lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [N-]=[N+]=NC1CC(N=[N+]=[N-])c2cc(C(=O)CC(=O)C(=O)O)ccc21
InChIKey: ZLYMOWNEEIAEFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 314.26, ALogP 3.02, HBA 5, HBD 1, PSA 168.96, QED 0.21
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: AAUOYPBRKRLEND-GSDHBNRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.64, ALogP 3.55, HBA 4, HBD 5, PSA 111.29, QED 0.2
Compound (SMILES): O=C(O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: GYZOTBKIWZNAOC-KCHLEUMXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.66, ALogP 4.22, HBA 4, HBD 4, PSA 95.5, QED 0.22
Compound (SMILES): C[C@H](Cc1ccccc1)NCCc1ccccc1
InChIKey: MRVIUBHXZKIUJZ-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCc1ccccc1
InChIKey: MRVIUBHXZKIUJZ-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards sigma opioid receptor was determined in rat cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CCOc1ccc(CC(C)NCCCc2ccccc2)cc1
InChIKey: JNGOZXBXXKVROX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 297.44, ALogP 4.24, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)C(C)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MIZMTOBUXKAOTL-SFCUUCKSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.63, ALogP 2.94, HBA 6, HBD 5, PSA 124.96, QED 0.27
Compound (SMILES): N#CCCc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: FZYKLDPQTHCASB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 245.23, ALogP 1.37, HBA 4, HBD 1, PSA 95.23, QED 0.46
Compound (SMILES): COc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O
InChIKey: BHESWDLQPPMKLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 277.24, ALogP 1.73, HBA 5, HBD 1, PSA 129.43, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against MCF cells in the membrane preparation using radioligand binding assay.
Measurement: Kd = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): [N-]=[N+]=NCc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: MXECCJRSXQRLTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 247.21, ALogP 1.72, HBA 4, HBD 1, PSA 120.2, QED 0.21
Compound (SMILES): [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(C(=O)CC(=O)C(=O)O)c1
InChIKey: VURPFYWRYMZSHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.25, ALogP 2.53, HBA 5, HBD 1, PSA 168.96, QED 0.19
Compound (SMILES): O=C1NC(=O)c2c1c1c3cccc(O)c3[nH]c1c1[nH]c3c(O)cccc3c21
InChIKey: FETFZHLVPOJEBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro activity against Epidermal growth factor receptor (using poly(Glu4Tyr1) as a substrate)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 357.32, ALogP 3.25, HBA 4, HBD 5, PSA 118.21, QED 0.27
Compound (SMILES): CCN(CC)[C@H]1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: ROIAQVJIJMZSSX-KOPLZXMFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 555.79, ALogP 3.96, HBA 5, HBD 0, PSA 78, QED 0.48
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-HOBMJNCASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1CN=[N+]=[N-]
InChIKey: XTPDVWFMMFGCKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 302.25, ALogP 2.53, HBA 5, HBD 1, PSA 168.96, QED 0.19
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)O)cc1CN=[N+]=[N-]
InChIKey: RYMKBXLSZQTEHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 277.24, ALogP 1.73, HBA 5, HBD 1, PSA 129.43, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O
InChIKey: QAULBHFWLKFOEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.29, ALogP 2.51, HBA 5, HBD 1, PSA 129.43, QED 0.2
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccc(Cl)cc2)c1
InChIKey: GSCGWLDPDDBRPJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.91, ALogP 3.82, HBA 6, HBD 2, PSA 80, QED 0.8
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1
InChIKey: HWBMRNZBDSXAMA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 386.36
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-PWWNIICYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): C[C@@H](O)CNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: KNYQGXSYPIRBIP-XATHEHHXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 557.76, ALogP 2.59, HBA 6, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): C[C@H](CO)NC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: LJTXIIWEVACSSL-XATHEHHXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 557.76, ALogP 2.59, HBA 6, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): c1ccc(CCCCCN2CCCCC2)cc1
InChIKey: MRACOXALPXCQLZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Nc1c(I)cc(C(=O)OCCCc2c[nH]cn2)cc1I
InChIKey: UNHCHXIPAZYWRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.07, ALogP 2.99, HBA 4, HBD 2, PSA 81, QED 0.29
Compound (SMILES): O=C(CCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: ASQUEGTXNJDXRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.22, ALogP 3.12, HBA 3, HBD 1, PSA 54.98, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C=CC1=O)C2
InChIKey: WOXTULNHNGBGSH-YBRGPARMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 482.65, ALogP 3.42, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUOHQMJNSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]N-methylscopolamine binding to Muscarinic acetylcholine receptor M2 of rat heart membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)OCCCc2c[nH]cn2)cc1I
