lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)nc1
InChIKey: IBMVKBJATBMJLP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 receptor expressed in mouse B300-19 cells assessed as inhibition of eotaxin-induced calcium influx by spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: GSPXPSPDVBRJRV-JHOKLZQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at NECA-stimulated human adenosine A3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 497.72, ALogP 2.61, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JDKVLAUQQJFNTK-JHOKLZQASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.27, ALogP 2.66, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Br)c3)nc(Cl)nc21
InChIKey: JUPXOEIJARYGJE-JHOKLZQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 450.72, ALogP 2.77, HBA 7, HBD 3, PSA 96.09, QED 0.53
Compound (SMILES): O=C(CCc1ccc2cc(O)ccc2c1)Nc1ccccc1C(=O)O
InChIKey: HADIJBYYRMCRPA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 335.36, ALogP 3.81, HBA 3, HBD 3, PSA 86.63, QED 0.66
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
InChIKey: CTNFTPUIYFUXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha (unknown origin) by competitive TR-FRET assay
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 340.42, ALogP 4.39, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
InChIKey: SVMHTBVIPYVDIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase Y181C mutant by SPA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccccc2)cc1O
InChIKey: YPGQBVBJFQCVKA-ORSZPIRQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged human PPARgamma by TR-FRET analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 348.49, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)ccc2Cl)c1
InChIKey: KXDIHAQCVNNLIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT polymerase Y181C mutant by SPA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 426.26, ALogP 5.09, HBA 6, HBD 2, PSA 109.84, QED 0.46
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2
InChIKey: OPPYDCXBDREGJT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 363.44, ALogP 3.86, HBA 5, HBD 1, PSA 67.05, QED 0.75
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccco1)OCC(=O)N2
InChIKey: WZKWYTSJJZVJLU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.37, ALogP 3.39, HBA 5, HBD 1, PSA 80.19, QED 0.77
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1cccs1)(c1cccs1)OCC(=O)N2
InChIKey: LHEMFJILFRTVQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 431.54, ALogP 4.95, HBA 6, HBD 1, PSA 67.05, QED 0.5
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccco1)(c1ccco1)OCC(=O)N2
InChIKey: IBAKVWWTMBODDP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 399.41, ALogP 4.01, HBA 6, HBD 1, PSA 93.33, QED 0.56
Compound (SMILES): O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12
InChIKey: FEGRQUWSKADGSP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 433.78, ALogP 5.29, HBA 6, HBD 2, PSA 92.94, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane by liquid scintillation counting
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane by liquid scintillation counting
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1073.33
Compound (SMILES): Cc1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)o1
InChIKey: PZBREWORDFEWJT-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Inhibition of NPYY4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 1, PSA 93.9, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)no1
InChIKey: MCZKHQJCBIKESW-RJSOSXLCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Inhibition of NPYY4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 4.64, HBA 6, HBD 1, PSA 93.9, QED 0.49
Compound (SMILES): Cn1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)n1
InChIKey: QDWQZAOLQXFPAV-MRAWUWRDSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Inhibition of NPYY4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.48, HBA 7, HBD 1, PSA 98.58, QED 0.52
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SDUAWRFBHRAFBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.4, ALogP 4.17, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3c4ccccc4C[C@H]3O)nn2)cc1
InChIKey: MEWAZRJLRMEJDV-FWGCVNADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 Protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 663.8, ALogP 3.66, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C(=O)O)c1
InChIKey: ODBGJCNTAVPIQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: WFLQKKNSBAQKPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 470.93, ALogP 4.04, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BUSSTZHQFNNSKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 515.39, ALogP 4.15, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BZYLNONMQIRLBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.48, ALogP 3.52, HBA 4, HBD 2, PSA 103.78, QED 0.61
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)c2ccccc21
InChIKey: GHPUUPNFOOAKIE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to NPY Y4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.25, ALogP 4.54, HBA 4, HBD 1, PSA 58.22, QED 0.62
Compound (SMILES): CCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MZRKRGQEXLPPNW-PMERELPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.65, ALogP 5.68, HBA 5, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): CCCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PKJFMEUKMLOSSK-HKBQPEDESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 535.68, ALogP 6.07, HBA 5, HBD 0, PSA 36.02, QED 0.25
Compound (SMILES): C=CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VGJPOVXZFZAYNR-PMERELPUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 519.64, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UVEPXJKVSPAGIJ-DHUJRADRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 6.92 nM (pChEMBL 8.15999984741211)
Descriptors: MW 583.72, ALogP 6.51, HBA 5, HBD 0, PSA 36.02, QED 0.17
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory concentration against radioligand [3H]hydroxy-2-(di-n-propylamino)-tetralin binding to 5-hydroxytryptamine 1A receptor in rat
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UVUGBBNUQBSROH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.61, ALogP 5.36, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: DMTJDVSGJMJVRQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 481.6, ALogP 5.52, HBA 6, HBD 2, PSA 83.29, QED 0.39
