lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIKey: WEOKNBIJEQVWJR-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 336.77, ALogP 1.73, HBA 5, HBD 1, PSA 81.16, QED 0.81
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: XKXGRRZAMDHVGR-CPCREDONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 620.74, ALogP 4.24, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
InChIKey: HZWNNIVRFLRAQW-CHQNGUEUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 606.71, ALogP 4.2, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: YTROODQMIJTPAZ-ZLESDFJESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 634.72, ALogP 3.23, HBA 6, HBD 3, PSA 111.21, QED 0.3
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
InChIKey: AZIDRLBRXVEARS-BHSUFKTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 620.7, ALogP 3.18, HBA 6, HBD 3, PSA 111.21, QED 0.3
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(OC)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: JDWZGDGLKJPHMC-DNUNIWOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 650.72, ALogP 2.93, HBA 7, HBD 3, PSA 120.44, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cncc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: UQRTVLFQCWOQFH-RYTSNQFKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 621.69, ALogP 2.31, HBA 7, HBD 3, PSA 124.1, QED 0.3
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: JCCWMUSWEZOVDK-NLFSCDDMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 528.6, ALogP 1.61, HBA 5, HBD 3, PSA 101.98, QED 0.44
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc4ncccc4c3)n2)cc(OC)c1OC
InChIKey: FKIUEGJLCZHXIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 404.43, ALogP 4.59, HBA 8, HBD 1, PSA 87.62, QED 0.48
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc4cnccc34)n2)cc(OC)c1OC
InChIKey: IZPBCBBLTMSWLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.43, ALogP 4.59, HBA 8, HBD 1, PSA 87.62, QED 0.48
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc4c3CCCC4=O)n2)cc(OC)c1OC
InChIKey: ZQLYAHHLGLMANR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 421.45, ALogP 4.56, HBA 8, HBD 1, PSA 91.8, QED 0.59
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc4c(c3)CCCC4=O)n2)cc(OC)c1OC
InChIKey: YSUPTCKISTXARD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 421.45, ALogP 4.56, HBA 8, HBD 1, PSA 91.8, QED 0.59
Compound (SMILES): OC(Cn1ccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: YOHUWKWWIQCJSP-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 264.33, ALogP 3.28, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): N=C(N)n1cccn1
InChIKey: UCQFSGCWHRTMGG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 110.12, ALogP -0.38, HBA 3, HBD 2, PSA 67.69, QED 0.35
Compound (SMILES): CCC/N=C(\N)n1cccn1
InChIKey: KQWWHCQTXYEMJC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 152.2, ALogP 0.46, HBA 3, HBD 1, PSA 56.2, QED 0.49
Compound (SMILES): CCCC/N=C(\N)n1cccn1
InChIKey: FYCVAXRTPHWHIU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 166.23, ALogP 0.85, HBA 3, HBD 1, PSA 56.2, QED 0.41
Compound (SMILES): CCCCC/N=C(\N)n1cccn1
InChIKey: RLNRSLGXXUATCE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 180.25, ALogP 1.24, HBA 3, HBD 1, PSA 56.2, QED 0.43
Compound (SMILES): N=C(NC1CC1)n1cccn1
InChIKey: COEWCLLHEPYREI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 150.19, ALogP 0.42, HBA 3, HBD 2, PSA 53.7, QED 0.45
Compound (SMILES): N=C(NCC1CC1)n1cccn1
InChIKey: XUPSPFRXQBOKFL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 164.21, ALogP 0.67, HBA 3, HBD 2, PSA 53.7, QED 0.5
Compound (SMILES): CC(C)C/N=C(\N)n1cccn1
InChIKey: ANVGEYUHYAXBKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 166.23, ALogP 0.7, HBA 3, HBD 1, PSA 56.2, QED 0.52
Compound (SMILES): CCC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2
InChIKey: QTPHSDHUHXUYFE-NWDGAFQWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 298.82, ALogP 4.86, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1ccc(OCCOc2ccc(CC3=C(O)C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: RQDFXWBBMXVGHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Displacement of [3H]rosigliatzone from PPARgamma in rat adipocytes
Measurement: IC50 = 56200 nM (pChEMBL 4.25)
Descriptors: MW 430.46, ALogP 4.59, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DWVANBHPEPSMOV-LSCFUAHRSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35820