InChIKey: XKMBMTGLECYSDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 370.19, ALogP 3.11, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(=O)OC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: WABPNYOPWPTKTM-ZIJMMUQSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of binding of [3H]vasopressin to rat liver vasopressin V1a receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 542.7, ALogP 3.18, HBA 6, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccccc1
InChIKey: CNXDNYDEXTTZHT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.86, ALogP 5.19, HBA 5, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: UBLSCNUJVVIEQF-CHZQNUKCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig brain membranes using 1 nM of (-)-[3H]ethylketazocine as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 398.46, ALogP 0.98, HBA 6, HBD 4, PSA 120.41, QED 0.57
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(C#N)c2)c1
InChIKey: UHSFYDTWKATRPP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 348.41, ALogP 2.32, HBA 7, HBD 2, PSA 113.02, QED 0.88
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc([N+](=O)[O-])c1
InChIKey: JZXAZFVGAXLTTI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 0.78, HBA 7, HBD 2, PSA 123.14, QED 0.6
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(O)c1
InChIKey: ZABBYEDOZROWQJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 233.28, ALogP 0.58, HBA 6, HBD 3, PSA 100.23, QED 0.66
Compound (SMILES): OB(O)c1cccc(-c2ccccc2)c1
InChIKey: GOXICVKOZJFRMB-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL M222S-mutated enzyme from Bacillus lentus
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 198.03
Compound (SMILES): Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: NMJUJDCNPCHXBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 518.99, ALogP 4.34, HBA 7, HBD 2, PSA 132.86, QED 0.36
Compound (SMILES): O=C(OCCCc1c[nH]cn1)c1cccc(I)c1
InChIKey: DJJALMUYLBLGGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.16, ALogP 2.8, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(C)CC1
InChIKey: GULFHUMYUCZNOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 418.34, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1ccc(CCC(=O)OCCCc2c[nH]cn2)cc1I
InChIKey: KMRGPDJHHRRXTP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.24, ALogP 3.13, HBA 4, HBD 1, PSA 64.21, QED 0.41
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RSSJVHOWPFYJAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 381.52, ALogP 3.47, HBA 6, HBD 2, PSA 89.23, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCCOc2cccc(C(F)(F)F)c2)c1
InChIKey: ZJKYATYSNJZLSA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 421.42, ALogP 3.35, HBA 7, HBD 2, PSA 98.46, QED 0.7
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c1
InChIKey: QPJHZNAJHYXNNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 408.47, ALogP 0.68, HBA 8, HBD 5, PSA 178.21, QED 0.47
Compound (SMILES): CNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: FYCRLNBEUFLEDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro activity against Epidermal growth factor receptor (using poly(Glu4Tyr1) as a substrate)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 548.51, ALogP 0.54, HBA 11, HBD 8, PSA 200.74, QED 0.15
Compound (SMILES): CN(C)N1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: TUGJIFXSWJQRKH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 562.54, ALogP 0.89, HBA 11, HBD 7, PSA 191.95, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: BAGFJAHULYYFOE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro activity against Epidermal growth factor receptor (using poly(Glu4Tyr1) as a substrate)
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 653.6, ALogP 2.15, HBA 11, HBD 9, PSA 229.84, QED 0.13
Compound (SMILES): O=C1/C(=C\c2cccnc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FYSWFXXEYMAVNL-BWAHOGKJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]- Ketanserin from rat cortex 5-hydroxytryptamine 2A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458.99, ALogP 4.83, HBA 4, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1
InChIKey: LHFVURFEDUAKJQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR1 receptor expressed in CHO cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 397.57, ALogP 4.17, HBA 5, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): CCCCCc1ccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)cc1
InChIKey: RYPITQKKMGHSMZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 393.54, ALogP 4.18, HBA 6, HBD 2, PSA 89.23, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1
InChIKey: HLRBNCZMXWRQDR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 426.74, ALogP 4.41, HBA 6, HBD 2, PSA 89.23, QED 0.71
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(-c3ccccc3)c2)c1
InChIKey: ZDWRGSYMUVYIQJ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.5, ALogP 4.12, HBA 6, HBD 2, PSA 89.23, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1
InChIKey: JHWDJVFPABOYEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 373.46, ALogP 3.6, HBA 6, HBD 2, PSA 89.23, QED 0.73
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JFDMBYLFKZHPHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.5, ALogP 1.13, HBA 8, HBD 4, PSA 152.19, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C2CC3CCCCC3CC2O)CC1
InChIKey: AQASAEVOTVAACQ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 344.5, ALogP 3.15, HBA 4, HBD 1, PSA 35.94, QED 0.91
