lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCC1CCN(CCc2ccc(Cl)cc2)CC1
InChIKey: HTIBPJUCZFPXPN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NA19
Assay: Inhibition of L3MBTL4 by alpha-screening
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.82, ALogP 2.81, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: YPWHECVRDQMPJB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.29, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.73
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(F)cc23)C1
InChIKey: LRSVJJWABVMKRA-PWSUYJOCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)[C@H]1CC[C@H](c2c[nH]c3ccc(F)cc23)C1
InChIKey: LRSVJJWABVMKRA-JQWIXIFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(F)cc23)C1
InChIKey: LRSVJJWABVMKRA-CMPLNLGQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2c[nH]c3ccc(F)cc23)C1
InChIKey: LRSVJJWABVMKRA-ZYHUDNBSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 246.33, ALogP 3.5, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): Oc1cc(O)c2ccc(-c3ccc(O)c(O)c3)[o+]c2c1
InChIKey: GDNIGMNXEKGFIP-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 271.25, ALogP 3.2, HBA 4, HBD 4, PSA 92.22, QED 0.4
Compound (SMILES): Oc1ccc2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1
InChIKey: ZBGITCYVOHVJEB-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 271.25, ALogP 3.2, HBA 4, HBD 4, PSA 92.22, QED 0.4
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: DOFGTZAYJOIEPN-PPOHMGSZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 657.07, ALogP 4.48, HBA 11, HBD 5, PSA 189.78, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: KTLDPFKEVRZUGA-RUEQBBCHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 613.02, ALogP 4.16, HBA 10, HBD 4, PSA 169.55, QED 0.18
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(NC(=O)C(C)C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: FNPPUNGVMKGUFY-OJGAGICASA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 714.12, ALogP 4.46, HBA 12, HBD 6, PSA 218.88, QED 0.08
Compound (SMILES): CCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIKey: BSULDEYEQDESSB-ZQZBKPNISA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 650.68, ALogP 4.47, HBA 11, HBD 5, PSA 189.78, QED 0.13
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(SC)cc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: XOMHJPBHEZEXNM-CPPKFOPJSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 659.11, ALogP 4.88, HBA 11, HBD 4, PSA 169.55, QED 0.12
Compound (SMILES): COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIKey: XIWDWPLKRGZPJE-PPOHMGSZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 638.63, ALogP 3.53, HBA 12, HBD 5, PSA 199.01, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: YRPQLLNDNYAISI-SNVNZYQNSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 639.06, ALogP 4.56, HBA 10, HBD 4, PSA 169.55, QED 0.12
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIKey: DDVCDBQGDVVIDX-LTOQIBMHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 618.64, ALogP 4.21, HBA 10, HBD 4, PSA 169.55, QED 0.13
Compound (SMILES): COc1ccc(CN2CC3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)cc1.O=C(O)/C=C/C(=O)O
InChIKey: BYQYQBZUNCWGNA-LAEDZQGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.5, ALogP 2.52, HBA 4, HBD 1, PSA 79.11, QED 0.62
Compound (SMILES): COc1ccccc1CN1CC2CN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CCN2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: GCDIZTXJXZACFT-LAEDZQGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 476.5, ALogP 2.52, HBA 4, HBD 1, PSA 79.11, QED 0.62
Compound (SMILES): COc1cccc(CN2CC3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)c1.O=C(O)/C=C/C(=O)O
InChIKey: WQHOWSXHSMBVJO-LAEDZQGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 476.5, ALogP 2.52, HBA 4, HBD 1, PSA 79.11, QED 0.62
Compound (SMILES): COc1cc(CN2CC3CN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)CCN3C2=O)cc(OC)c1.O=C(O)/C=C/C(=O)O
InChIKey: APCLZFOBEKMPNN-LAEDZQGOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal fluid DPP4
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 506.53, ALogP 2.53, HBA 5, HBD 1, PSA 88.34, QED 0.56
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(O)cc1
InChIKey: GTGJPSXOXNMQKV-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Binding affinity to rat CYP2B1
Measurement: Kd = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 209.2, ALogP 1.2, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): O=C1CCC(=O)N1c1ccc(O)cc1
InChIKey: SWLPIQAFVWFMIR-UHFFFAOYSA-N
Target: Cytochrome P450 2B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00176
Assay: Binding affinity to rat CYP2B1
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 191.19, ALogP 1.05, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cc1cccc(-n2c(-c3ccccc3)n[nH]c2=S)c1C
