lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cnc2c(c1)C(CCn1ccnc1)CCC2
InChIKey: VPDLANZEXFQJSQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 227.31, ALogP 2.79, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): c1cc(CCn2ccnc2)c2cccnc2c1
InChIKey: AVFNKJKCERQPJI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 223.28, ALogP 2.67, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): C1=C(CCn2ccnc2)c2cccnc2CC1
InChIKey: DJMSMHXCSIBVSA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 225.29, ALogP 2.7, HBA 3, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): Cc1ncccc1-n1c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)nc2ccccc21
InChIKey: XIADYPWQWSGUPB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.55, ALogP 6.62, HBA 4, HBD 2, PSA 71.84, QED 0.38
Compound (SMILES): Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21
InChIKey: RGTAEYDIDMGJLX-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 317.35, ALogP 2.33, HBA 4, HBD 2, PSA 77.12, QED 0.56
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2ccccc2n1-c1ncccc1Cl
InChIKey: YIZBXGFREIYYAF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 447.97, ALogP 6.96, HBA 4, HBD 2, PSA 71.84, QED 0.35
Compound (SMILES): O=C(CN1Cc2c(Br)cccc2NC1=O)NO
InChIKey: BKNQUGHZKYYVNY-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 300.11, ALogP 1.3, HBA 3, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(CN1Cc2ccccc2NS1(=O)=O)NO
InChIKey: TXMLKZANHLZRJU-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 257.27, ALogP -0.34, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccccc2)cc1
InChIKey: MUBFHRQVIYYBCR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 532.58, ALogP 5.15, HBA 5, HBD 1, PSA 75.71, QED 0.23
Compound (SMILES): O=C(O)CCCCN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: APCMKKGDXXTLOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 3.28, HBA 4, HBD 2, PSA 87.07, QED 0.39
Compound (SMILES): O=C(CCCc1ccccc1)NO
InChIKey: UPHXPXYRKPCXHK-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 179.22, ALogP 1.51, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(CCCc3ccc(Cl)c(Cl)c3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: GPOHXSRIYHKDDY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 600.61, ALogP 5.81, HBA 4, HBD 1, PSA 69.72, QED 0.34
Compound (SMILES): Oc1nc2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
InChIKey: YREGMDIGXZOSIF-GGPKGHCWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 353.51, ALogP 4.88, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: QLSLZXWHPYCOQU-VTWZNFLZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 849.09, ALogP 2.23, HBA 9, HBD 9, PSA 266.18, QED 0.06
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(OC(=O)C(C)(C)C)c1ccccc1)C(C)C
InChIKey: UJUSKJMNWWPADG-QNSHJKJTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 655.88, ALogP 4.41, HBA 7, HBD 5, PSA 162.51, QED 0.12
Compound (SMILES): COCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QQJHJEFLKIICMG-IVZWLZJFSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.27, ALogP -0.78, HBA 5, HBD 3, PSA 110.88, QED 0.56
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: UNJFVQQPDOQFDW-HBNTYKKESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 256.3, ALogP 0.03, HBA 4, HBD 3, PSA 101.65, QED 0.64
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)CP(=O)(OCC)OCC)C(C)C
InChIKey: WSOABBGNYMCKTG-ZAMBHPDASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 745.94, ALogP 5.96, HBA 8, HBD 5, PSA 171.74, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(OC(=O)C(C)(C)C)c1ccccc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: OAADIKGQWZKEMI-KWHXNPDLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 850.07, ALogP 2.96, HBA 10, HBD 8, PSA 263.38, QED 0.06
Compound (SMILES): CN(C(=O)Cc1cccc(N=[N+]=[N-])c1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LOWQBFZDOLMGGU-XJIZABAQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition constant for V1a receptor of rat liver membrane
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1315.46
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3ccccc3Cl)CC2)c2ccccc21
InChIKey: KBULHCWLNOPYFW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 568.14, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)Nc1nc2cccnc2n1-c1ccccc1Cl
InChIKey: XGBGXZAHOCDEKC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards acyl CoA cholesterol acyltransferase (ACAT) of cholesterol-fed rabbits by the displacement of [14C]oleolyl-CoA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 447.97, ALogP 6.96, HBA 4, HBD 2, PSA 71.84, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)N(O)CCc1ccccc1
InChIKey: CNMSOWHOULGCIF-DTQAZKPQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase in human cell at 10 uM
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 373.45, ALogP 4.74, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FOQPSCIFUCJARS-WZONZLPQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Human Protein kinase C alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.52, ALogP 3.21, HBA 9, HBD 6, PSA 182.49, QED 0.2
