lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: LAQJEWDIRFJSCE-IUXPMGMMSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.46, ALogP 2.59, HBA 5, HBD 2, PSA 89.43, QED 0.66
Compound (SMILES): CCCC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: DQNANQHFICTMEW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 535.67, ALogP 2.48, HBA 5, HBD 3, PSA 136.66, QED 0.29
Compound (SMILES): Cc1ccc(-c2cccc(C(F)(F)F)c2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: FDQMBHADFAULHR-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.37, ALogP 3.94, HBA 4, HBD 1, PSA 51.46, QED 0.83
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(C)(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: DAVRJXPJVSQXKU-QQKHLPPFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 682.27, ALogP 6.92, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c2cccc(Cl)c2)CC1
InChIKey: NFDWHZURYHOESQ-LMZJGDDPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibitory activity against C-C chemokine receptor type 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.24, ALogP 6.75, HBA 5, HBD 2, PSA 97.98, QED 0.12
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N
InChIKey: GAZPWELASOLBPG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity on cloned Dopamine transporter
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 292.84, ALogP 4.14, HBA 3, HBD 1, PSA 29.26, QED 0.86
Compound (SMILES): COc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: HYOCZQPMJUZYKD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro binding affinity on cloned Dopamine transporter
Measurement: Ki = 2651 nM (pChEMBL 5.579999923706055)
Descriptors: MW 288.42, ALogP 3.49, HBA 4, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CCCN1CCc2cc(F)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: TVIUJNLDORXPPC-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]SCH23390 from dopamine D2 receptor low binding site in Sprague-Dawley rat striatum by scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 313.37, ALogP 3.77, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): Cc1ccc(-c2ccc(O)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: NWLCBPATGSGBMW-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.37, ALogP 2.63, HBA 5, HBD 2, PSA 71.69, QED 0.85
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4CC3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C)c1ccc(-c2ccc(F)cc2)n1CC(C)[C@@H]1C[C@@H](O)CC(=O)O1
InChIKey: OMUIQGPGHFNSLA-SBCCGAISSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition screen (CSI) in rats
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.44, ALogP 4.12, HBA 4, HBD 1, PSA 51.46, QED 0.82
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1
InChIKey: OCWDFPOKWYMLGH-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor alpha Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.48, ALogP 4.94, HBA 5, HBD 1, PSA 77.49, QED 0.42
Compound (SMILES): CC(C)C[C@@H](N=C(N)N)C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)nn2C)CC1
InChIKey: DHPJTUMPCJVGTJ-LJQANCHMSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P01590
Assay: Effective concentration required against phosphorylation of Mammary gland factor/STAT5
Measurement: EC50 ~ 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 522.48, ALogP 2.9, HBA 5, HBD 3, PSA 131.63, QED 0.36
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N2CCOCC2)cc1
InChIKey: VUGWDUAFDNEHMZ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 436.51, ALogP 3.6, HBA 6, HBD 1, PSA 85.03, QED 0.55
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12
InChIKey: PGKICPOZCQGAHE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 280.33, ALogP 3.49, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CN[C@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IJJCVNWFPAZCQT-FIWHBWSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.46, ALogP 2.18, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): O=C1Nc2ccc(-c3cccnc3)cc2/C1=C/c1ccc[nH]1
InChIKey: IQNTXIMXKCURDC-YBEGLDIGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=C/c1ccc[nH]1
InChIKey: AAUBJZPZEKVWOC-XFFZJAGNSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 254.25, ALogP 2.21, HBA 2, HBD 3, PSA 82.19, QED 0.72
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccccn12
InChIKey: XFGHRPOEPNBKEM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 266.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MVUYXNQARFGHMJ-DCSNJQJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu opioid receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 545.64, ALogP 0.71, HBA 6, HBD 6, PSA 176.64, QED 0.18