Assay: Inhibition of rat DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 437.35, ALogP 0.17, HBA 10, HBD 5, PSA 172.08, QED 0.32
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)cc2)cc1
InChIKey: ZRLIGKOKBJUIIR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 > 7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 477.5, ALogP 3.88, HBA 6, HBD 5, PSA 158.82, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(/C=C/c2ccc(S(=O)(=O)O)cc2)cc1
InChIKey: NRRCVYNRSGAPOK-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Agonist activity at LPA2 receptor expressed in rat RH7777 cells assessed as LPA-induced intracellular calcium response
Measurement: EC50 > 11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 332.38, ALogP 3.28, HBA 4, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1C(=O)O
InChIKey: AEFXZQBYWHGBOY-YDFGWWAZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 348.27, ALogP 0.54, HBA 5, HBD 5, PSA 170.1, QED 0.44
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: GFHPZBRPASTWHM-CDRMHGCZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 514.57, ALogP 1.57, HBA 5, HBD 3, PSA 101.98, QED 0.45
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: TYJONTNQQYNQAI-RUZOEWKHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 542.63, ALogP 2, HBA 5, HBD 3, PSA 101.98, QED 0.4
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: APQJBIJMGKMXAX-NLFSCDDMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 528.6, ALogP 1.96, HBA 5, HBD 3, PSA 101.98, QED 0.41
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](CC)C1=O
InChIKey: AOQDELDVXVGZSZ-GQTPQPSSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.68, ALogP 2.64, HBA 5, HBD 3, PSA 101.98, QED 0.36
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in human A549 cells
Measurement: Kd = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc4c3CCC4=O)n2)cc(OC)c1OC
InChIKey: KHGAQBPCJBIPQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 407.43, ALogP 4.17, HBA 8, HBD 1, PSA 91.8, QED 0.62
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc4c(c3)CCC4=O)n2)cc(OC)c1OC
InChIKey: BGAYLYUBJFCHSW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 407.43, ALogP 4.17, HBA 8, HBD 1, PSA 91.8, QED 0.62
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc4c(c3)C(=O)CC4)n2)cc(OC)c1OC
InChIKey: RQKAIIPTCFEPGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 407.43, ALogP 4.17, HBA 8, HBD 1, PSA 91.8, QED 0.62
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccccc3-c3ccccc3)n2)cc(OC)c1OC
InChIKey: OECAUKNWGCZXRA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 5.71, HBA 7, HBD 1, PSA 74.73, QED 0.38
Compound (SMILES): Cc1ccn(C(=N)N)n1
InChIKey: GWLRCPBBLXQXRZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 124.15, ALogP -0.07, HBA 3, HBD 2, PSA 67.69, QED 0.38
Compound (SMILES): Cc1cnn(C(=N)N)c1
InChIKey: YMTPCMBHMTUVHF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 124.15, ALogP -0.07, HBA 3, HBD 2, PSA 67.69, QED 0.38
Compound (SMILES): NCCCC/N=C(\N)n1cccn1
InChIKey: ZJUDHXNPQHGVCT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 181.24, ALogP -0.22, HBA 4, HBD 2, PSA 82.22, QED 0.38
Compound (SMILES): N=C(Nc1cccc(CN)c1)n1cccn1
InChIKey: QJNWAWJZLMGABK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 215.26, ALogP 1.24, HBA 4, HBD 3, PSA 79.72, QED 0.52
Compound (SMILES): COc1cc2nccc(Oc3ccccc3C(=O)c3ccccc3)c2cc1OC
InChIKey: IKWYJDFTNMSTAW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.42, ALogP 5.28, HBA 5, HBD 0, PSA 57.65, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc(C)cc3C(=O)c3ccccc3)c2cc1OC.Cl
InChIKey: JPRZHENMGRDGJC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.45, ALogP 5.58, HBA 5, HBD 0, PSA 57.65, QED 0.4
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C
InChIKey: MVHRCJQCKYPDRL-IIUCQXFBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellmans test
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.48, ALogP 4.24, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): N#Cc1ccc(OCCOc2ccc(CC3=C(O)C(=O)c4ccccc4C3=O)cc2)cc1
InChIKey: NTXGLWIREOPJKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88275
Assay: Displacement of [3H]rosigliatzone from PPARgamma in rat adipocytes
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 425.44, ALogP 4.45, HBA 6, HBD 1, PSA 96.62, QED 0.56
Compound (SMILES): CCOC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZKCCIZZQIDHSIW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at adrenergic alpha1A receptor in rat tail artery