Compound (SMILES): Cn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: SGCYOAAMNDQWOT-XMSQKQJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Human Protein kinase C alpha
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): O=C(NCCCCN1CCc2ccccc2C1)c1ccc(-c2ccccc2)cc1
InChIKey: IJPGGHONVGTCOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.52, ALogP 4.92, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)ccc2n1
InChIKey: UHHPRQVHWBEBHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: GGKXIITZBSPCQP-ZPACJLJISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 730.03, ALogP 4.9, HBA 7, HBD 5, PSA 170.35, QED 0.12
Compound (SMILES): Oc1nc2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
InChIKey: KMUYAJQKQQUKSQ-GGPKGHCWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 347.46, ALogP 4.67, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21
InChIKey: RTCXPSZQJKHURF-NJYVYQBISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 375.52, ALogP 4.75, HBA 4, HBD 0, PSA 30.17, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1C
InChIKey: NGMDVFNUKCVJLD-DSPLJNTKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: GTP-induced shift at rat Adenosine A1 receptor (A1AR)
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 466.54, ALogP 1.85, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3cccc(Br)c3)CC2)c2ccccc21
InChIKey: ZEDVVHHQUVTDHF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 612.59, ALogP 4.46, HBA 5, HBD 1, PSA 78.95, QED 0.39
Compound (SMILES): O=c1cc(Nc2ccc(Cl)cc2)[nH]c(=O)[nH]1
InChIKey: POKMZWROIKHVLE-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 14092.89 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.65, ALogP 1.46, HBA 3, HBD 3, PSA 77.75, QED 0.74
Compound (SMILES): C1=C(Cn2ccnc2)c2cccnc2CC1
InChIKey: DVAOHPCQHIOCSM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 211.27, ALogP 2.31, HBA 3, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: PESZUJHLDOLVBB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 568.14, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): NNC(=O)CN1Cc2c(Cl)cccc2NC1=O
InChIKey: CLSKNQOZQLOMML-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition of the isolated native Escherichia coli peptide deformylase (PDF)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 254.68, ALogP 0.68, HBA 3, HBD 3, PSA 87.46, QED 0.41
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3cccc(Cl)c3)CC2)c2ccccc21
InChIKey: XSXYCPWLRYRFKU-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 568.14, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): CC(=O)c1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
InChIKey: WRMSYILMRYXLAS-IZZDOVSWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 524.56, ALogP 4.09, HBA 6, HBD 1, PSA 92.78, QED 0.17
Compound (SMILES): O=C(/C=C\c1ccccc1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: QZPFGFWFHKJBJX-FLIBITNWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.52, ALogP 3.88, HBA 5, HBD 1, PSA 75.71, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: QZPFGFWFHKJBJX-DHZHZOJOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.52, ALogP 3.88, HBA 5, HBD 1, PSA 75.71, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc2[nH]ccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: MFVZCUGAIPDSAL-XBXARRHUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.56, ALogP 4.36, HBA 5, HBD 2, PSA 91.5, QED 0.19
Compound (SMILES): Cc1cccc(Oc2sc(C(=O)c3ccccc3)c(N)c2C#N)c1
InChIKey: LFAMYXOBWYPWMK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.4, ALogP 4.53, HBA 5, HBD 1, PSA 76.11, QED 0.71
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCCC(F)(F)F
InChIKey: VOPLDVVYCKXZGJ-IVZWLZJFSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 224.91 nM (pChEMBL 6.650000095367432)
Descriptors: MW 310.27, ALogP 0.57, HBA 4, HBD 3, PSA 101.65, QED 0.69
Compound (SMILES): Fc1ccc2c(Nc3cccc(Br)c3)ncnc2n1
InChIKey: DVVACVMEJKXNQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.14, ALogP 3.67, HBA 4, HBD 1, PSA 50.7, QED 0.73
Compound (SMILES): Oc1cc(Nc2cccc(Br)c2)nc(O)n1
InChIKey: CFLHCISOVMSSHJ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 282.1, ALogP 2.39, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1I
InChIKey: NJGAERXFFNTKHE-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.12, ALogP 2.54, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1
InChIKey: KMAGLUVYQQBXIR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 19998.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 251.29, ALogP 1.37, HBA 3, HBD 2, PSA 67.48, QED 0.85
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3ccccc3)CC2)c2ccccc21
InChIKey: MPBXDRLQKKQOEK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 533.69, ALogP 3.7, HBA 5, HBD 1, PSA 78.95, QED 0.45
Compound (SMILES): CCCc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: MVASIEPPLVXOIJ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 52722.99 nM (pChEMBL 4.28000020980835)