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: WSZIRDQCNHJKBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VOSXYXQMEFDJMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(CCc3ccc4c(c3)NC(=O)CO4)CC2)c2ccc(C)nc2c1
InChIKey: DHKSBFZUOUSCJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 416.53, ALogP 3.55, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4cccc5nc(-c6ccccc6)ccc45)CC3)cc2N1
InChIKey: ZSANFFXRVWPAJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 464.57, ALogP 4.6, HBA 5, HBD 1, PSA 57.7, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BUDAGVDXUKCPGF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 504.49, ALogP 4.4, HBA 4, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1
InChIKey: HDDDAEIHJFNBGK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr followed by susbstrate addition by fluorescent analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.46, ALogP 4.92, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1
InChIKey: AQXFSOLTNZQWIK-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.62, ALogP 0.83, HBA 9, HBD 2, PSA 152.51, QED 0.4
Compound (SMILES): CC1(CN[C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: YGNQFXKRHBOPDC-CZYKHXBRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.54, ALogP 1.59, HBA 6, HBD 6, PSA 130.92, QED 0.25
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: YTFVFLULFAFNTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.51, ALogP 3.58, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4nccc5ccccc45)CC3)cc2N1
InChIKey: BPWHCSFECAFTAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2N1
InChIKey: RAKPJSOFWXNMNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): Cc1ncc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: MFXBZHUMNFXYOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 403.49, ALogP 2.63, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: PHMPGOJWLISPFK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.52, ALogP 2.74, HBA 6, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=S(=O)(CCC(S)CS)c1ccc(Oc2ccccc2)cc1
InChIKey: VALKNOMNTXYCBM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.52, ALogP 3.87, HBA 5, HBD 2, PSA 43.37, QED 0.74
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1
InChIKey: VMTJQZUZINLEKC-JOCHJYFZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 428.51, ALogP 5.42, HBA 4, HBD 2, PSA 79.29, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@H](C)O)cc1
InChIKey: VMOSDDURWLNMNG-GXFFZTMASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.37, ALogP -0.38, HBA 6, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3c(C)noc3C)CC2)cc1
InChIKey: BBCCMNOZBPHYAJ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.54, ALogP 2.26, HBA 8, HBD 2, PSA 121.97, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide human ERG expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: JAELRPUWEUXJPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCN1C(=O)COc2ccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cc21
InChIKey: HFPMFXUJDFZECD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PRYHARAEUCUVIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1cc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2[nH]1
InChIKey: FXJMAIABWURTRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 390.49, ALogP 3.17, HBA 4, HBD 2, PSA 60.6, QED 0.72
Compound (SMILES): CC1(C)Cc2cccc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)c2O1
InChIKey: SPYRKRZLYSXVFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 407.51, ALogP 3.1, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: YLYRPYGRRKBVPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 393.45, ALogP 4.26, HBA 7, HBD 2, PSA 94.54, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: OLHVMYLPYPPJJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 530.57, ALogP 6.46, HBA 7, HBD 3, PSA 109.65, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1
InChIKey: MGXGEFQCJBBKND-UNZYHPAISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.36, ALogP 4.32, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: KLJBPOPFORASKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.39, ALogP 4.15, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)O)c1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: VLWDFMZBUNIJCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: VSJKLRGRUBVDOK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1
InChIKey: GEBUDDVQSUDCAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by Gal4 chimera cell-based reporter assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.93, ALogP 3.74, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: NCPSMBVBKJXJPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by cell-based HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.45, ALogP 4.03, HBA 7, HBD 2, PSA 119.67, QED 0.45
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SSOXZAQUVINQSA-BTJKTKAUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ccc(CCN3CCOCC3)cn2)ncn1
InChIKey: QKOSSPWEUIPRQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of TEL fused KDR-mediated proliferation of TEL-KDR transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 541.06, ALogP 5.53, HBA 9, HBD 2, PSA 93.02, QED 0.27
Compound (SMILES): Cc1nc(Nc2cc(-n3c(Nc4c(C)cccc4Cl)nc4ccccc43)ncn2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZFGRQAXIHZXQBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of TEL fused KDR-mediated proliferation of TEL-KDR transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 571.09, ALogP 4.48, HBA 11, HBD 3, PSA 120.15, QED 0.25
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(Cl)c2cc3c(cc21)CCNCC3
InChIKey: KVICYPUXGNRQCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CC2COc3ccccc3O2)CC1
InChIKey: IQDINXFLUAYBCC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 340.42, ALogP 2.66, HBA 5, HBD 0, PSA 34.17, QED 0.85
Compound (SMILES): O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): N#Cc1cccc(Oc2ncccc2C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)c1