Measurement: Kd = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 586.69, ALogP 2.95, HBA 8, HBD 1, PSA 102.86, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: VDYXCGVNXROZOL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at adrenergic alpha1A receptor in rat tail artery
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.63, ALogP 3.02, HBA 6, HBD 1, PSA 76.56, QED 0.47
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: SQEHFDDHHDUNCK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at adrenergic alpha1A receptor in rat tail artery
Measurement: Kd = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 528.65, ALogP 3.41, HBA 6, HBD 1, PSA 76.56, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: IDPINEYUDSPLGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.3, ALogP 4.83, HBA 4, HBD 3, PSA 79.62, QED 0.44
Compound (SMILES): COc1ccc(CCc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc1
InChIKey: DDJCWGVPCKUJIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.33, ALogP 4.84, HBA 5, HBD 3, PSA 88.85, QED 0.4
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3Cl)[nH]c2n1
InChIKey: ZFOINLDOMHQFOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 442.75, ALogP 5.48, HBA 4, HBD 3, PSA 79.62, QED 0.38
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3cccc4ccccc34)[nH]c2n1
InChIKey: QMVUXJFOCASEQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 458.36, ALogP 5.98, HBA 4, HBD 3, PSA 79.62, QED 0.3
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccc4ccccc4c3)[nH]c2n1
InChIKey: MPXBINGDRCKJQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 458.36, ALogP 5.98, HBA 4, HBD 3, PSA 79.62, QED 0.3
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: SKDIMRRKRVTENP-YDFGWWAZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 304.26, ALogP 0.85, HBA 4, HBD 4, PSA 132.8, QED 0.58
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIKey: FTLRWRKPUWMOMS-WGDLNXRISA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.36, ALogP 2.51, HBA 4, HBD 4, PSA 132.8, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIKey: HZFPOTBCYPWQSH-QUMQEAAQSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 27354 nM (pChEMBL 4.559999942779541)
Descriptors: MW 488.45, ALogP 4.43, HBA 6, HBD 4, PSA 151.26, QED 0.31
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)[C@@H](CC)C1=O
InChIKey: OWICHBITKWEVMT-UROOZZFMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 556.65, ALogP 2.6, HBA 5, HBD 3, PSA 101.98, QED 0.37
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O
InChIKey: GSCMPCDIQRJBIW-ARNVELDISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 632.75, ALogP 3.47, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O)C1CC(=O)N(CC2CC2)C1
InChIKey: YQIIMRFZVGRICH-RUZOEWKHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.61, ALogP 1.61, HBA 5, HBD 3, PSA 101.98, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: UHJGJWDAUJTJOC-WGLJOPIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 576.64, ALogP 2.4, HBA 5, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): COCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: WPKKFQFIRDGIQH-NLFSCDDMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 544.6, ALogP 0.85, HBA 6, HBD 3, PSA 111.21, QED 0.39
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccccc3F)n2)cc(OC)c1OC
InChIKey: QPULUYAQAKHWEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 371.37, ALogP 4.18, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc(F)c3)n2)cc(OC)c1OC
InChIKey: KNZCFCWJMOMWMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 371.37, ALogP 4.18, HBA 7, HBD 1, PSA 74.73, QED 0.67
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc(Cl)c3)n2)cc(OC)c1OC
InChIKey: CVFYZDYNJAMFFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 387.82, ALogP 4.69, HBA 7, HBD 1, PSA 74.73, QED 0.63
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc(NC(C)=O)c3)n2)cc(OC)c1OC
InChIKey: VAFXKTKSDPMAHT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 410.43, ALogP 4, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc(NC(C)=O)cc3)n2)cc(OC)c1OC
InChIKey: MRZQEJWURHRXDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 410.43, ALogP 4, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21
InChIKey: CKFAWHBPSZAYLS-ZEQRLZLVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.67, ALogP 4.82, HBA 4, HBD 4, PSA 89.78, QED 0.32
Compound (SMILES): O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21