Descriptors: MW 245.28, ALogP 2.58, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3cccc(Cl)c3Cl)CC2)c2ccccc21
InChIKey: GNHUJOIJYZOGIY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 602.58, ALogP 5.01, HBA 5, HBD 1, PSA 78.95, QED 0.37
Compound (SMILES): c1cnc2c(c1)C(Cn1ccnc1)CCC2
InChIKey: JFGSPJCAHNGXLH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: 50% in vitro inhibitory concentration against Thromboxane-A synthase from human whole blood by thiobarbituric acid assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 213.28, ALogP 2.4, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3cccc(C#N)c3)CC2)c2ccccc21
InChIKey: CJKYRASQASCQQD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 558.7, ALogP 3.57, HBA 6, HBD 1, PSA 102.74, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NCc3cccc([N+](=O)[O-])c3)CC2)c2ccccc21
InChIKey: TYPXYFPMCYFYRE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 578.69, ALogP 3.61, HBA 7, HBD 1, PSA 122.09, QED 0.29
Compound (SMILES): CN(C)c1ccc(CNC(COCc2ccccc2)C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1
InChIKey: RRRWOVLMDWKHLB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 576.76, ALogP 3.77, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): COc1ccc(CNC(COCc2ccccc2)C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1
InChIKey: WLFOHBUNPJCIHP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 563.72, ALogP 3.71, HBA 6, HBD 1, PSA 88.18, QED 0.4
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(Cl)cccc2C1
InChIKey: KSCIAWWFBYAELA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.08, ALogP 6.79, HBA 2, HBD 1, PSA 32.34, QED 0.33
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: AFKRYMMWFODFAD-CSKARUKUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 521.56, ALogP 4.36, HBA 5, HBD 2, PSA 91.5, QED 0.19
Compound (SMILES): Cn1c(=O)ccc2cc(/C=C/C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)ccc21
InChIKey: BNBJYVKSFPTBHW-BJMVGYQFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 563.6, ALogP 3.73, HBA 7, HBD 1, PSA 97.71, QED 0.18
Compound (SMILES): CCc1ccc(Nc2cc(O)nc(O)n2)cc1C
InChIKey: SEIZBZHSZAEFBO-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).
Measurement: Ki = 19010.78 nM (pChEMBL 4.71999979019165)
Descriptors: MW 245.28, ALogP 2.5, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: KQKOIRSEVVSSJU-IJLINHMISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition activity against HIV-1 protease
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 658.8, ALogP 4.5, HBA 7, HBD 4, PSA 147.39, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1cccnc1)C(=O)NC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1cccnc1)C(C)C
InChIKey: KZMGXMLAQAOTMN-DYFQPDDQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibition activity against HIV-1 protease
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 660.77, ALogP 3.29, HBA 9, HBD 4, PSA 173.17, QED 0.17
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)[C@H](COCc3ccccc3Cl)NCc3ccccc3)CC2)c2ccccc21
InChIKey: GOEKTEPHELFSRR-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 568.14, ALogP 4.36, HBA 5, HBD 1, PSA 78.95, QED 0.42
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)(OC(=O)C(C)(C)C)c1ccccc1)C(C)C
InChIKey: GJELDNIHACXHGF-DNBQISGPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified Human kidney renin (250 pg/mL) incubated with angiotensinogen at pH 7.2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 695.95, ALogP 5.34, HBA 7, HBD 5, PSA 162.51, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YRQGYDUIDCNXHW-YXKTVTGNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 797.95, ALogP 3.31, HBA 9, HBD 7, PSA 222.32, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: RCHZNZRDPVGELR-DZUOILHNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Agonistic activity at tachykinin receptor 1 receptor in guinea pig ileum longitudinal smooth muscle
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 697.9, ALogP 0.55, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4cc(C(=O)O)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BQVYRVFEBOGTBZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 399.41, ALogP 2.94, HBA 5, HBD 2, PSA 93.33, QED 0.52
Compound (SMILES): Cn1cc(C2=C(c3cccc([N+](=O)[O-])c3)C(=O)NC2=O)c2ccccc21
InChIKey: LQYAEVHUTDICIN-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 347.33, ALogP 2.65, HBA 5, HBD 1, PSA 94.24, QED 0.45
Compound (SMILES): CN(C(=O)CCc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LONVIEZKUWPIMS-COQAPAFSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition constant for V1a receptor of rat liver membrane
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1329.49
Compound (SMILES): CN(C(=O)c1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ARYMBKMCVZHZTE-VTWSTLNFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition constant for V1a receptor of rat liver membrane
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1301.44
