lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: MMQDSLKYJQNMKJ-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.39, ALogP 1.59, HBA 8, HBD 2, PSA 172.99, QED 0.36
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LKBUTYPNWIPXNY-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.39, ALogP 1.59, HBA 8, HBD 2, PSA 172.99, QED 0.36
Compound (SMILES): CCCc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1
InChIKey: IKGHVIFRTXJEFY-WWPLQOFTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease enzyme.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 685.93, ALogP 3.35, HBA 9, HBD 3, PSA 141.17, QED 0.29
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QRUJUTKGTLOQMP-CNJHCESRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1057.27
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: QHGJKFDEUSXYAA-TXFLVTEJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1123.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: DKAZHQXQIKBPTF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.51, ALogP 4.53, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): CCCCCc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: BFUQXEBNBYWFLZ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 425.53, ALogP 4.96, HBA 3, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc2ccccc2c1
InChIKey: NBKXBXVNACLLCU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.46, ALogP 4.39, HBA 3, HBD 2, PSA 70.56, QED 0.53
Compound (SMILES): Clc1cccc(Nc2nccc(-n3cnc4ccccc43)n2)c1
InChIKey: VTLJOVYRGQXDDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cnc4ccccn34)n2)c1
InChIKey: ADNQLYCKDLXBLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 321.77, ALogP 4.19, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCc1nnc2c(N)nc3cc(Cl)c(Cl)cc3n12
InChIKey: XEMRIYMFVYYGGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 282.13, ALogP 2.73, HBA 5, HBD 1, PSA 69.1, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DLYVGVOGPLQZFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 380.43, ALogP 2.49, HBA 7, HBD 2, PSA 115.27, QED 0.56
Compound (SMILES): CN(C)c1nc2ccccc2n2cnnc12
InChIKey: QODXOYXKSDVVFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 213.24, ALogP 1.34, HBA 5, HBD 0, PSA 46.32, QED 0.61
Compound (SMILES): CCCCc1noc([C@@H]2OC(C(=O)O)=C[C@H](N)[C@H]2NC(C)=O)n1
InChIKey: SZNFYDJPDQHAKP-XXILOJSOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A virus sialidase
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 324.34, ALogP 0.28, HBA 7, HBD 3, PSA 140.57, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(C=O)cc3C)cc2)cc1CCCN(C)C
InChIKey: ZTBUTAAOIRETCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60484
Assay: In vitro binding affinity towards 5-hydroxytryptamine 1D receptor in guinea-pig striatum in presence of BMY-7378 and mesulergine
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 430.55, ALogP 5.23, HBA 4, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: MIAKGRHWWFOBOU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.84, ALogP 2.24, HBA 8, HBD 2, PSA 172.99, QED 0.34
Compound (SMILES): CC(C)(S)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WVBAQEAIWRWFHV-QGJHNQGFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1125.39
Compound (SMILES): CCCCC(=N)NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4C1(CCN2CC1CC1)C3O5
InChIKey: LHABVQRHEYQPMS-FHLQZRSLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for its binding affinity against Opioid receptor mu 1 of guinea pig brain membrane by displacing [3H]DAMGO
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 526.68, ALogP 4.83, HBA 5, HBD 5, PSA 104.6, QED 0.22
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HHBPKZBAARQLJG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.39, ALogP 1.59, HBA 8, HBD 2, PSA 172.99, QED 0.36
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIKey: CVXKLRNQSFWADW-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 364.38, ALogP 2.26, HBA 5, HBD 1, PSA 117.82, QED 0.59
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)N(C)C
InChIKey: VXWMZNJXSNDLQK-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 331.35, ALogP 0.68, HBA 5, HBD 1, PSA 121.06, QED 0.58
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F
InChIKey: DMGJZALHACJGRU-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 356.28, ALogP 1.72, HBA 5, HBD 1, PSA 117.82, QED 0.61
Compound (SMILES): CC(C(=O)O)N(Cc1ccccc1[N+](=O)[O-])S(C)(=O)=O
InChIKey: SHHCEBVPGFCVNO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 302.31, ALogP 0.83, HBA 5, HBD 1, PSA 117.82, QED 0.61