InChIKey: VFFGYPZORQBRNM-UIOOFZCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 494.72, ALogP 5.6, HBA 4, HBD 4, PSA 89.78, QED 0.24
Compound (SMILES): c1ccc2c(c1)NC1CCCCC1=C2NCCCCCCCCNC1CCNC2CCCCC21
InChIKey: LVRVQELTVCNPQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat AChE
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 464.74, ALogP 6.21, HBA 4, HBD 4, PSA 48.12, QED 0.29
Compound (SMILES): COc1ccccc1CNC(=O)c1cccs1
InChIKey: HVRMFTXLJODAPK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): COC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: CLVNHGRETDEYIG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at adrenergic alpha1A receptor in rat tail artery
Measurement: Kd = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 572.66, ALogP 2.56, HBA 8, HBD 1, PSA 102.86, QED 0.29
Compound (SMILES): COC(=O)C(C)N1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: UYVXBQGHGSQVBW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at adrenergic alpha1A receptor in rat tail artery
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 586.69, ALogP 2.95, HBA 8, HBD 1, PSA 102.86, QED 0.29
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C(C)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: YVSNFTJWRKZTPD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at adrenergic alpha1A receptor in rat tail artery
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 600.72, ALogP 3.34, HBA 8, HBD 1, PSA 102.86, QED 0.26
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Br)c2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: JIKRLFBUNSLPFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 426.29, ALogP 4.97, HBA 4, HBD 3, PSA 79.62, QED 0.42
Compound (SMILES): Nc1nc(Nc2ccc(F)c(Cl)c2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: YQKMPOKWRHBWLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 381.84, ALogP 4.86, HBA 4, HBD 3, PSA 79.62, QED 0.46
Compound (SMILES): CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC
InChIKey: JAXUAGQDLYDLQB-OAHLLOKOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA3 receptor
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 396.42, ALogP 3.49, HBA 6, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): CCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCC
InChIKey: KKEVRMGORZIWCG-OAHLLOKOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA3 receptor
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 412.49, ALogP 3.61, HBA 6, HBD 2, PSA 102.29, QED 0.23
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1ccncc1)C(=O)O)OCc1ccccc1
InChIKey: RWIMUDZHMABXDA-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 385.42, ALogP 2.36, HBA 5, HBD 3, PSA 117.62, QED 0.54
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1cnccn1)C(=O)O)OCc1ccccc1
InChIKey: PFKRXUAGNJCQHE-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 386.41, ALogP 1.76, HBA 6, HBD 3, PSA 130.51, QED 0.53
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1ccco1)C(=O)O)OCc1ccccc1
InChIKey: QFDZSKGCCKALKW-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 374.39, ALogP 2.56, HBA 5, HBD 3, PSA 117.87, QED 0.55
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)N(CC)C1=O
InChIKey: WAJCBEINSSNAMN-AWMNRUSDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 557.64, ALogP 1.89, HBA 5, HBD 3, PSA 105.22, QED 0.39
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)N(C(C)C)C1=O
InChIKey: IMUGWQKSXKEHDO-MBKURTIGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 571.67, ALogP 2.28, HBA 5, HBD 3, PSA 105.22, QED 0.38
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CN(CCC)C1=O
InChIKey: QJVIDJIKMOAXEF-KCHLEUMXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 585.7, ALogP 2.53, HBA 5, HBD 3, PSA 105.22, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCNC2=O)c1
InChIKey: GDNDXNUOEVYPDM-SDHOMARFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 530.62, ALogP 2.33, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(C)C2=O)c1
InChIKey: VYOHMKLTWNCCJC-GSDHBNRESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 544.64, ALogP 2.67, HBA 5, HBD 3, PSA 101.98, QED 0.4
Compound (SMILES): CN(CCCF)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1
InChIKey: JYVUQBFGPOGZEN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 448.28, ALogP 4.94, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CN(CCCF)C(=O)c1cc2ccccc2c(-c2cccc(I)c2)n1