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CN(Cc1ccccc1)CC3
InChIKey: IGEXZUWFYCYQFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 311.41, ALogP 2.41, HBA 6, HBD 2, PSA 81.06, QED 0.76
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCCCCCCC3
InChIKey: JAGIFIWFCDRBDB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Beef liver
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.46, ALogP 4.08, HBA 5, HBD 2, PSA 77.82, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ncccn2)C(=O)O)cc1
InChIKey: WHSXOSCUKMNJKZ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor gamma Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 444.49, ALogP 4.17, HBA 7, HBD 2, PSA 110.37, QED 0.37
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCC3
InChIKey: OJJUOEKXPADXJS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 220.3, ALogP 1.73, HBA 5, HBD 2, PSA 77.82, QED 0.71
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1Cc1ccccc1
InChIKey: UBEKRQCLVPLZMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 > 37000 nM (pChEMBL 4.432000160217285)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1sc2nc(N)nc(N)c2c1-c1ccc(Cl)cc1
InChIKey: JWNWSLQXBITNEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.78, ALogP 3.48, HBA 5, HBD 2, PSA 77.82, QED 0.72
Compound (SMILES): Cc1c(Cc2ccccc2)sc2nc(N)nc(N)c12
InChIKey: VQQXEPFQMVLAHH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.36, ALogP 2.75, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2N)c1C
InChIKey: OZDIAVKCLFSBME-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 399.52, ALogP 4.54, HBA 5, HBD 2, PSA 98.22, QED 0.59
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: BWTQPWDURQZRKQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Human Endothelin A receptor expressed in CHO Cells.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.5, ALogP 4.96, HBA 4, HBD 1, PSA 72.2, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-c2sc3nc(N)nc(N)c3c2C)c1
InChIKey: HZLAEKPBPKLCAR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 316.39, ALogP 2.85, HBA 7, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(N)=O)N(C)C
InChIKey: MTUOGMXYYQVUNR-LBAQZLPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 395.5, ALogP 1.92, HBA 4, HBD 2, PSA 86.87, QED 0.81
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCCC3
InChIKey: NZUZCIKDNIBNIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Tested for inhibitory activity against dihydrofolate reductase in Beef liver
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 248.35, ALogP 2.51, HBA 5, HBD 2, PSA 77.82, QED 0.75
Compound (SMILES): Nc1nc(N)c2c3c(sc2n1)CCCCC3
InChIKey: NQRAEWPXWWCRFD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 234.33, ALogP 2.12, HBA 5, HBD 2, PSA 77.82, QED 0.68
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: ZZCHHVUQYRMYLW-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 546.62, ALogP 6.61, HBA 6, HBD 2, PSA 101.66, QED 0.17
Compound (SMILES): COC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: KEGOAFNIGUBYHZ-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 500.55, ALogP 5.17, HBA 7, HBD 2, PSA 110.89, QED 0.27
Compound (SMILES): COc1cc(-c2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: SXUGSMNMVLHYAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 346.41, ALogP 2.86, HBA 8, HBD 2, PSA 105.51, QED 0.75
Compound (SMILES): Cc1c(-c2ccc(Cl)c(Cl)c2)sc2nc(N)nc(N)c12
InChIKey: YJQGTWXFPZUEAF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.22, ALogP 4.14, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-BGERDNNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCC(O)c2ccc(F)cc2)CC1
InChIKey: LCZRXFYSMJIDQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.46, ALogP 3.47, HBA 4, HBD 1, PSA 35.94, QED 0.82
Compound (SMILES): Cc1c(-c2ccccc2)sc2nc(N)nc(N)c12
InChIKey: DMKSLYUPVBFQGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 256.33, ALogP 2.83, HBA 5, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C
InChIKey: MDTMCHLPEWCDEO-VQCQRNETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 396.49, ALogP 2.52, HBA 4, HBD 2, PSA 81.08, QED 0.81
Compound (SMILES): COc1ccc(OC)c(CCc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: CORRFHRBZLKMLF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.44, ALogP 2.97, HBA 7, HBD 2, PSA 96.28, QED 0.74
Compound (SMILES): CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: RDGUFKZGMLPVHL-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximal reporter activity against human Peroxisome proliferator activated receptor alpha Gal4 chimeric in transiently transfected CV-1 cells by functional assay.