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(-c2ccccc2)cc1
InChIKey: POHUVCDEBXYNHX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 431.5, ALogP 4.9, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(S(=O)(=O)CC)CC2)CC1
InChIKey: KDMFWQZABCPNHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor
Measurement: Ki = 74.47 nM (pChEMBL 7.130000114440918)
Descriptors: MW 532.73, ALogP 4.07, HBA 6, HBD 0, PSA 83.99, QED 0.51
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2NC1=O)c1ccc[nH]1
InChIKey: MQRCNHWIJBHISY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.36, ALogP 2.7, HBA 3, HBD 3, PSA 86.35, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LPIIMXJXFCNIFF-OFNKIYASSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 2.51, HBA 4, HBD 2, PSA 87.79, QED 0.68
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccccc2Cl)n1
InChIKey: XHVVXSLELBPOBX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 335.8, ALogP 4.5, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CN(Cc1cc2ccccc2n1Cc1ccc(O)cc1)C(=O)c1ccc(O)cc1
InChIKey: CKRBUNPOJQSAOF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.45, ALogP 4.37, HBA 4, HBD 2, PSA 65.7, QED 0.54
Compound (SMILES): CCCCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C(C)CC
InChIKey: FYULQKSAMXDPLJ-IPEXIJNSSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to Endothelin A receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 610.78, ALogP 4.42, HBA 7, HBD 2, PSA 138.68, QED 0.28
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CCN
InChIKey: LTMDLAXVPFVGPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.34, ALogP 3.1, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1C
InChIKey: YWMWOFSCNNTOND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 258.41, ALogP 3.49, HBA 2, HBD 0, PSA 15.6, QED 0.79
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IBSSPYAGEMWLBR-NRQMHRBESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 8.94 nM (pChEMBL 8.050000190734863)
Descriptors: MW 814.9, ALogP -1.23, HBA 9, HBD 11, PSA 334.76, QED 0.02
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)O)NC1=O
InChIKey: KDRDDUWNTUSPFR-IAGZALEMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P30875
Assay: Compound was tested for the inhibition of mSSTR2b
Measurement: IC50 = 13.62 nM (pChEMBL 7.869999885559082)
Descriptors: MW 932.14, ALogP 0.42, HBA 12, HBD 11, PSA 299.96, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(O)ccc32)CCCCC1
InChIKey: KTEIKJDTMFXKOP-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 712.74, ALogP 1.46, HBA 8, HBD 8, PSA 242.18, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2ccc3cc(N(C)C)ccc32)CCCCC1
InChIKey: LOXFCSUCNZKZGQ-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 739.81, ALogP 1.82, HBA 8, HBD 7, PSA 225.19, QED 0.08
Compound (SMILES): COc1ccc2c(ccn2CCCNC(=O)[C@H](CC(N)=O)NC(=O)C2(NC(=O)[C@H](Cc3ccc(CP(=O)(O)O)cc3)NC(C)=O)CCCCC2)c1
InChIKey: KXTNXHLYXOXMOA-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 726.77, ALogP 1.76, HBA 8, HBD 7, PSA 231.18, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCn2cc(C)c3ccccc32)CCCCC1
InChIKey: KELHZTVETRVDHZ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb-SH2 domain binding to phosphorylated carboxy-terminal intracellular domain of epidermal growth factor receptor
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 710.77, ALogP 2.06, HBA 7, HBD 7, PSA 221.95, QED 0.09
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)Cc2ccccc2)CC1
InChIKey: NWNXAOPJFFMSJS-PMERELPUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 551.69, ALogP 4.57, HBA 3, HBD 3, PSA 97.54, QED 0.3
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OCC(C)C)CC2)CC1
InChIKey: DWUMIEZPQFLMBC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 540.73, ALogP 5.51, HBA 6, HBD 0, PSA 76.15, QED 0.44
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1CC1=NCCN1
InChIKey: JLVBPZLGXWLQKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 230.35, ALogP 2.84, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc(Cl)cc2)[N+]([O-])=C(c2ccccc2F)c2ccccc21
InChIKey: JIYPVUALLSAUFC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 437.86, ALogP 3.56, HBA 3, HBD 1, PSA 75.48, QED 0.5
Compound (SMILES): COC(=O)c1ccc(C(=O)N2CCc3c(n(Cc4ccc(O)cc4)c4ccccc34)C2)cc1
InChIKey: XEKAUCBRVSEJEG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.5, ALogP 4.38, HBA 5, HBD 1, PSA 71.77, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LPIIMXJXFCNIFF-NFBKMPQASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 412.49, ALogP 2.51, HBA 4, HBD 2, PSA 87.79, QED 0.68