InChIKey: KIEVJKCKQLQTJL-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 448.28, ALogP 4.94, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): CN(CCCF)C(=O)c1cc2ccccc2c(-c2ccc(I)cc2)n1
InChIKey: QJIFXKOIKACWEI-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 448.28, ALogP 4.94, HBA 2, HBD 0, PSA 33.2, QED 0.52
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc(C(C)=O)c3)n2)cc(OC)c1OC
InChIKey: ZFOMKICZABPNTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 395.42, ALogP 4.24, HBA 8, HBD 1, PSA 91.8, QED 0.57
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc(C(C)=O)cc3)n2)cc(OC)c1OC
InChIKey: XUWADPNJQFVSNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 395.42, ALogP 4.24, HBA 8, HBD 1, PSA 91.8, QED 0.57
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc(/C(C)=N/O)c3)n2)cc(OC)c1OC
InChIKey: NAVHOFSJYNBOKP-DHRITJCHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.43, ALogP 4.24, HBA 9, HBD 2, PSA 107.32, QED 0.32
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc(/C(C)=N/O)cc3)n2)cc(OC)c1OC
InChIKey: HVYNNRLFJUYQQR-DHRITJCHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 410.43, ALogP 4.24, HBA 9, HBD 2, PSA 107.32, QED 0.32
Compound (SMILES): CC(C)SC(=N)N
InChIKey: XSSNABKEYXKKMK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 118.2, ALogP 1.02, HBA 2, HBD 2, PSA 49.87, QED 0.4
Compound (SMILES): CC(C)(C)SC(=N)N
InChIKey: HQYFXUNMHLTGCN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 132.23, ALogP 1.41, HBA 2, HBD 2, PSA 49.87, QED 0.39
Compound (SMILES): CCCSC(=N)N
InChIKey: JKHAGQZCIAFTOX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 118.2, ALogP 1.02, HBA 2, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): N=C(N)SCc1ccccc1
InChIKey: GTRLQRHWPXEBLF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 166.25, ALogP 1.81, HBA 2, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): N=C(N)SCCc1ccccc1
InChIKey: BQDZMSRPNHLCMX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 180.28, ALogP 1.86, HBA 2, HBD 2, PSA 49.87, QED 0.55
Compound (SMILES): N=C(N)SCCCc1ccccc1
InChIKey: CHXSUCBTWYXSOC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 194.3, ALogP 2.25, HBA 2, HBD 2, PSA 49.87, QED 0.44
Compound (SMILES): COc1cc2nccc(Oc3ccc(C)cc3C(C)=O)c2cc1OC
InChIKey: LKJLYSUFCYXICG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 337.38, ALogP 4.56, HBA 5, HBD 0, PSA 57.65, QED 0.64
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCN1C(=O)c3ccccc3C1=O)=C2
InChIKey: VLGAHTYYCHWLNI-BHRZLAGCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.66, ALogP 4.49, HBA 5, HBD 1, PSA 79.08, QED 0.21
Compound (SMILES): Cc1cc2c(Nc3ccccn3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: MSMXNTQZGDNYDB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.53, ALogP 3.57, HBA 7, HBD 1, PSA 77.31, QED 0.59
Compound (SMILES): Cc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: ZUWINFKFSSETPQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 459.58, ALogP 4.87, HBA 8, HBD 1, PSA 83.3, QED 0.39
Compound (SMILES): Cc1cc2c(Nc3nc4ccccc4s3)c(C#N)cnc2cc1OCCCN1CCCCC1
InChIKey: YOMOGCMLVBBBBC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.6, ALogP 6.02, HBA 7, HBD 1, PSA 74.07, QED 0.34
Compound (SMILES): Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CCN(C)CC5)c(C)cc34)sc2c1
InChIKey: KEVHVTUNSXEPEA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant cSrc by ELISA
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 486.65, ALogP 5.09, HBA 8, HBD 1, PSA 77.31, QED 0.36
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2F)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: KJOGVLRVAKVBOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 381.84, ALogP 4.86, HBA 4, HBD 3, PSA 79.62, QED 0.46
Compound (SMILES): Nc1nc(Nc2ccc(Cl)cc2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: ATKPRIDFHGQMAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR expressed in human tumor cells
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 363.85, ALogP 4.72, HBA 4, HBD 3, PSA 79.62, QED 0.48
Compound (SMILES): Nc1nc(Nc2ccc(F)c(C(F)(F)F)c2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: DZLMUJLCCUJDSO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta expressed in human tumor cells
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.39, ALogP 5.23, HBA 4, HBD 3, PSA 79.62, QED 0.39
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1cccnc1)C(=O)O)OCc1ccccc1
InChIKey: CMVYRAWWEOBLGF-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 385.42, ALogP 2.36, HBA 5, HBD 3, PSA 117.62, QED 0.54