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 408.5, ALogP 4.27, HBA 5, HBD 2, PSA 84.59, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCOCc2ccc(F)cc2)CC1
InChIKey: BNKBVKYOPJQHNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.43, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cn12
InChIKey: QYVWBXJKZUCSNI-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 438.79, ALogP 6.15, HBA 3, HBD 0, PSA 37.61, QED 0.44
Compound (SMILES): COc1ccc(OC)c(Cc2sc3nc(N)nc(N)c3c2C)c1
InChIKey: WVIZZYJRTWDOHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in Toxoplasma gondii.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.41, ALogP 2.77, HBA 7, HBD 2, PSA 96.28, QED 0.76
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
InChIKey: BKDQVRCFIJMWOR-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 was determined via standard competitive displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): COc1ccccc1/C=C1\Cc2ccccc2C1=O
InChIKey: CLFNHKWJZKXJQU-SDNWHVSQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 250.3, ALogP 3.52, HBA 2, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: OHHOLPBLYOJVEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 342.46, ALogP 3.98, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): COc1cc(CCc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: WRLXLJUKEGXYMH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.47, ALogP 2.98, HBA 8, HBD 2, PSA 105.51, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CC/C=C/c2ccc(F)cc2)CC1
InChIKey: RZIVFBRAKJMQQL-GQCTYLIASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.44, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIKey: IJJCVNWFPAZCQT-XJDOXCRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 382.46, ALogP 2.18, HBA 4, HBD 3, PSA 89.87, QED 0.74
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: ZSIIKCZWUHINMD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.75, ALogP 3.83, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1C(N)=O
InChIKey: OPHUJOIWOCVSQQ-XJDOXCRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.48, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: LQGLHKCHSBLXDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 344.43, ALogP 3.43, HBA 4, HBD 0, PSA 24.94, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)/C(=C/c1c[nH]c3ccccc13)C(=O)N2
InChIKey: AFTGOSQNWXOYGE-AUWJEWJLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 341.98 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.38, ALogP 2.31, HBA 3, HBD 3, PSA 105.05, QED 0.62
Compound (SMILES): COc1ccc(C(O)C(C)Oc2ccc([C@H]3O[C@H](c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1OC
InChIKey: ZGXXNVOBEIRACL-JAWLWFRMSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: In vitro inhibitory concentration against human Acyl coenzyme A:cholesterol acyltransferase 2 expressed in Hi5 cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 732.87, ALogP 7.82, HBA 11, HBD 2, PSA 123.53, QED 0.12
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccccc2)CC1
InChIKey: VINJWMQYVRCWQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 339.44, ALogP 2.25, HBA 4, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(N)(=O)=O)cc31)cn2CCCO
InChIKey: UCMHGBCESZOZPQ-NVMNQCDNSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64725
Assay: Inhibition of SYK in rat RBL2H3 cells assessed as reduction in DNP-BSA-stimulated Fcepsilon receptor 1-mediated 5-HT release
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.48, ALogP 2.17, HBA 6, HBD 3, PSA 123.65, QED 0.52
Compound (SMILES): COc1ccc(OC)c(CCCc2csc3nc(N)nc(N)c23)c1
InChIKey: LLLLRNWQWTZFCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 344.44, ALogP 3.05, HBA 7, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccs2)CC1
InChIKey: XCSPUFATFOILKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 345.47, ALogP 2.31, HBA 5, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(C(=O)O)cc31)cn2C
InChIKey: FCIIDEHWDIRWHN-PXNMLYILSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 348.36, ALogP 3.38, HBA 4, HBD 2, PSA 80.56, QED 0.71
Compound (SMILES): COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1OC
InChIKey: FJGZVPFZRZDBNC-NTEUORMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.32, ALogP 3.53, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: JIFUZIJTCAAWNY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Dopamine Receptor D4 functional activity was assessed via inhibition of quinpirole stimulated [35S]GTP-gamma-S binding from cell membranes.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XFWHGYUORWRMIN-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: In vitro displacement of [125I]BH-CCK-8 from cDNA of human Cholecystokinin type A receptor expressed in CHO-K1 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 782.9, ALogP 2.51, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: GFOJSWCCTWFSJD-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human washed platelet aggregation
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 474.48, ALogP -5.42, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): c1ccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)cc1
InChIKey: WNXQEGFQSVSQOB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 342.45, ALogP 5.32, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: NLQSUGLAMHEOIM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 294.75, ALogP 3.81, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Clc1ccc2nc(NC3CCCCC3)c3nn(-c4ccccc4)cc3c2c1
InChIKey: JQFIOCXMMMPKNZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2128 nM (pChEMBL 5.670000076293945)
Descriptors: MW 376.89, ALogP 5.97, HBA 4, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): Fc1cccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)c1
InChIKey: JDAANLOCFREMRX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 360.44, ALogP 5.46, HBA 4, HBD 1, PSA 42.74, QED 0.53
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC2CCCCC2)nc2ccccc23)c1
InChIKey: IQHJLENLTHRSPD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 356.47, ALogP 5.63, HBA 4, HBD 1, PSA 42.74, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccco2)CC1
InChIKey: PVJYNFRNHSYBAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.4, ALogP 1.84, HBA 5, HBD 1, PSA 57.95, QED 0.88
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WZHKXNSOCOQYQX-FUAFALNISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: In vitro growth hormone release was determined in rat pituitary cell assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 873.03, ALogP 1.03, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): Cc1ccc(-c2c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c3ncccc23)cc1
InChIKey: GIAQQXUCTFYCHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at Tachykinin receptor 1 by measuring its ability to inhibit [125I]BH-SP binding in human IM-9 cells (Lymphoblast cells).