InChIKey: KLCVXJYTHLGMCP-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 281.38, ALogP 4.21, HBA 3, HBD 1, PSA 33.61, QED 0.71
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
InChIKey: ZKFQEACEUNWPMT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 582.66, ALogP 4.69, HBA 9, HBD 2, PSA 137.03, QED 0.21
Compound (SMILES): Clc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: VHAHGJBWPVLYCF-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase expressed in Escherichia coli BL21
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 280.72, ALogP 3.6, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): C=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(C)c3oc2=O)ccc1O
InChIKey: MMMULBZZNWSVGW-ZQZBKPNISA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 648.67, ALogP 4.25, HBA 11, HBD 5, PSA 189.78, QED 0.1
Compound (SMILES): COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(Cl)c3oc2=O)ccc1O
InChIKey: LNDDBMXOCFEELJ-CPPKFOPJSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 659.04, ALogP 3.87, HBA 12, HBD 5, PSA 199.01, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2C)OC1(C)C
InChIKey: XVPLXOXPSDLWJA-CPPKFOPJSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 592.6, ALogP 3.81, HBA 10, HBD 4, PSA 169.55, QED 0.18
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccc(O)c(Cl)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: PXYJHQPQHPIFEE-RGOARWCYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 689.5, ALogP 4.91, HBA 11, HBD 5, PSA 189.78, QED 0.1
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(N)c(C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: AVLLVHYTYQSKBF-PPOHMGSZSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 621.64, ALogP 3.7, HBA 11, HBD 5, PSA 195.57, QED 0.11
Compound (SMILES): COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)cc3oc2=O)ccc1O
InChIKey: JURYCYSCKRZQLD-YYZJCXNBSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 624.6, ALogP 3.22, HBA 12, HBD 5, PSA 199.01, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2)OC1(C)C
InChIKey: QTCIMIHKLNNPCT-MNGFJMBLSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 578.57, ALogP 3.5, HBA 10, HBD 4, PSA 169.55, QED 0.19
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2)OC1(C)C
InChIKey: HCJJVFGHYYFOIL-KUYWTNKVSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 622.63, ALogP 3.83, HBA 11, HBD 5, PSA 189.78, QED 0.15
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](OC(=O)c5ccc(C)[nH]5)[C@H]4O)c(Cl)c3oc2=O)ccc1O
InChIKey: NTHCLQNRAKGDET-NQRCANERSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 685.08, ALogP 4.27, HBA 12, HBD 5, PSA 199.01, QED 0.1
Compound (SMILES): CO[C@@H]1[C@@H](OC(=O)c2ccc(C)[nH]2)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccc(O)c(Cl)c4)c(=O)oc3c2)OC1(C)C
InChIKey: MPBALRDMSMLJTG-VIKLJHTCSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 655.06, ALogP 4.26, HBA 11, HBD 5, PSA 189.78, QED 0.1
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(SC)cc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: IURYBCAZFAEGCQ-AUHTVUCRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as ATP hydrolysis by ATPase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 659.11, ALogP 4.88, HBA 11, HBD 4, PSA 169.55, QED 0.12
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: MOLANIOFWMYOSG-NNGOBPNTSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 613.02, ALogP 4.16, HBA 10, HBD 4, PSA 169.55, QED 0.18
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4cc(C)c(O)c(C)c4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: WZYKNCBLHHYOFY-FWTOBACQSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 657.07, ALogP 4.48, HBA 11, HBD 5, PSA 189.78, QED 0.14
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)/C=C/c4ccccc4)c(=O)oc3c2Cl)OC1(C)C
InChIKey: OHUMOGWHGJTPKY-ULGXMYAKSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 639.06, ALogP 4.56, HBA 10, HBD 4, PSA 169.55, QED 0.12
Compound (SMILES): CCCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(C)c3oc2=O)ccc1O
InChIKey: KCDAVNIYYNEPGO-DBPUXHPHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 650.68, ALogP 4.47, HBA 11, HBD 5, PSA 189.78, QED 0.13
Compound (SMILES): CO[C@@H]1[C@@H](O)[C@@H](OC(=O)c2ccc(C)[nH]2)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(N)c(C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: PGIHTKXHNIULIK-FWTOBACQSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 621.64, ALogP 3.7, HBA 11, HBD 5, PSA 195.57, QED 0.11
Compound (SMILES): COc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(Cl)c3oc2=O)ccc1O
InChIKey: AKYRQFMQZJFLAE-AUHTVUCRSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 659.04, ALogP 3.87, HBA 12, HBD 5, PSA 199.01, QED 0.14