Compound (SMILES): O=C1CCCN1c1nc2ccccc2n2cnnc12
InChIKey: VPZPULIUKDKCTD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.4, HBA 5, HBD 0, PSA 63.39, QED 0.66
Compound (SMILES): CN1C(=O)C(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: BHERLKVKOAHWMG-GEPVFLLWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 512.61, ALogP 4.08, HBA 5, HBD 2, PSA 100.1, QED 0.52
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(F)cc1
InChIKey: PZEDDWACDAXDNI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.38, ALogP 1.82, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccccc1
InChIKey: QBYIMEIVWGWYFH-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 379.39, ALogP 1.68, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc2ccccc12
InChIKey: SDQDRWVNZJYOMM-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 408.41, ALogP 3.68, HBA 5, HBD 3, PSA 124.81, QED 0.33
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(F)cc1F
InChIKey: YKYVREYREMAPJP-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.33, ALogP 2.8, HBA 5, HBD 3, PSA 124.81, QED 0.39
Compound (SMILES): COc1cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c2c(OC)c1OC
InChIKey: DPMAMVLUCQLSPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 428.39, ALogP 3.34, HBA 9, HBD 0, PSA 110.5, QED 0.43
Compound (SMILES): Cc1ccc(C)c(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cc(C)ccc3C)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)c1
InChIKey: ILUZTGNKABEPFV-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 672.83, ALogP 5.22, HBA 7, HBD 6, PSA 173.41, QED 0.13
Compound (SMILES): CCC(C)c1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)ccn1
InChIKey: HJGGEQSINIZGAQ-WSSRBVAHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease enzyme.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 699.96, ALogP 3.91, HBA 9, HBD 3, PSA 141.17, QED 0.28
Compound (SMILES): CCc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(CC)n1
InChIKey: DKDIFFWERNVBSM-VHFAWWBMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease enzyme.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 699.96, ALogP 3.52, HBA 9, HBD 3, PSA 141.17, QED 0.29
Compound (SMILES): CCCCc1cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)cc(CCCC)n1
InChIKey: IGGUZTVFIJYACD-JACQBIKPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease enzyme.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 756.07, ALogP 5.08, HBA 9, HBD 3, PSA 141.17, QED 0.2
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: IZFLEKMFQRVPCL-LCQOSCCDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 398.47, ALogP 2.49, HBA 4, HBD 3, PSA 96.58, QED 0.62
Compound (SMILES): Cc1cc(Br)cc(C)c1CC1=NCCN1
InChIKey: XWSXHGJVQZINIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT trifluoroacetate as radioligand
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 267.17, ALogP 2.61, HBA 2, HBD 1, PSA 24.39, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: CZJLEWKLJVYQIZ-NTACYJAKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Functional activity at the mouse melanocortin 1 receptor
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1067.27
Compound (SMILES): CCCCS(=O)(=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C(C)C
InChIKey: IFLIQLQVUMXNFU-XCZPVHLTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for the binding affinity against Endothelin A receptor
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 596.75, ALogP 4.03, HBA 7, HBD 2, PSA 138.68, QED 0.3
Compound (SMILES): CCCCS(=O)(=O)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C(C)C
InChIKey: IFLIQLQVUMXNFU-XTEPFMGCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Compound was tested for the binding affinity against Endothelin A receptor
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 596.75, ALogP 4.03, HBA 7, HBD 2, PSA 138.68, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: KQQMQTXLAKMJCT-CSMDKSQMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 537.62, ALogP 4.54, HBA 5, HBD 4, PSA 124.68, QED 0.29
Compound (SMILES): Fc1ccc2nc(NC3CCCCC3)c3nnc(C(F)(F)F)n3c2c1
InChIKey: YCGCMMCDZGLLDG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 353.32, ALogP 4.18, HBA 5, HBD 1, PSA 55.11, QED 0.7
Compound (SMILES): FC(F)(F)c1nnc2c(NC3CCCCC3)nc3ccc(Cl)cc3n12
InChIKey: BWCYPWZIGFIYCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.78, ALogP 4.69, HBA 5, HBD 1, PSA 55.11, QED 0.71
Compound (SMILES): O=C(c1ccc(Cl)cc1Cl)N1CCc2c(n(Cc3ccc(O)cc3)c3ccccc23)C1
