lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[C@@H](CC1CCCCC1)C(=O)N1CCOCC1)NCCNc1ccc(F)cc1
InChIKey: GBWWFYPYZLWCDD-LJQANCHMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1C#CCCN1CCN(C)CC1
InChIKey: GAPDGBDSBXIFHK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.43, ALogP 5.15, HBA 6, HBD 1, PSA 64.42, QED 0.5
Compound (SMILES): CCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2cc1C#CCCN1CCN(C)CC1
InChIKey: VKGWONFLJDZUKM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 538.48, ALogP 5.55, HBA 7, HBD 1, PSA 73.65, QED 0.4
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1C#CCCN1CCN(C)CC1
InChIKey: CTXMXHQMJNELML-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 515.61, ALogP 3.87, HBA 9, HBD 1, PSA 92.11, QED 0.45
Compound (SMILES): O=C(C[C@H](CC1CCCCC1)C(=O)N1CCOCC1)NCCNc1ccc(F)cc1
InChIKey: GBWWFYPYZLWCDD-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.54, ALogP 3.19, HBA 4, HBD 2, PSA 70.67, QED 0.6
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: LMIDTIHLIAUTKA-AZUAARDMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 24290 nM (pChEMBL 4.619999885559082)
Descriptors: MW 499.57, ALogP 4.34, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: JCVVPJQKEKNZSD-RTWAWAEBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 513.6, ALogP 4.73, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)ccc23)cc(OC)c1OC
InChIKey: SXTUGQYXLIENEI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of Src in rat fibroblasts
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.59, ALogP 3.86, HBA 8, HBD 1, PSA 82.88, QED 0.51
Compound (SMILES): CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: IHRRAJSHRLAXAQ-GGAORHGYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 527.63, ALogP 5.12, HBA 5, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: QOFIKIPUVAEFJX-ZJSXRUAMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 527.63, ALogP 4.97, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: IRBSFNODBMYMJG-IAPPQJPRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 589.7, ALogP 5.95, HBA 5, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21
InChIKey: QIXBOOVPFRZHQQ-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.54, ALogP 6.01, HBA 2, HBD 1, PSA 48.02, QED 0.43
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant p38alpha after 60 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)c(CC(N)=O)cn3Cc2cccc(C(F)(F)F)c2)c1
InChIKey: UTJATDJAUULHCS-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.45, ALogP 5.71, HBA 2, HBD 1, PSA 48.02, QED 0.44
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: XLQGAYZYFHQOIR-LJQANCHMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.55, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C(N[C@H](CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: GXSRBNHUUSSGMZ-SHQCIBLASA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 561.65, ALogP 5.69, HBA 5, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): Cc1cccc(-c2ccc3[nH]cc(CC(N)=O)c3c2)c1
InChIKey: UPNSKFJBRNDWLM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 264.33, ALogP 3.17, HBA 1, HBD 2, PSA 58.88, QED 0.75
Compound (SMILES): CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: BVNIEHLGKBDVDH-GGAORHGYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 591.69, ALogP 3.75, HBA 7, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CS(=O)(=O)CC[C@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCCC1
InChIKey: BVNIEHLGKBDVDH-FYYLOGMGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 591.69, ALogP 3.75, HBA 7, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1
InChIKey: ISASYAAYECPXSH-PKOBYXMFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 485.55, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1
InChIKey: SGUFQZKYBCMRLX-NFBKMPQASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 513.6, ALogP 4.58, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): CCC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC1CCCC1
InChIKey: UVFDJIMGWCMLGE-IRLDBZIGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 513.6, ALogP 4.73, HBA 5, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC1CCCCC1)CC(=O)N1CCOCC1