Compound (SMILES): CC(=O)NCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GSIGQTMTQNFDFP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.84, ALogP 2.38, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)NCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YMMLFSFCPJJNGH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 365.95, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MNNQCHFOLNAVFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human Dopamine receptor D2 expressed in CHO cells, using [125I]iodosulpiride as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 337.9, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccs2)n1
InChIKey: RDKRQGLVFPXDTQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase(c-Src)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2ccc[n+]([O-])c2)n1
InChIKey: GVVKCRDZWNNGEY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 4.08, HBA 5, HBD 2, PSA 93.85, QED 0.39
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HTCQGVPSEDIYST-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 395.47, ALogP 4.87, HBA 5, HBD 1, PSA 71.01, QED 0.52
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
InChIKey: GCRUJJZDHHVZTG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92547
Assay: In vitro inhibition of Topoisomerase II-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NCC1CCCN(Cc2ccccc2)C1
InChIKey: HMSUMXAXIIHIJY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR1 receptor expressed in CHO cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.6, ALogP 4.42, HBA 5, HBD 1, PSA 45.23, QED 0.58
Compound (SMILES): CC(C)c1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: LLQYOELPWIKYLZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 365.48, ALogP 3.57, HBA 6, HBD 2, PSA 89.23, QED 0.85
Compound (SMILES): CCc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: VEBQFPSIZLJALQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 351.45, ALogP 3.01, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): Cc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: RWXWLTHUGRWMRC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 337.43, ALogP 2.76, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(CO)c2)c1
InChIKey: XHJNBBKNRVVKOH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.43, ALogP 1.94, HBA 7, HBD 3, PSA 109.46, QED 0.76
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: SBDAPIWFIVQKQY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 429.65, ALogP 5.95, HBA 6, HBD 2, PSA 89.23, QED 0.34
Compound (SMILES): CCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: QPXDTEXOMMULLS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 387.57, ALogP 4.78, HBA 6, HBD 2, PSA 89.23, QED 0.51
Compound (SMILES): CCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: HXBSWULSVKISFC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 359.52, ALogP 4, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): c1ccc(C2CCNCC2)cc1
InChIKey: UTBULQCHEUWJNV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 161.25, ALogP 2.15, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: DXDQWWHTNHJMLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human Coagulation factor X
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 433.46, ALogP 4.75, HBA 4, HBD 2, PSA 74.01, QED 0.36
Compound (SMILES): Ic1cccc(OCCCc2c[nH]cn2)c1
InChIKey: RWNLVTOEGZCMSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.15, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1
InChIKey: DGQWEZFLVCMZJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CSc2ccccc2)c1
InChIKey: HDYMWGSIFNKZLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: XHJWGOAUOQPFMU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 317.44, ALogP 2.83, HBA 6, HBD 2, PSA 89.23, QED 0.76
Compound (SMILES): CC(=O)OCC[N+]1(C)CCC(c2ccccc2)CC1
InChIKey: XCFWFQXYYGNNMA-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 262.37, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MMSOCXBFSNEWLT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human Coagulation factor X
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.92, ALogP 5.27, HBA 4, HBD 2, PSA 74.01, QED 0.33
Compound (SMILES): CNc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: MVYORVTVMZISKM-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 291.36, ALogP 3.63, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): O=C1NC(=O)c2c1c1c3cccc(O)c3[nH]c1c1c2c2cccc(O)c2n1C1OC(CO)C(O)C(O)C1O
InChIKey: BSQFHYQBCYIAKE-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 519.47, ALogP 0.7, HBA 10, HBD 8, PSA 197.5, QED 0.15
Compound (SMILES): O=C(OCCCc1c[nH]cn1)c1ccc(I)cc1
InChIKey: QFNFPJBLDYXDDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.16, ALogP 2.8, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccc1
InChIKey: ZVXCXEJBPDCMRL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.41, ALogP 4.53, HBA 5, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
InChIKey: OJITWRFPRCHSMX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase(c-Src)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 3.5, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QGAIPGVQJVGBIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 3.17, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NCc1cccc(O)c1
InChIKey: BYTZPWNEHPPJQT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 640.61, ALogP 1.82, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): CCCNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: DEBAMPWICXUPGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro activity against Epidermal growth factor receptor (using poly(Glu4Tyr1) as a substrate)
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 576.56, ALogP 1.32, HBA 11, HBD 8, PSA 200.74, QED 0.14