InChIKey: STZTVARPXKBIBS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Antibacterial activity against Staphylococcus aureus FabI
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.35, ALogP 5.9, HBA 3, HBD 1, PSA 45.47, QED 0.42
Compound (SMILES): FC(F)(F)c1nnc2c(NC3CCCC3)nc3ccc(Cl)cc3n12
InChIKey: BZULZOAWPMZGRT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 355.75, ALogP 4.3, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCN(C(=O)OC(C)C)CC2)CC1
InChIKey: DRCBVHVCMKPDSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 526.7, ALogP 5.26, HBA 6, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC=O)N=C(c2ccccc2)c2ccccc21
InChIKey: PZJONTZFZOJDJJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 1.51, HBA 5, HBD 1, PSA 88.07, QED 0.62
Compound (SMILES): COc1ccc2c(c1)nc(N)c1nncn12
InChIKey: PQDMOVHFEJISKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 215.22, ALogP 0.87, HBA 6, HBD 1, PSA 78.33, QED 0.65
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(Cl)c(Cl)c1
InChIKey: SLKXASVZRYFIDY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.29, ALogP 4.54, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)Cc1ccccc1
InChIKey: TVVXNKNDFJCLHF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 393.42, ALogP 1.82, HBA 6, HBD 2, PSA 129.85, QED 0.4
Compound (SMILES): Cc1cc(C)cc(CN(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2)c1
InChIKey: KWYBCHYLXFETGY-SANMLTNESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 439.56, ALogP 4.78, HBA 2, HBD 2, PSA 65.2, QED 0.44
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)N(C)C
InChIKey: GGDPCRVSMNGPSX-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.37, ALogP 0.1, HBA 6, HBD 2, PSA 133.09, QED 0.41
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](COCc3ccccc3)C(=O)N(C)Cc3ccccc3)CC2)c2ccccc21
InChIKey: BYUMATUURCXQEB-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 558.75, ALogP 5.07, HBA 5, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: VUKVKJUEOPXROO-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.24, ALogP 3.83, HBA 5, HBD 3, PSA 124.81, QED 0.37
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)cc1
InChIKey: SILIZLDVCNOAMI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.8, ALogP 3.18, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): Brc1c(NC2=NCCN2)ccc2c1NCCN2
InChIKey: CETMNKCDAHCKRC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 296.17, ALogP 1.66, HBA 5, HBD 4, PSA 60.48, QED 0.64
Compound (SMILES): CC1CN=C(Nc2ccc3nccnc3c2Br)N1
InChIKey: XBTUHMKOYJCXOJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 306.17, ALogP 2.15, HBA 5, HBD 2, PSA 62.2, QED 0.85
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(N)C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
InChIKey: GDJRUOYFWQVBRL-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity towards factor VIIa/TF was determined
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.46, ALogP 3.35, HBA 6, HBD 6, PSA 192.35, QED 0.11
Compound (SMILES): CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PGKXDIMONUAMFR-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Inhibition of [125I]NKA binding to neurokinin NK2 receptor from rat duodenum membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 552.55, ALogP 6.37, HBA 3, HBD 1, PSA 52.65, QED 0.34
Compound (SMILES): Brc1c(NC2=NCCS2)ccc2nccnc12
InChIKey: KSVHJUZGYJOCLG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) cells using [3H]rauwolscine
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 309.19, ALogP 2.91, HBA 5, HBD 1, PSA 50.17, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: HQQWJMHWSCQSQO-XQZUBTRRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 498.58, ALogP 4.05, HBA 5, HBD 3, PSA 108.89, QED 0.48
Compound (SMILES): Nc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12
InChIKey: GYNKKKFNGKPORG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 271.18, ALogP 2.02, HBA 5, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): CC(C)Nc1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12
InChIKey: HUJWOLVLCIXWRX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 313.26, ALogP 3.26, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CC(C)Nc1nc2ccc(Cl)cc2n2c(C(F)(F)F)nnc12
InChIKey: SPIXJGUPZUGTCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 329.71, ALogP 3.77, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC/N=C(\S)NCCCc1c[nH]cn1
InChIKey: INUMQGHTUJTDBB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked contractile response of isolated guinea pig jejunum segments.