InChIKey: CWXIAWHWURXDDU-PZJWPPBQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 513.6, ALogP 4.73, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1
InChIKey: NWYVKJJBDUXGPW-ZJSXRUAMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 26400 nM (pChEMBL 4.578000068664551)
Descriptors: MW 527.63, ALogP 4.97, HBA 5, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@H](CCC1CCCC1)CC(=O)N1CCOCC1
InChIKey: UDGAOZLPEBAUEM-IAPPQJPRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 589.7, ALogP 5.95, HBA 5, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)CC(C)(C)C
InChIKey: AGNOSSPYAKPBTN-IRXDYDNUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 473.54, ALogP 3.8, HBA 5, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCC(C)(C)C)CC(=O)N1CCOCC1
InChIKey: GFEIJHATAPBSQT-ZWKOTPCHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 487.56, ALogP 4.19, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: RGGPAFKPWNQIJQ-SIKLNZKXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 453.56, ALogP 2.8, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCc1ccccc1)CC(=O)N1CCOCC1
InChIKey: CHTFNMSXYMATRD-YADHBBJMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 521.58, ALogP 4.39, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3ccc(C)cc3)ccc21
InChIKey: JXMQGMVMSBJPMD-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 6.01, HBA 2, HBD 1, PSA 48.02, QED 0.43
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCc1ccccc1)CC(=O)N1CCOCC1
InChIKey: JPFKZQDIUQZZNY-RCZVLFRGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 535.61, ALogP 4.64, HBA 5, HBD 2, PSA 79.9, QED 0.41
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CCCc1ccccc1)CC(=O)N1CCOCC1
InChIKey: ICMOGVUCPZRKGU-ZEQKJWHPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 549.63, ALogP 5.03, HBA 5, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(N[C@@H](CCc1ccccc1)CNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)c1ccccc1
InChIKey: JTBLZWCKXWPBNR-XCZPVHLTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 569.62, ALogP 5.15, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(N[C@H](CNc1ccc(OC(F)(F)F)cc1)c1ccccc1)[C@@H](CC(=O)N1CCOCC1)c1ccccc1
InChIKey: PSBWTPWDDHNYPT-IZZNHLLZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 10540 nM (pChEMBL 4.980000019073486)
Descriptors: MW 541.57, ALogP 4.89, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(OCC)c3)ccc21
InChIKey: JHFMGDBCTFJFDM-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.57, ALogP 6.1, HBA 3, HBD 1, PSA 57.25, QED 0.37
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccccc1
InChIKey: CNJNVNZFKGRALN-XZOQPEGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 507.55, ALogP 4.17, HBA 5, HBD 2, PSA 79.9, QED 0.5
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(F)cc1
InChIKey: KJAHPFVPXUFAGF-XZOQPEGZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 11530 nM (pChEMBL 4.940000057220459)
Descriptors: MW 525.54, ALogP 4.31, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(Cl)cc1
InChIKey: WJVNWVPAGDRBSY-XZOQPEGZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 542, ALogP 4.82, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): COc1ccc([C@H](CC(=O)N2CCOCC2)C(=O)N[C@H](CNc2ccc(OC(F)(F)F)cc2)C(C)C)cc1
InChIKey: FBLAHLSPEPOPEB-BJKOFHAPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 537.58, ALogP 4.18, HBA 6, HBD 2, PSA 89.13, QED 0.45
Compound (SMILES): Cc1ccc([C@H](CC(=O)N2CCOCC2)C(=O)N[C@H](CNc2ccc(OC(F)(F)F)cc2)C(C)C)cc1
InChIKey: DGYZBMMOVGHABN-BJKOFHAPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.58, ALogP 4.48, HBA 5, HBD 2, PSA 79.9, QED 0.48
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIKey: RDZCAQUTTHHOFB-XZOQPEGZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 575.55, ALogP 5.19, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1cccc(C(F)(F)F)c1
InChIKey: VFIINNXDHUALJV-XZOQPEGZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.55, ALogP 5.19, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): CC(C)[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccccc1C(F)(F)F
InChIKey: UPHPOJUBQMILJG-JTHBVZDNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 575.55, ALogP 5.19, HBA 5, HBD 2, PSA 79.9, QED 0.38