Compound (SMILES): C=CCc1cc(C(=O)Nc2c(O)c3ccc(O[C@@H]4OC(C)(C)[C@H](OC)[C@@H](O)[C@H]4OC(=O)c4ccc(C)[nH]4)c(C)c3oc2=O)ccc1O
InChIKey: UGFUKEQRKJXIPK-DBPUXHPHSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli JM109 DNA gyrase subunit B assessed as DNA triple helix formation by supercoiling assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 648.67, ALogP 4.25, HBA 11, HBD 5, PSA 189.78, QED 0.1
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCc1ccccc1)C[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AVPLNVLKHWYKNZ-JGCGQSQUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 604.22, ALogP 5.34, HBA 5, HBD 1, PSA 64.09, QED 0.24
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCc1ccccc1)C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AVPLNVLKHWYKNZ-YTTGMZPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 604.22, ALogP 5.34, HBA 5, HBD 1, PSA 64.09, QED 0.24
Compound (SMILES): Nc1nccnc1N1CCC(C(=O)O)CC1
InChIKey: KIJYDLBJOJDGSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 48500 nM (pChEMBL 4.309999942779541)
Descriptors: MW 222.25, ALogP 0.36, HBA 5, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1F.[Na+]
InChIKey: ISLFLEUBAXYHSW-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 264.3, ALogP 2.93, HBA 2, HBD 1, PSA 54.37, QED 0.91
Compound (SMILES): CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1Br.[Na+]
InChIKey: YVNMRWQDSVWHMD-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 65300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 325.2, ALogP 3.55, HBA 2, HBD 1, PSA 54.37, QED 0.92
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-RYQGGHCKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-ADSMYIAOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): O=C1NOC[C@@H]1NS(=O)(=O)c1ccccc1
InChIKey: RQAKOBWZJGNTLS-QMMMGPOBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 71200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 242.26, ALogP -0.61, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC(C)c1ccccc(=O)c1O
InChIKey: TUFYVOCKVJOUIR-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 15 mins
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 164.2, ALogP 1.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1F
InChIKey: SNSNKHOGRIQHBJ-PSADTEFUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 266.31, ALogP 2.72, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@@H]2CCC[C@@H]2O)cc1Br
InChIKey: UHCVEGWROAMUIK-PSADTEFUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 327.22, ALogP 3.34, HBA 2, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CC(C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1F
InChIKey: SNSNKHOGRIQHBJ-VBIMLKNSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as PGE2 biosynthesis after 24 hrs by EIA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 266.31, ALogP 2.72, HBA 2, HBD 2, PSA 57.53, QED 0.88
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(Cl)cc2)ccc1=O
InChIKey: KBRAYUZSEMVULO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.72, ALogP 2.13, HBA 5, HBD 0, PSA 61.19, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(-c4ccccc4)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: SBSRXOGGDNPLGW-QQXSKIMKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.52, ALogP 7.43, HBA 4, HBD 0, PSA 51.13, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H]1CCN(C(=O)OC2C3CC4CC(C3)CC2C4)C1
InChIKey: KGWQMOSTUQELOI-ASTQULEJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.61, ALogP 5.46, HBA 4, HBD 0, PSA 59.08, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](O)(C4)C3)C1
InChIKey: LFLUHUHUEAGKGT-VVJYSLPSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.49, ALogP 2.66, HBA 5, HBD 2, PSA 88.1, QED 0.77
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1c[nH]cn1
InChIKey: WXPWXVFSLOPCOW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation analysis
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 390.42, ALogP 3.57, HBA 7, HBD 1, PSA 93.9, QED 0.32
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1
InChIKey: FCAQXYFPTFDQEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human N-terminal His6-tagged epithelial 15-lipoxygenase-2 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.83, ALogP 4.48, HBA 6, HBD 0, PSA 65.22, QED 0.36
Compound (SMILES): CCN(C)C(=O)c1cnc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC
InChIKey: KPMJQKRUJWGDGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor by cAMP functional assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.47, ALogP 2.68, HBA 7, HBD 1, PSA 113.14, QED 0.56
Compound (SMILES): NCc1ccc(-c2ccc(Cc3cc(=O)n(O)c4ncccc34)cc2)cc1
InChIKey: UPBLRJDHIONRBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase RNasH activity