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 212.32, ALogP 1.24, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): CN1C(=O)C(NC(=O)c2cccc(I)c2)N=C(c2ccccc2F)c2ccccc21
InChIKey: SEIABTQHADRMGY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 513.31, ALogP 4, HBA 3, HBD 1, PSA 61.77, QED 0.54
Compound (SMILES): N#Cc1ccc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)cc1
InChIKey: ZOQPAYLJRHTLQQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.41, ALogP 3.1, HBA 4, HBD 2, PSA 94.35, QED 0.73
Compound (SMILES): O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccc(O)cc1
InChIKey: YUNMDDZUUKCCKX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.4, ALogP 2.94, HBA 4, HBD 3, PSA 90.79, QED 0.66
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: YXXIQAWIZFAIOP-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.34, ALogP 2.38, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CCCCCCCCCCCCOc1cc(OC)c(OC)c2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: NRVYXEXIXSRTPV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 498.62, ALogP 7.19, HBA 7, HBD 2, PSA 98.36, QED 0.17
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)NS(=O)(=O)c1ccc(F)cc1
InChIKey: NUTJQKBHBFIEQH-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.41, ALogP 1.53, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): CCCCCCCCCCCCOc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(OC)c1OC
InChIKey: RLGISJYYVSAJCM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit 5-lipoxygenase in rat basophilic leukemia cells.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 498.62, ALogP 7.19, HBA 7, HBD 2, PSA 98.36, QED 0.17
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: FNDMCYOVTUKDBA-PMERELPUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 518.66, ALogP 5.51, HBA 2, HBD 2, PSA 68.44, QED 0.35
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(N3CCN(C4CCCCC4)CC3)C(F)(F)F)cc2)cc1
InChIKey: IABCBMLUYJFQMB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.6, ALogP 5.42, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: RBEXYWXIIUYFFI-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 721.34, ALogP 5.59, HBA 6, HBD 2, PSA 129.85, QED 0.12
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=S)NC(=O)c1ccccc1
InChIKey: TVMJCOCKUZDQAR-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 402.43, ALogP 2.01, HBA 6, HBD 3, PSA 124.81, QED 0.29
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])Sc1ccccc1[N+](=O)[O-]
InChIKey: KXABMRVHZONRQF-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.39, ALogP 2.91, HBA 8, HBD 2, PSA 138.85, QED 0.3
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N(C)Cc3cc(C)cc(C)c3)CC2)c2ccccc21
InChIKey: YAZQHTDRBQHAQK-HKBQPEDESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 595.81, ALogP 6.2, HBA 4, HBD 2, PSA 71.68, QED 0.25
Compound (SMILES): CSN1CC2(CCN(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)c2ccccc21
InChIKey: YMHCJHSBHKJKCC-NDEPHWFRSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of cloned human NK1 (Neurokinin 1) receptor, stably expressed in chinese hamster ovary (CHO) cells was determined
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 690.71, ALogP 7.7, HBA 5, HBD 2, PSA 77.67, QED 0.12
Compound (SMILES): CN1CCN(CCN2CCN([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O
InChIKey: OJVLTRBLPKFAOC-LADGPHEKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 440.54, ALogP 3.53, HBA 3, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): CC1(C)SSC[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IREGTTSUCNOKNE-KGFXBMCJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1157.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DJNNDRRKPBTKBK-ZBFHKCPLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase.