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@@H](CC(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIKey: WVXJSILFDKEKGC-KKSFZXQISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 547.5, ALogP 4.55, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): O=C(N[C@H](CNc1ccc(OC(F)(F)F)cc1)C1CC1)[C@@H](CC(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIKey: SCMZSMNINRMDKK-XZOQPEGZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 573.53, ALogP 4.94, HBA 5, HBD 2, PSA 79.9, QED 0.39
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@@H](CC(=O)N1CCOCC1)c1ccc(C(F)(F)F)cc1
InChIKey: LCNDBRZXONXLLV-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 533.47, ALogP 4.16, HBA 5, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): N=C(N)N/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIKey: GIUBSOFBEXFZNZ-DNTJNYDQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.66, ALogP 3.5, HBA 3, HBD 3, PSA 83.49, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1
InChIKey: ZIGBEENSXYZRST-WQLSENKSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.3, ALogP 3.3, HBA 5, HBD 1, PSA 88.74, QED 0.76
Compound (SMILES): N=C(N)N/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: QLZIJPLTRJOVDN-DJKKODMXSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of soluble human furin using boc-RVRR-MCA as substrate incubated for 45 mins and measured by fluorescence assay
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.76, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): COc1ccc(OC)c(CCNC(=S)Nc2ccc(Br)cn2)c1
InChIKey: GNLVRKKIIIVZHZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 396.31, ALogP 3.39, HBA 4, HBD 2, PSA 55.41, QED 0.73
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCCC2)CN1)N1CCSC1
InChIKey: CAYUQTVFTPSSLB-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 255.39, ALogP 0.35, HBA 4, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCCCC2)CN1)N1CCSC1
InChIKey: HXLCDEDRBBCWEN-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 269.41, ALogP 0.74, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCOCC2)CN1)N1CCSC1
InChIKey: RULZTBZOLUHONP-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 271.39, ALogP -0.42, HBA 5, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CN1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIKey: PDLJCDJDMMJULV-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 284.43, ALogP -0.5, HBA 5, HBD 1, PSA 38.82, QED 0.74
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: KLAOSGPASHHPBZ-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 346.5, ALogP 1.07, HBA 5, HBD 1, PSA 38.82, QED 0.89
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(Cc3ccccc3)CC2)CN1)N1CCSC1
InChIKey: YZHNHRBAIKBKQE-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 360.53, ALogP 1.07, HBA 5, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: ROHCNTYQICMVSY-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 436.63, ALogP 2.66, HBA 5, HBD 1, PSA 38.82, QED 0.78
Compound (SMILES): COc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1
InChIKey: KFYJNEZPHUKBFQ-WMZOPIPTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 376.53, ALogP 1.08, HBA 6, HBD 1, PSA 48.05, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(F)cc3)CC2)CN1)N1CCSC1
InChIKey: DIBNEHHXZULNFK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 364.49, ALogP 1.21, HBA 5, HBD 1, PSA 38.82, QED 0.87
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(Cl)cc3)CC2)CN1)N1CCSC1
InChIKey: HUCAZWQANUYDPW-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 380.95, ALogP 1.73, HBA 5, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3cccc(Cl)c3)CC2)CN1)N1CCSC1
InChIKey: WMUTYQVESCHNSK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 380.95, ALogP 1.73, HBA 5, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccccc3Cl)CC2)CN1)N1CCSC1
InChIKey: PXABPMMKOLLIJA-HOCLYGCPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 380.95, ALogP 1.73, HBA 5, HBD 1, PSA 38.82, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(Br)cc3)CC2)CN1)N1CCSC1
InChIKey: OVZZZQYNYSUYJS-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.4, ALogP 1.83, HBA 5, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1