Compound (SMILES): CC(C)C[C@@]1(C2=C(O)[C@](Cc3ccccc3)(C[C@H](O)[C@@H](CC(=O)OC3CCOC3)Cc3ccccc3)N=C2)N=CC([C@@H](Cc2ccccc2)C(N)=O)=C1O
InChIKey: SJZAKFYOWPLADS-CSZLJOMUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease was determined
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 733.91, ALogP 6.22, HBA 9, HBD 4, PSA 164.03, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@@H](CC(=O)OC(C)(C)C)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KESXOXOUFLLSLM-VABIIVNOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease was determined
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 671.88, ALogP 4.93, HBA 6, HBD 4, PSA 147.82, QED 0.14
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccccc3Cl)ccc2n1
InChIKey: UXOVXFBHRPRGRY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): COc1cccc2c1nc(C)c1ccn(-c3ccccc3C)c12
InChIKey: NEWLSHVMGDRRFT-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 302.38, ALogP 4.8, HBA 3, HBD 0, PSA 27.05, QED 0.53
Compound (SMILES): Cc1cccc(CNC(COCc2ccccc2)C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)c1
InChIKey: XQGMOTVYEJXTQB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 547.72, ALogP 4.01, HBA 5, HBD 1, PSA 78.95, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc2nc(O)ccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: SJAPPPAALBAIBC-RUDMXATFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 549.57, ALogP 4.14, HBA 7, HBD 2, PSA 108.83, QED 0.18
Compound (SMILES): CN(C(=O)Cc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZFWDLVGJBOEMQX-XJIZABAQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition constant for V1a receptor of rat liver membrane
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1315.46
Compound (SMILES): CN(C(=O)CCCc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MUBQYMJRLHHJFY-HTSIWFDASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition constant for V1a receptor of rat liver membrane
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1343.52
Compound (SMILES): CS(=O)(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: KWJACKKGBNJDEP-VGOFRKELSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Human Protein kinase C alpha
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 570.58, ALogP 2.62, HBA 10, HBD 6, PSA 199.56, QED 0.17
Compound (SMILES): CCCc1ccc(Nc2cc(O)nc(O)n2)cc1C
InChIKey: BKBQMDGKXQEVRZ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).
Measurement: Ki = 97949 nM (pChEMBL 4.010000228881836)
Descriptors: MW 259.31, ALogP 2.89, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): Oc1nc2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
InChIKey: KMUYAJQKQQUKSQ-HBFSDRIKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 347.46, ALogP 4.67, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(N)COCc3ccccc3)CC2)c2ccccc21
InChIKey: KYGJZARUWQDKNA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.57, ALogP 1.87, HBA 5, HBD 1, PSA 92.94, QED 0.74
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NS(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: LMBAHIQQWBYSQP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 652.62, ALogP 4.2, HBA 6, HBD 1, PSA 113.09, QED 0.37
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cccc(Cl)c1
InChIKey: YGMFWJRAPSYNFQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)[C@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YRQGYDUIDCNXHW-LVUDJFDHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 797.95, ALogP 3.31, HBA 9, HBD 7, PSA 222.32, QED 0.09
Compound (SMILES): CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: SOVBDLAXFPZPCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: QKHUPPJBNXWLJB-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 69023.98 nM (pChEMBL 4.159999847412109)
Descriptors: MW 217.23, ALogP 1.94, HBA 5, HBD 3, PSA 78.27, QED 0.72
Compound (SMILES): CN(C(=O)CCc1cccc(N=[N+]=[N-])c1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VYKHPCNFHDHQTD-COQAPAFSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition constant for V1a receptor of rat liver membrane
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1329.49
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
InChIKey: RNWLAFWLSSMCLN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 265.32, ALogP 1.72, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](N)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: XXMFNJNYWDVWMY-QTCSXKEMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 761.97, ALogP 3.06, HBA 9, HBD 7, PSA 222.32, QED 0.09
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1
InChIKey: VLGOZDDHGVMTHG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 280.33, ALogP 1.83, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2c3ccccc3C[C@H]2O)=C1O
InChIKey: UJJFGVJXCDGMLJ-IUWXNETQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 568.71, ALogP 5.45, HBA 6, HBD 4, PSA 111.38, QED 0.27
Compound (SMILES): CCCc1cccc(Nc2cc(O)nc(O)n2)c1
InChIKey: NXUZJMJSGGDUHI-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis DNA topoisomerase III (wild type).