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1cccs1)C(=O)O)OCc1ccccc1
InChIKey: AQCVVGWXCDKQLI-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.46, ALogP 3.03, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)O)OCc1ccccc1
InChIKey: CVDKJHCVSLFIMB-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 453.32, ALogP 4.27, HBA 4, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccccc1)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: ICZZYDCHOPJQOS-JWHUVLAVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.47, ALogP 3.37, HBA 4, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)O)OCc1ccccc1
InChIKey: NNQRFJGGVDWZPR-SFHVURJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 429.43, ALogP 2.87, HBA 6, HBD 3, PSA 147.87, QED 0.28
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CC)C2=O)c1
InChIKey: SYXSAKIVLUTMPU-QKDODKLFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 558.67, ALogP 3.06, HBA 5, HBD 3, PSA 101.98, QED 0.37
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CCC)C2=O)c1
InChIKey: GKMLMHBHJMGYTA-KCHLEUMXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 572.7, ALogP 3.45, HBA 5, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CC(C)C)C2=O)c1
InChIKey: MFNFQRPIVDERMP-AWCRTANDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.72, ALogP 3.69, HBA 5, HBD 3, PSA 101.98, QED 0.33
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(CC3CC3)C2=O)c1
InChIKey: LLQTWWDGVVLDQH-AWCRTANDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 584.71, ALogP 3.45, HBA 5, HBD 3, PSA 101.98, QED 0.33
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3OC)C2=O)c1
InChIKey: CKFFGTGIMRKKOF-RGRQWMLTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 650.77, ALogP 4.25, HBA 6, HBD 3, PSA 111.21, QED 0.24
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3C#N)CCN2)c1
InChIKey: POYUANYEOGKNNG-GMTSZFNJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 631.77, ALogP 4.58, HBA 6, HBD 3, PSA 108.7, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(Cc3ccccc3Cl)CCN2)c1
InChIKey: SMSFWZXSHBFRDJ-DSPMFFIESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 641.2, ALogP 5.36, HBA 5, HBD 3, PSA 84.91, QED 0.23
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(c3ccccc3)CCN2)c1
InChIKey: ILLPSQCCZGTEPM-QAXCHELISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 592.73, ALogP 4.72, HBA 5, HBD 3, PSA 84.91, QED 0.28
Compound (SMILES): CN(CCF)C(=O)c1cc2ccccc2c(-c2ccccc2I)n1
InChIKey: LFVJMFQMHNDNDX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR in rat kidney mitochondrial membrane
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 434.25, ALogP 4.55, HBA 2, HBD 0, PSA 33.2, QED 0.57
Compound (SMILES): COc1cc(Nc2cncc(Oc3cccc4c3CC/C4=N\O)n2)cc(OC)c1OC
InChIKey: HTLSUTKZPJNYTH-WGOQTCKBSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 422.44, ALogP 4.16, HBA 9, HBD 2, PSA 107.32, QED 0.43
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc4c(c3)/C(=N/O)CC4)n2)cc(OC)c1OC
InChIKey: FZQWMQMBTDLUTB-YZSQISJMSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 422.44, ALogP 4.16, HBA 9, HBD 2, PSA 107.32, QED 0.43
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc4c(c3)CCC/C4=N\O)n2)cc(OC)c1OC
InChIKey: AKOGDKUGIDCVSD-OVVQPSECSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 436.47, ALogP 4.55, HBA 9, HBD 2, PSA 107.32, QED 0.41
Compound (SMILES): COc1cc(Nc2cncc(Oc3ccc(NC(C)=O)c4ccccc34)n2)cc(OC)c1OC
InChIKey: HOLKOZRNWNJDFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 460.49, ALogP 5.15, HBA 8, HBD 2, PSA 103.83, QED 0.37
Compound (SMILES): N=C(N)SCCN
InChIKey: NWPCXGGYSQHQGM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
Compound (SMILES): CC(C)=CCSC(=N)N
InChIKey: FAKNNFKMRHEGBA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 144.24, ALogP 1.58, HBA 2, HBD 2, PSA 49.87, QED 0.35
Compound (SMILES): N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: FZWGDUUJDZCYJR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 29092.9 nM (pChEMBL 4.539999961853027)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): N=C(N)SCc1ccc(CSC(=N)N)cc1
InChIKey: PWMGHDCLHPWGBX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 254.38, ALogP 1.94, HBA 4, HBD 4, PSA 99.74, QED 0.49
Compound (SMILES): N=C(N)SCCCc1cccc(CCCSC(=N)N)c1
InChIKey: ZIDDSXFNCLJXRC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 310.49, ALogP 2.81, HBA 4, HBD 4, PSA 99.74, QED 0.34