InChIKey: ZHJLERMYNKCYGH-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.5, ALogP 0.98, HBA 7, HBD 1, PSA 81.96, QED 0.61
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1
InChIKey: SJJGGIHSWNQIAO-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 371.51, ALogP 0.94, HBA 6, HBD 1, PSA 62.61, QED 0.85
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cc3)CC2)CN1)N1CCSC1
InChIKey: OARNSLYTQMKDIK-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 414.5, ALogP 2.09, HBA 5, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CN1)N1CCSC1
InChIKey: NRZZQAASFXCWHJ-YOEHRIQHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 415.39, ALogP 2.38, HBA 5, HBD 1, PSA 38.82, QED 0.82
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)cc1C#N
InChIKey: GFRWMDZJFFMKMI-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 396.52, ALogP 0.82, HBA 7, HBD 1, PSA 86.4, QED 0.81
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCC(c3ccccc3)CC2)CN1)N1CCSC1
InChIKey: ZRRZCCILRVBHFY-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 345.51, ALogP 2.13, HBA 4, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCC(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1
InChIKey: JJZYTZXFCCJKMT-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 390.51, ALogP 2.04, HBA 6, HBD 1, PSA 78.72, QED 0.63
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCCN(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1
InChIKey: ITTDLZYGHITPFM-ROUUACIJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 405.52, ALogP 1.37, HBA 7, HBD 1, PSA 81.96, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccccn3)CC2)CN1)N1CCSC1
InChIKey: ZCPOVWYMUAMOPH-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 347.49, ALogP 0.47, HBA 6, HBD 1, PSA 51.71, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccncc3)CC2)CN1)N1CCSC1
InChIKey: OQHWEIOKXKXNFF-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 347.49, ALogP 0.47, HBA 6, HBD 1, PSA 51.71, QED 0.86
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(Cl)cn3)CC2)CN1)N1CCSC1
InChIKey: JESQDCSOYRAYET-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 381.93, ALogP 1.12, HBA 6, HBD 1, PSA 51.71, QED 0.85
Compound (SMILES): N#Cc1ccnc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)c1
InChIKey: KADMBDCTIGXDBC-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 372.5, ALogP 0.34, HBA 7, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)CN1)N1CCSC1
InChIKey: MAZMJZPWHREVQB-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 392.49, ALogP 0.38, HBA 8, HBD 1, PSA 94.85, QED 0.58
Compound (SMILES): O=C([C@@H]1C[C@H](N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CN1)N1CCSC1
InChIKey: ZVXHJLAUJDNUSO-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 415.49, ALogP 1.49, HBA 6, HBD 1, PSA 51.71, QED 0.81
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)nc1
InChIKey: IQCXFICIUMLNPY-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 372.5, ALogP 0.34, HBA 7, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): N#Cc1cccnc1N1CCN([C@@H]2CN[C@H](C(=O)N3CCSC3)C2)CC1
InChIKey: GCBZDMRXOLLFKL-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat plasma by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 372.5, ALogP 0.34, HBA 7, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): Cn1cnc(NCc2cccnc2)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: AXDBDJYWZREUEN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1cnc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: HMJUXIMNHMHOPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.4, ALogP 4.07, HBA 6, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cn1cnc(NCCc2ccc3c(c2)OCO3)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: BPKFWXHEWJBXSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 432.4, ALogP 4.07, HBA 6, HBD 2, PSA 77.41, QED 0.61
Compound (SMILES): Cn1cnc(NCc2cccnc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: RFFINXLCCJZRDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YPRPVGHSVKPNAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: GQBONCYQEFXYJX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 375.35, ALogP 3.7, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: LZVWFFXHOYOAET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 391.35, ALogP 3.58, HBA 6, HBD 2, PSA 81.07, QED 0.67