Compound (SMILES): Ic1ccc(CCCOCCCc2c[nH]cn2)cc1
InChIKey: CEQTUMPCLZAZJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 370.23, ALogP 3.6, HBA 2, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): Ic1cccc(COCCCc2c[nH]cn2)c1
InChIKey: DSLWGMUARAKNBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): N#CCC(=O)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: PVCBVVOYHUBQJQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 601.53, ALogP 0.35, HBA 12, HBD 8, PSA 241.6, QED 0.13
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(NC(N)=O)c2)c1
InChIKey: QUJOYPHCUFJRJV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.44, ALogP 1.94, HBA 7, HBD 4, PSA 144.35, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: WHSVABAIBQNZRR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.45, ALogP 2.41, HBA 7, HBD 3, PSA 118.33, QED 0.74
Compound (SMILES): CN(CC(=O)NC(CC1CCNCC1)C(=O)c1nccs1)C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChIKey: BYKNECSROBDKTG-GFOWMXPYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X with respect to Argatroban
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.68, ALogP 1.67, HBA 8, HBD 4, PSA 140.73, QED 0.29
Compound (SMILES): CN(C)C(=N)c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
InChIKey: SORXSNFJTDQXLI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human Coagulation factor X
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.87, ALogP 3.75, HBA 6, HBD 2, PSA 99.79, QED 0.37
Compound (SMILES): O=C(O)c1ccc(NN2C(=O)c3c(c4c5cccc(O)c5n(C5OC(CO)C(O)C(O)C5O)c4c4[nH]c5c(O)cccc5c34)C2=O)cc1
InChIKey: RWLBBEHUWVDEBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro activity against Epidermal growth factor receptor (using poly(Glu4Tyr1) as a substrate)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 654.59, ALogP 2.13, HBA 12, HBD 9, PSA 238.04, QED 0.12
Compound (SMILES): O=C(OCCCc1c[nH]cn1)c1ccccc1I
InChIKey: AVYKVIPNQOLGOF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 356.16, ALogP 2.8, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): Cc1ccc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: MWUMVFFPYUFMKV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.55, ALogP 6.08, HBA 6, HBD 1, PSA 88.08, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: PMGVYOWQUQXHSP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase(c-Src)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.55, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: SZJRFGYYRZITCZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.47, ALogP 5.15, HBA 5, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YVNKPHLJKPWZRT-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 5.5, HBA 5, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Sus scrofa
UniProt: P08001
Assay: Reversible competitive inhibition of boar spermatozoa acrosin using BzArgOEt as substrate by Dixon plot analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: HLHYXHNCGGCDMK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 516.02, ALogP 6.31, HBA 5, HBD 1, PSA 81.06, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-n3ccnc3C)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: QNZWMYOSWTXTBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against Coagulation factor X
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 441.92, ALogP 5.73, HBA 5, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): O=C(Cc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: AVMKSITYPIVSLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 370.19, ALogP 2.73, HBA 3, HBD 1, PSA 54.98, QED 0.48
Compound (SMILES): CCC(=O)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: KJJSWCWDZTUVGL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 590.55, ALogP 0.85, HBA 11, HBD 8, PSA 217.81, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: BHSURCCZOBVHJJ-DUGQUBRMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 690.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 955.17, ALogP -0.11, HBA 13, HBD 11, PSA 329.92, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: JRLZOSJEGCSPDI-ZSYXOIPQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1
Measurement: Ki = 351.7 nM (pChEMBL 6.449999809265137)
Descriptors: MW 818.03, ALogP 0.44, HBA 11, HBD 9, PSA 272.14, QED 0.07
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UOEJSOXEHKCNAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the epidermal growth factor receptor.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): O=C(NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O)c1ccccn1
InChIKey: MXIBQMZPEMEWMG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 639.58, ALogP 1.15, HBA 12, HBD 8, PSA 230.7, QED 0.13
Compound (SMILES): O=C(NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O)c1ccccc1
InChIKey: RSQRSARUKHGSAH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 638.59, ALogP 1.75, HBA 11, HBD 8, PSA 217.81, QED 0.13
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ULUNCQWGUQFHNV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha.
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 411.47, ALogP 4.85, HBA 6, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UDHQGXCXSRGAPA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase(c-Src)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.5, ALogP 6, HBA 5, HBD 2, PSA 79.8, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: PHEWOABTBBHDEP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5