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 245.28, ALogP 2.58, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): Oc1cc(Nc2ccc(C(F)(F)F)cc2)nc(O)n1
InChIKey: UWOAAWXRWWVHQS-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 11297.96 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.2, ALogP 2.65, HBA 5, HBD 3, PSA 78.27, QED 0.78
Compound (SMILES): CC(C)C1CCC(N2CCC3(CC2)C(c2ccccc2)C[C@H]2CN(C)C[C@H]23)CC1
InChIKey: FNTLZGSLCSXJMW-NKFFQIKASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radioligand transfected into CHO cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 394.65, ALogP 5.65, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC1CCCC1
InChIKey: UZOVWFQVJCMDDP-YNEHKIRRSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 21.98 nM (pChEMBL 7.659999847412109)
Descriptors: MW 282.34, ALogP 0.56, HBA 4, HBD 3, PSA 101.65, QED 0.7
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2CCCc1ccccc1
InChIKey: XFTMPSNNVZPRHJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 381.49, ALogP 4.57, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc(Cl)c3)ccc2n1
InChIKey: UYTSDXNCTIAVMW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc2c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)cn(C)c2c1
InChIKey: QZTLMPWKXJARBA-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.45, ALogP 3.2, HBA 5, HBD 2, PSA 85.13, QED 0.51
Compound (SMILES): Oc1cc(Nc2cccc(CCl)c2)nc(O)n1
InChIKey: BSCDQRQTUBAGAT-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 251.67, ALogP 2.37, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1Cl
InChIKey: HFLAIFUOYXPTMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: DMNKLTYJZVLTIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccccc3)ccc2n1
InChIKey: SHGASZWNAPZHFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1cccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: VUOWLRUPFRBDGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccccc3)ccc2n1
InChIKey: DKLBFJLXPKVFCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.36, ALogP 2.48, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(=O)CC
InChIKey: JSSVBLPCZUAOLK-HOSYDEDBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 270.33, ALogP 0.42, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ZJZVPGODNLHLEQ-FQABGADESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 779.98, ALogP 3.56, HBA 6, HBD 3, PSA 155.23, QED 0.35
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2CCCCCc1ccccc1
InChIKey: FZUMFPXNHOWEJA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q9GJT6
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter using of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 409.55, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)c(OC)c1
InChIKey: COJSGYVKBDTFAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4cc(C(N)=O)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JDFHTCHKNZWWME-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 398.42, ALogP 2.34, HBA 5, HBD 2, PSA 99.12, QED 0.52
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)NC(C)CCCc2ccc(C)nc2)c2ccc(OC)cc2)cc1
InChIKey: SWRKAHNAWXBKQU-UXBLZVDNSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 470.61, ALogP 5.92, HBA 4, HBD 1, PSA 60.45, QED 0.28
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1c(Cl)cccc1Cl
InChIKey: DNNXTJQYLQSKHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)Cc3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: XEQQNCSLMZZLIP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 630.59, ALogP 4.58, HBA 5, HBD 1, PSA 96.02, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CC2(CCN(C(=O)C(COCc3ccccc3)NC(=O)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: MTDWQQRSPHFFLR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-substance P from hNK1 receptor in chinese hamster ovarian (CHO) cells
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 616.57, ALogP 4.65, HBA 5, HBD 1, PSA 96.02, QED 0.4
Compound (SMILES): NC(=O)O[C@@H]1Cc2ccccc2C1C1=C(O)[C@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)N=C1
InChIKey: TXVHFDSHRAWPHE-BJGBKUJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease was determined
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 625.72, ALogP 4.55, HBA 8, HBD 4, PSA 152.7, QED 0.24