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: ZZPFELDPNUPEOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.35, ALogP 3.58, HBA 6, HBD 2, PSA 81.07, QED 0.67
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(Cl)cc1
InChIKey: IVDPKMYSAYEHSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by cell-based assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 341.8, ALogP 3.33, HBA 5, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1cccc(Cl)c1
InChIKey: SYKLWGGCVRAADQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 341.8, ALogP 3.33, HBA 5, HBD 2, PSA 71.84, QED 0.75
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: GRWWMWQTKFKHLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.47, ALogP 3.98, HBA 5, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): CC(C)c1ccc(NC(=O)c2c(NCc3ccncc3)ncn2C)cc1
InChIKey: CEDYKRBCAXLBBQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.44, ALogP 3.8, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: LTXNZHKYXXSYPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 4.35, HBA 5, HBD 2, PSA 71.84, QED 0.52
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: LZZDSIASSRHHCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.47, HBA 6, HBD 2, PSA 81.07, QED 0.48
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1ccc(Cc2ccccc2)cc1
InChIKey: CEIJGXADGDLWQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.27, HBA 5, HBD 2, PSA 71.84, QED 0.49
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1C(=O)Nc1cnc2ccccc2c1
InChIKey: HLIHZLFNMDYORN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by HTRF assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 358.41, ALogP 3.23, HBA 6, HBD 2, PSA 84.73, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc(CCc2ccc(F)cc2)cn1
InChIKey: PABZJFZRAJANGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 359.4, ALogP 3.98, HBA 3, HBD 0, PSA 47.03, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc(CCc2ccc(F)cc2)nc1
InChIKey: STAZSACUQPAKDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.4, ALogP 3.98, HBA 3, HBD 0, PSA 47.03, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc(/C=C/c2ccc(F)cc2)cn1
InChIKey: BPSGUTHNLYFYMX-OWOJBTEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)c1ccc(/C=C/c2ccc(F)cc2)nc1
InChIKey: VJDPPNNCFURYHW-FPYGCLRLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2)nc1)c1cccc(F)c1
InChIKey: GEDVVWSAYINLFO-RMKNXTFCSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2)nc1)c1ccccc1F
InChIKey: HCQGGYRWBPHDIG-JXMROGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2)nc1
InChIKey: ANNXZFGXMGNRDN-DHZHZOJOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 339.39, ALogP 4.22, HBA 3, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccccc2F)nc1)c1ccccc1F
InChIKey: AMJJFRAHQZYBJE-MDZDMXLPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2cccc(F)c2)nc1)c1ccccc1F
InChIKey: NHBSENMOHAEDAT-CMDGGOBGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 357.38, ALogP 4.36, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccncc2)nc1)c1ccccc1F
InChIKey: QALZHYNSPGJGIB-AATRIKPKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 340.38, ALogP 3.62, HBA 4, HBD 0, PSA 59.92, QED 0.73
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2F)nc1)c1ccccc1F
InChIKey: PNIRAOQLYCRNSM-SOFGYWHQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 375.37, ALogP 4.5, HBA 3, HBD 0, PSA 47.03, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2Cl)nc1)c1ccccc1F
InChIKey: AGNKOCOPBGDROC-SOFGYWHQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.83, ALogP 5.02, HBA 3, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1/C=C/c1ccc(S(=O)(=O)c2ccccc2F)cn1
InChIKey: XRIYQJQTBYCRKS-VQHVLOKHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.41, ALogP 4.67, HBA 3, HBD 0, PSA 47.03, QED 0.67
Compound (SMILES): N#Cc1cc(F)ccc1/C=C/c1ccc(S(=O)(=O)c2ccccc2F)cn1
InChIKey: WKFCBROSCKHSNN-SOFGYWHQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 382.39, ALogP 4.23, HBA 4, HBD 0, PSA 70.82, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccc(F)cc2O)nc1)c1ccccc1F
