333.78, ALogP 0.58, HBA 5, HBD 4, PSA 145.3, QED 0.47
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCc1ccccc1
InChIKey: IMPHOLNVUFEBJF-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.81, ALogP 0.97, HBA 5, HBD 4, PSA 145.3, QED 0.36
Compound (SMILES): O=c1ccn(CCCCCO[Si](c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: FBIFSJIPRNSJQP-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 456.62
Compound (SMILES): CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)C(=O)CCCCC(S)CCSC(=O)CCC(=O)[O-].[Na+]
InChIKey: ZFJFXLALQKYJRC-UHFFFAOYSA-M
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of PPARgamma in CV1 cells
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 570.76, ALogP 3.79, HBA 9, HBD 3, PSA 130.08, QED 0.19
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 578.7, ALogP 0.56, HBA 6, HBD 6, PSA 198.56, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(F)cc1F
InChIKey: MJSYADMDNDGJIS-TWJOJJKGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 525.6, ALogP 3.02, HBA 4, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): CCOC(=O)CN1CCN(c2ccc(-c3ccccc3)cc2NC(=O)c2cccc3ccccc23)CC1
InChIKey: VELNTZUBONHZJA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.61, ALogP 5.44, HBA 5, HBD 1, PSA 61.88, QED 0.35
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCC2CN
InChIKey: AFTIZGHFDCOQFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Activity at rat 5HT2A receptor assessed as 5-HT-stimulated IP3 accumulation
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
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 A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 2.3, HBA 6, HBD 2, PSA 120.92, QED 0.54
Compound (SMILES): COc1cccc(Oc2ccc3[nH]nc(-c4nc5cc(N6CCC(N7CCCCC7)CC6)ccc5[nH]4)c3c2)c1
InChIKey: JDUZSEINLGHJTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 522.65, ALogP 6.36, HBA 6, HBD 2, PSA 82.3, QED 0.27
Compound (SMILES): C[C@H](CC(=O)OC(C)(C)C)NC(=O)C1=NOC(C(O)(C(F)(F)F)C(F)(F)F)C1
InChIKey: SBPVPWWNQIKSKL-YOXFSPIKSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of malonyl-coenzyme A decarboxylase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.32, ALogP 2.22, HBA 6, HBD 2, PSA 97.22, QED 0.52
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(C(F)(F)F)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: VDFYTTNKIGUUJB-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 390.37, ALogP 4.15, HBA 4, HBD 2, PSA 68.06, QED 0.71
Compound (SMILES): O=C(OCCCn1ccc(=O)[nH]c1=O)c1ccccc1
InChIKey: CRRUQIJNVGXWCO-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 274.28, ALogP 0.78, HBA 5, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): O=c1ccn(CCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: KDNHEIVAZNJXFN-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.52, ALogP 4.33, HBA 4, HBD 1, PSA 64.09, QED 0.32
Compound (SMILES): O=c1ccn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1
InChIKey: XIWRWDUOHQYCAE-UHFFFAOYSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of Plasmodium falciparum dUTPase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 454.57, ALogP 5.11, HBA 4, HBD 1, PSA 64.09, QED 0.25
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 Plasmodium falciparum dUTPase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 453.59, ALogP 4.68, HBA 4, HBD 2, PSA 66.89, QED 0.26
Compound (SMILES): CC1C(N(C)C(=O)N(C)c2ccc(I)cc2)C(=O)N(c2ccccc2)N1C
InChIKey: FDOSFXRABIYUOG-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.33, ALogP 3.43, HBA 3, HBD 0, PSA 47.1, QED 0.64
Compound (SMILES): COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIKey: UVGRAPSNRCDSEO-UHFFFAOYSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 391.86, ALogP 1.37, HBA 7, HBD 4, PSA 154.53, QED 0.32
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of f10a
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 578.7, ALogP 0.56, HBA 6, HBD 6, PSA 198.56, QED 0.15
Compound (SMILES): N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccc(OC[C@H](O)CO)cc1
InChIKey: NTRKMGDUWYBLMS-GFCCVEGCSA-N
Target: Epithelial sodium channel subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P37088