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1047.32
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])C(C)C(=O)NO)cc1
InChIKey: BIQVCMPTCWVLRY-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 421.43, ALogP 1.88, HBA 7, HBD 2, PSA 146.92, QED 0.29
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C(N)=O)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: JDMLRAOKSMUFSO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 455.62, ALogP 3.34, HBA 5, HBD 1, PSA 81.86, QED 0.65
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C3CCCCC3)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: CSHHMALNFJAJIB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards the cloned human Muscarinic acetylcholine receptor M1
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 494.75, ALogP 6.43, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): O=C1NCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: GHAMYXPEZSUOCU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from rat striatal membranes
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.52, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: WXDIYCAJONWGGG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.39, ALogP 2.81, HBA 10, HBD 2, PSA 181.99, QED 0.26
Compound (SMILES): CC(C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])Sc1ccc([N+](=O)[O-])cc1
InChIKey: YGNBXMMBEIMICG-UHFFFAOYSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibitory activity against clostridium histolyticum collagenase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.39, ALogP 2.91, HBA 8, HBD 2, PSA 138.85, QED 0.3
Compound (SMILES): COCCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1
InChIKey: JDXDUTOQTGQWJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.51, ALogP 2.85, HBA 8, HBD 2, PSA 110.51, QED 0.39
Compound (SMILES): CCNc1nc2ccccc2n2c(CC)nnc12
InChIKey: CHGBCRZJIYWPIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 241.3, ALogP 2.27, HBA 5, HBD 1, PSA 55.11, QED 0.76
Compound (SMILES): CCSc1ccc2ncc(-c3ccnc(Nc4ccc(S(=O)(=O)NCCOC)cc4)n3)n2c1
InChIKey: RUMYYOSNSRQLJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 484.61, ALogP 3.57, HBA 9, HBD 2, PSA 110.51, QED 0.26
Compound (SMILES): CCCC(=O)Nc1cn(COC)c(C(=O)Nc2cn(COC)c(C(=O)NCCOc3ccc4nc5c(cc4c3)Cn3c-5cc4c(c3=O)COC(=O)C4(O)CC)n2)n1
InChIKey: UXJWWYWMMPKWNK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 2417 nM (pChEMBL 5.619999885559082)
Descriptors: MW 783.8, ALogP 2.48, HBA 16, HBD 4, PSA 232.05, QED 0.09
Compound (SMILES): CCCC(=O)Nc1cn(COC)c(C(=O)NCCOc2ccc3nc4c(cc3c2)Cn2c-4cc3c(c2=O)COC(=O)C3(O)CC)n1
InChIKey: YATXSADEIZFVBB-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 2382 nM (pChEMBL 5.619999885559082)
Descriptors: MW 630.66, ALogP 2.43, HBA 12, HBD 3, PSA 175.9, QED 0.15
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6ccc(NC(=O)CCCN(C)C)n6COC)cn5COC)cn4COC)ccc3nc2-1
InChIKey: XYEDQEBUOHVRFB-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibit supercoil relaxation property of topoisomerase I.
Measurement: IC50 = 1973 nM (pChEMBL 5.710000038146973)
Descriptors: MW 977.04, ALogP 3.89, HBA 18, HBD 5, PSA 252.77, QED 0.05
Compound (SMILES): CC(C)c1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(C(C)C)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)cc1
InChIKey: VWHDFJUUEYKFKE-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 700.89, ALogP 6.23, HBA 7, HBD 6, PSA 173.41, QED 0.1
Compound (SMILES): CC(C)(C)c1cccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3cccc(C(C)(C)C)c3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccc3[nH]nc(N)c3c2)c1
InChIKey: CWNUTRRUJFJVNU-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV protease
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 728.94, ALogP 6.58, HBA 7, HBD 6, PSA 173.41, QED 0.1