InChIKey: QMVRSBUQOIXYIF-SOFGYWHQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.38, ALogP 4.07, HBA 4, HBD 1, PSA 67.26, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(/C=C/c2ccccc2O)nc1)c1ccccc1F
InChIKey: YNXMRPPJUWZMOJ-MDZDMXLPSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 355.39, ALogP 3.93, HBA 4, HBD 1, PSA 67.26, QED 0.77
Compound (SMILES): COc1cc(F)ccc1/C=C/c1ccc(S(=O)(=O)c2ccccc2F)cn1
InChIKey: KWUCWCAVKSOOTH-VQHVLOKHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.41, ALogP 4.37, HBA 4, HBD 0, PSA 56.26, QED 0.65
Compound (SMILES): [O-][S+](c1ccc(/C=C/c2ccc(F)cc2)nc1)c1ccccc1F
InChIKey: YRQCJPSWALKIBN-JXMROGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.38, ALogP 4.7, HBA 2, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): [O-][S+](c1ccc(/C=C/c2ccc(F)cc2F)nc1)c1ccccc1F
InChIKey: OORCBDUKAGBPKM-SOFGYWHQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.37, ALogP 4.84, HBA 2, HBD 0, PSA 35.95, QED 0.63
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2)nc1
InChIKey: YFWOOEBYKGJCJO-DHZHZOJOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.39, ALogP 4.56, HBA 2, HBD 0, PSA 35.95, QED 0.66
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1
InChIKey: DLASHKPJUVPKQY-VQHVLOKHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesurgeline from human 5HT2C receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.38, ALogP 4.7, HBA 2, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): COc1cccc(C2=NCCc3c2[nH]c2ccccc32)c1
InChIKey: OOQVRZODYJGIGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 276.34, ALogP 3.57, HBA 2, HBD 1, PSA 37.38, QED 0.76
Compound (SMILES): Oc1cccc(C2NCCc3c2[nH]c2ccccc32)c1
InChIKey: PBHDVNKOSVXBHD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.33, ALogP 3.11, HBA 2, HBD 3, PSA 48.05, QED 0.63
Compound (SMILES): COc1cccc(C2=NCCc3c2[nH]c2ccc(OC)cc32)c1
InChIKey: LGJFIMWHIPCVAQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 306.37, ALogP 3.58, HBA 3, HBD 1, PSA 46.61, QED 0.8
Compound (SMILES): COc1cccc(C2NCCc3c2[nH]c2ccccc32)c1
InChIKey: LACQLKYZMSEMTM-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans isocitrate lyase
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 278.36, ALogP 3.41, HBA 2, HBD 2, PSA 37.05, QED 0.75
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3c1cc([N+](=O)[O-])cn1C
InChIKey: LGTFLTXJSPOWDA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 324.34, ALogP 2.82, HBA 5, HBD 1, PSA 85.45, QED 0.59
Compound (SMILES): COc1cccc(CC2NCCc3c2[nH]c2ccc(OC)cc32)c1
InChIKey: RVMXCARDLOKQQD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 322.41, ALogP 3.61, HBA 3, HBD 2, PSA 46.28, QED 0.77
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccc2c(c1)OCO2
InChIKey: GSJJDYOIKNLJCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 336.39, ALogP 3.33, HBA 4, HBD 2, PSA 55.51, QED 0.77
Compound (SMILES): CCCSc1ccccc1CC1NCCc2c1[nH]c1ccccc21
InChIKey: YFRIVUKULQQDNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 336.5, ALogP 5.1, HBA 2, HBD 2, PSA 27.82, QED 0.63
Compound (SMILES): CSc1ccccc1CC1NCCc2c1[nH]c1ccccc21
InChIKey: WMZQUSIXJTZPOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 308.45, ALogP 4.32, HBA 2, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CSc1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1
InChIKey: LZTWMUALJKFQJM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.45, ALogP 4.32, HBA 2, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): CC(=O)OC1CCCc2ccc(/N=C/N3CCc4ccccc4C3)cc21
InChIKey: ASMHEURTLBOCKH-HZHRSRAPSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.45, ALogP 4.35, HBA 3, HBD 0, PSA 41.9, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)N(C(=O)OC(C)(C)C)CC3)CC2
InChIKey: VZZJAZOBBQGWCX-WGOQTCKBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.54, ALogP 4.72, HBA 5, HBD 0, PSA 63.6, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C(OC(C)=O)CCC3)CC2
InChIKey: LHDVHKCXIMBGFK-MFKUBSTISA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.5, ALogP 4.36, HBA 5, HBD 0, PSA 60.36, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)C(OC(C)=O)CCCC3)CC2
InChIKey: NPYZSFJJFCSMMV-WGOQTCKBSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M4 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 422.53, ALogP 4.75, HBA 5, HBD 0, PSA 60.36, QED 0.3