Assay: Inhibition of dog bronchi prototypical epithelial sodium channel by electrophysiological assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 451.92, ALogP 0.09, HBA 8, HBD 6, PSA 194.99, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)CCCCCCCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KYHILABVVZODQF-GZXHTMMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human cloned MC4R expressed in HEK293 cells
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 767.94, ALogP 1.59, HBA 7, HBD 10, PSA 251.87, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(-c2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)OCc1ccccc1
InChIKey: WWXCYGORDIEWIZ-YAXCISKESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of rat DAT-mediated [3H]dopamine uptake in CHO cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1036.2
Compound (SMILES): CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)CCO)c1ccc(F)cc1F
InChIKey: INXJRUCMRKSFBI-UBFVSLLYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]oxytocin from human OTR
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 513.59, ALogP 2.61, HBA 4, HBD 2, PSA 89.95, QED 0.57
Compound (SMILES): O=C(Nc1cc(Br)ccc1N1CCNCC1)c1cccc2ccccc12
InChIKey: SWKYODCETJXWLS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.32, ALogP 4.26, HBA 3, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): NCCCCCN1CCN(c2ccc(-c3ccccc3)cc2NC(=O)c2cccc3ccccc23)CC1
InChIKey: PZHWVACDFBHKQI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492.67, ALogP 6.01, HBA 4, HBD 2, PSA 61.6, QED 0.28
Compound (SMILES): C[C@@H](OC[C@]1(c2ccccc2)C[C@](N)(C(N)=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GLMYRENDOZHTSS-GBLZOACLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 460.42, ALogP 4.72, HBA 3, HBD 2, PSA 78.34, QED 0.61
Compound (SMILES): C[C@@H](OC[C@]1(c2ccccc2)C[C@@](N)(C(N)=O)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GLMYRENDOZHTSS-SMHULIPUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 460.42, ALogP 4.72, HBA 3, HBD 2, PSA 78.34, QED 0.61
Compound (SMILES): CN1CCC(c2ccccc2)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CC1.O=C(O)C(F)(F)F
InChIKey: LCYAMMCWAZCYTC-SKZICHJRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 214.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 600.21, ALogP 4.37, HBA 5, HBD 2, PSA 67.92, QED 0.4
Compound (SMILES): CCCCCCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(C)CC1.O=C(O)C(F)(F)F
InChIKey: BFKVHJIUXQPBJL-SKZICHJRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 608.27, ALogP 5.18, HBA 5, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): CCC1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(C)CC1.O=C(O)C(F)(F)F
InChIKey: SRHCONDNXICWDL-AMRYRHMLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 369.9 nM (pChEMBL 6.429999828338623)
Descriptors: MW 552.16, ALogP 3.62, HBA 5, HBD 2, PSA 67.92, QED 0.52
Compound (SMILES): CC(C)C1(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)CC3NCc4ccccc43)CC2)CCN(C)CC1.O=C(O)C(F)(F)F
InChIKey: VCULAFLSKGHFPC-CUZOEGLCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from human MC4 receptor transfected in HEK293 cells
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 566.19, ALogP 3.87, HBA 5, HBD 2, PSA 67.92, QED 0.51
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)Nc4ccccc4)cc3)nc2c1=O
InChIKey: KCUXCRYAOFJTTI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human recombinant adenosine A3 receptor expressed in CHO cells
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 425.47, ALogP 2.29, HBA 6, HBD 3, PSA 129.71, QED 0.44
Compound (SMILES): CCCn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: BTTUXHIWBVVISX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.39, ALogP 1.77, HBA 7, HBD 1, PSA 72.17, QED 0.8
Compound (SMILES): CC(C)Cn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: BCPZRAHPMJLZGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.41, ALogP 2.01, HBA 7, HBD 1, PSA 72.17, QED 0.8
Compound (SMILES): CC(C)CCn1cnc2ccc3nc(C4=NCCN4)sc3c2c1=O
InChIKey: SPTSGIADCMNWIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p25 in presence of 15 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.44, ALogP 2.4, HBA 7, HBD 1, PSA 72.17, QED 0.79