InChIKey: YGAFMXXNJBOVBA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 513.6, ALogP 3.32, HBA 8, HBD 1, PSA 99.95, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccncc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BRQGGNFXDOXIBW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.85, ALogP 3.37, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccsc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: OYAZNQWKGGEAGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.89, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1
InChIKey: ABQNMOMAPSGPLD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.4, ALogP 3.46, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c(C)c1
InChIKey: CLQVVBPDAXJGBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1 expressed in Syrian golden hamster BHK cells assessed as potentiation of glutamate-induced calcium flux by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 321.43, ALogP 3.67, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: IPSCUIDJZTXJJO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 467.61, ALogP 2.87, HBA 7, HBD 2, PSA 78.96, QED 0.65
Compound (SMILES): CCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: OYOGQACTFBHTOD-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): CCCCOc1cccc(C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)n1
InChIKey: RVIXAJHMKWFIKC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): Cc1ccccc1C(NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: PFYPNHSILULSMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1cccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)c1
InChIKey: KHTDXOMKTZIILK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccc(Cl)c1
InChIKey: GDLSKBDRIIJEHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.85, ALogP 4.11, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-]
InChIKey: FHFLXKUKCSDMLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.21, ALogP 1.56, HBA 5, HBD 1, PSA 113.17, QED 0.39
Compound (SMILES): c1ccc(Oc2ncccc2COCCN2CCCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: AFRRMVBYOMNLHN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 475.59, ALogP 4.24, HBA 7, HBD 0, PSA 56.29, QED 0.43
Compound (SMILES): c1ccc(Oc2ncccc2-c2noc(CN3CCCN(CC4COc5ccccc5O4)CC3)n2)cc1
InChIKey: YWALOGYVALOLTL-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 499.57, ALogP 4.27, HBA 9, HBD 0, PSA 85.98, QED 0.37
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c2sc(C(N)=O)[n+]([O-])c2c1
InChIKey: FKRBAXZAJBBIAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 26121.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 264.22, ALogP 0.41, HBA 6, HBD 1, PSA 136.96, QED 0.36
Compound (SMILES): O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: OEWLGQKSTDZKFN-WWHASAIZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 264.26, ALogP -3.84, HBA 7, HBD 6, PSA 131.28, QED 0.27
Compound (SMILES): O=C(NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-QHCPKHFHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FLALJSHQEQFXKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439, ALogP 4.59, HBA 4, HBD 1, PSA 44.27, QED 0.65
Compound (SMILES): CCOCc1nnc(-c2ccc(OCC)c(C)c2)n1-c1ccc(OC)nc1
InChIKey: CMWAFGVDYAWHSS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human vasopressin V1a receptor expressed in CHO cells at 10 uM
Measurement: Ki = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 368.44, ALogP 3.58, HBA 7, HBD 0, PSA 71.29, QED 0.61
Compound (SMILES): N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FVBQJCJEQPAJFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.99, ALogP 4.16, HBA 5, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: VBYGBDXPFRYDEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 372.47, ALogP 2.59, HBA 5, HBD 1, PSA 70.57, QED 0.9
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: UTARSHGDECSMJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.98, ALogP 4.28, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: QKEUCDCLCOAHSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(F)ccc43)CC2)CC1
InChIKey: NEAXZQHSZHLDPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: IVSZXUDAZZHELN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: YCXFJNGLJADSBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: BVXXXRLWEYNAGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: VGVQNTNYOVKGPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cdc2
Measurement: Ki > 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)nc1
InChIKey: RYCUBTFYRLAMFA-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Inhibition of Kca2.1 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(-c2csc(Nc3cccnc3)n2)nc1
InChIKey: FZCUWQXYKMJMIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)nc1
InChIKey: IBMVKBJATBMJLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: GSPXPSPDVBRJRV-JHOKLZQASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production treated 45 mins before forskolin challenge measured after 15 mins by radioimmunoassay relative to NECA
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 497.72, ALogP 2.61, HBA 7, HBD 3, PSA 96.09, QED 0.38
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JDKVLAUQQJFNTK-JHOKLZQASA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in HEK-T cell membranes incubated for 90 mins under dark condition by microbeta scintillation counting method
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.27, ALogP 2.66, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C
InChIKey: CTNFTPUIYFUXBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin)
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 340.42, ALogP 4.39, HBA 3, HBD 2, PSA 66.76, QED 0.73
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4ncccc34)ccc2Cl)c1
InChIKey: SVMHTBVIPYVDIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Human immunodeficiency virus reverse transcriptase Y181C mutant by SPA assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 411.25, ALogP 5.51, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)ccc2Cl)c1
InChIKey: KXDIHAQCVNNLIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 isolate R8 reverse transcriptase after 90 mins
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 426.26, ALogP 5.09, HBA 6, HBD 2, PSA 109.84, QED 0.46
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(c1ccsc1)OCC(=O)N2
InChIKey: OPPYDCXBDREGJT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor by Gal4-DNA binding domain-hormone receptor LBD one-hybrid assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 363.44, ALogP 3.86, HBA 5, HBD 1, PSA 67.05, QED 0.75