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 357.41, ALogP 3.35, HBA 5, HBD 2, PSA 81.14, QED 0.55
Compound (SMILES): CCCC(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCNCCCCNCCCN
InChIKey: SWPVFHZSTTYORI-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 425.66, ALogP 2.06, HBA 5, HBD 5, PSA 108.28, QED 0.22
Compound (SMILES): COC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: MXYBHZMUJGWLNJ-KOXUSJRISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.41, ALogP 2.98, HBA 5, HBD 1, PSA 77.15, QED 0.77
Compound (SMILES): COCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: OWWGQYLPNDSCHO-XRRIUQSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 415.44, ALogP 3.37, HBA 5, HBD 1, PSA 77.15, QED 0.67
Compound (SMILES): Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: PWZLUGHNDYWEDU-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409.44, ALogP 3.39, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(C#CCF)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: JSGHRZJQFUOCAI-OAQYLSRUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 419.38, ALogP 3.09, HBA 4, HBD 1, PSA 67.92, QED 0.61
Compound (SMILES): Cc1c(C(=O)NCCN2CCN(C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BPTSKIQPUKLKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 531.68, ALogP 3.23, HBA 6, HBD 2, PSA 100.67, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccccc2)c1
InChIKey: QKLZHVMWTSBUFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: IC50 = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)CCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: FHFWBJRMVMXDDQ-PMERELPUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 546.75, ALogP 6.75, HBA 5, HBD 2, PSA 75.99, QED 0.22
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccccc3)c(CN)c(C)nc2n1
InChIKey: AEGFXJNHKPNNAZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.42, ALogP 3.84, HBA 5, HBD 1, PSA 65.44, QED 0.61
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIKey: PEFPYUBFXFOFOB-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 581.58, ALogP 7.26, HBA 4, HBD 1, PSA 50.8, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(C)CCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JGRAAQQKBSBAQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells
Measurement: Ki = 1934 nM (pChEMBL 5.710000038146973)
Descriptors: MW 621.1, ALogP 8.33, HBA 5, HBD 2, PSA 76.18, QED 0.14
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3c(Cl)ccc4ccoc34)n2)c1
InChIKey: ZAARSQMNTKRNDW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.87, ALogP 4.77, HBA 7, HBD 2, PSA 97.12, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ccoc34)n2)c1
InChIKey: URINSIYUETWWNG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.43, ALogP 4.11, HBA 7, HBD 2, PSA 97.12, QED 0.54
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: OSKOFHMVTLJAQQ-XWEVEMRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation counting
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 527.75, ALogP 6.4, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cccc(F)c3)C3CCN(CC(F)F)CC3)C[C@H]2C1
InChIKey: LLEJRCRDMYBLEH-MAOIWGCQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 529.65, ALogP 4.39, HBA 5, HBD 0, PSA 52.57, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: BLPOEPDZMVJBHQ-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 515.42, ALogP 5.67, HBA 6, HBD 0, PSA 94.27, QED 0.17
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(F)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: MRKAISDULXDSJR-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.41, ALogP 5.9, HBA 4, HBD 0, PSA 51.13, QED 0.32
Compound (SMILES): CC(=O)N[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(C3)C2
InChIKey: KQHQICQDJAXTIW-WIOLGDMUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 421.54, ALogP 2.81, HBA 5, HBD 2, PSA 96.97, QED 0.73
Compound (SMILES): COC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1)C(C3)C2
InChIKey: CGSHFENLIUWZEB-XSYIMLOLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 422.52, ALogP 3.09, HBA 6, HBD 1, PSA 94.17, QED 0.55
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc2ccccc2c1
InChIKey: HVPCZZNYFVJIQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged 15-LOX-1 L407A mutant expressed in sf9 cells using arachidonic acid as substrate by UV-Visible spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.52, ALogP 6, HBA 6, HBD 0, PSA 65.22, QED 0.19
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2o1
InChIKey: ZJCRSXLZUQPWCS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.48, ALogP 5.59, HBA 7, HBD 0, PSA 78.36, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1cnc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCCOC
InChIKey: PBQKZMKKBVIHOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor by cAMP functional assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 434.5, ALogP 3.07, HBA 7, HBD 1, PSA 113.14, QED 0.52
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N(C)C(C)C)cnc21
InChIKey: YQGFFJMUXUICQH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor by cAMP functional assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.5, ALogP 3.07, HBA 7, HBD 1, PSA 113.14, QED 0.55
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CC1
InChIKey: YSSBTWFASLVAGY-NRFANRHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 423.65, ALogP 1.67, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCCC1
InChIKey: UIRMNVOEQMAKFM-DEOSSOPVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 465.73, ALogP 2.84, HBA 5, HBD 5, PSA 108.28, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CCc3ccccc32)CC1
InChIKey: ZXMXAOYWSLZLQM-MCOVPRHSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at PAR2 receptor in human HT-29 cells assessed as inhibition of intracellular calcium release
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.73, ALogP 4.78, HBA 5, HBD 2, PSA 104.54, QED 0.47
Compound (SMILES): CCCCc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: VPAPXCBKEQELKC-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.43, ALogP 3.66, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): COCCC/C=C/c1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: OFPOWFKJFLXISF-KURNWNDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.47, ALogP 3.76, HBA 5, HBD 1, PSA 77.15, QED 0.62
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCO)c2)N=C1N
InChIKey: CFBIDEYPDUUIGT-XGLIRFAXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.41, ALogP 2.71, HBA 5, HBD 2, PSA 88.15, QED 0.75
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(C)CC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RSGXPXYCPXXANJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 545.71, ALogP 3.62, HBA 6, HBD 2, PSA 100.67, QED 0.33
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)c(OC)cc1-c1ccccc1
InChIKey: TWSMBNBBXDQFQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1
InChIKey: IHWKYASJAJITBL-MSGZWQTISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of PAR1-mediated aggregation of TRAP-stimulated human platelet
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 475.59, ALogP 4.89, HBA 6, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)CCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: FIFNPHPDWWLWRE-HKBQPEDESA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 560.78, ALogP 7.14, HBA 5, HBD 2, PSA 75.99, QED 0.19
Compound (SMILES): COc1ccccc1-c1cn2c(-c3cccc(Cl)c3)c(CN)c(C)nc2n1
InChIKey: ZMMBJQQNUYVVPU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.86, ALogP 4.49, HBA 5, HBD 1, PSA 65.44, QED 0.57
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(Cl)cccc3Cl)c(CN)c(C)nc2n1
InChIKey: MNHKEFANVUMARF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc(C3(O)CCNCC3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIKey: BUELDWWCLYPLID-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in buffer
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 597.58, ALogP 6.36, HBA 5, HBD 2, PSA 71.03, QED 0.27
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4c3OCC4)n2)c1
InChIKey: QAUBUHQKFKUNIZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 382.45, ALogP 3.3, HBA 7, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ncoc34)n2)c1
InChIKey: KZCPXMFKBLMRRN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 381.42, ALogP 3.51, HBA 8, HBD 2, PSA 110.01, QED 0.54
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)NCCO)C[C@@H]1c1ccc(F)cc1
InChIKey: PIHZJNQJQFTRFE-RTWAWAEBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human neurokinin NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 563.51, ALogP 4.77, HBA 3, HBD 2, PSA 72.88, QED 0.5
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1
InChIKey: SBNVERXJWAXIID-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase using 5TAMRA-GRTGRRNSICOOH as substrate by fluorescent assay
Measurement: IC50 <= 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 311.37, ALogP 2.94, HBA 7, HBD 2, PSA 83.79, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)c1
InChIKey: ZZJKLZVQEWRMEE-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.35, ALogP 5.71, HBA 3, HBD 1, PSA 51.47, QED 0.64
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cc(F)cc(F)c3)C3CCN(CC(F)F)CC3)C[C@H]2C1
InChIKey: HIEMJINKLJLCCH-XZQOPNAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.64, ALogP 4.53, HBA 5, HBD 0, PSA 52.57, QED 0.46
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: RXMIDYSXVHDUAL-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 504.87, ALogP 6.42, HBA 4, HBD 0, PSA 51.13, QED 0.29