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 533.47, ALogP 6.22, HBA 4, HBD 0, PSA 55.2, QED 0.29
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccnc3)cnn12
InChIKey: XMFGONLMCDOHHL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): c1ccc(-n2cc3c(n2)c(NC2CCCC2)nc2ccccc23)cc1
InChIKey: GUVZSNZDGRSOLX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 328.42, ALogP 4.93, HBA 4, HBD 1, PSA 42.74, QED 0.58
Compound (SMILES): CC(C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O)c1ccccc1
InChIKey: VMPXKFBRICFDMH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibition of Protease after CLND/MS correction from the crude mixture
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 407.51, ALogP 4.45, HBA 4, HBD 2, PSA 75.63, QED 0.69
Compound (SMILES): Cc1ccccc1-n1cc2c(n1)c(NC1CCCC1)nc1ccccc12
InChIKey: YXHTYDSOIVPINR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.45, ALogP 5.24, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1
InChIKey: IQYRBWJVVBVMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C receptor in Sprague-Dawley rat brain cortex incubated for 15 mins by liquid scintillation counting analysis
Measurement: Ki = 0.933 nM (pChEMBL 9.029999732971191)
Descriptors: MW 340.43, ALogP 1.64, HBA 5, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: SQJJYHFSTOCHPK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for inhibition of human urokinase-type plasminogen activator
Measurement: IC50 > 130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 470.57, ALogP 3.56, HBA 4, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC2CCCC2)nc2ccccc23)c1
InChIKey: IYHWVIKQMKGZOE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 342.45, ALogP 5.24, HBA 4, HBD 1, PSA 42.74, QED 0.55
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)C[C@H]1CCCN(C(=N)N)C1
InChIKey: MRNGXYMKYHNMLV-PKTZIBPZSA-N
Target: Interleukin-2 receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P01589
Assay: Competitive inhibition of IL2 receptor alpha (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 446.55, ALogP 2.28, HBA 4, HBD 3, PSA 108.51, QED 0.27
Compound (SMILES): NCc1cccc(NC(=O)CN2CCCCC(NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1
InChIKey: XLHDYTQMNPVLMS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for inhibition of human urokinase-type plasminogen activator
Measurement: IC50 > 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 498.63, ALogP 3.8, HBA 4, HBD 3, PSA 104.53, QED 0.42
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(N)nc2ccccc23)c1
InChIKey: NJFGXLMDWIXVEW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 99.3 nM (pChEMBL 7)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccccc1-n1cc2c(n1)c(N)nc1ccccc12
InChIKey: AHOSTJOZMPTPLO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): c1ccc(CNc2nc3ccccc3c3cn(-c4ccccc4)nc23)cc1
InChIKey: FDAGQFXWOKXHTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 350.43, ALogP 5.19, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): Cc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BVTOALZLIBJPNB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for inhibition of human urokinase-type plasminogen activator
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 484.6, ALogP 3.87, HBA 4, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2cn(-c3ccccc3)nc12
InChIKey: BOZNYPXCUUMRPN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 294.75, ALogP 3.81, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(N)nc2ccccc23)cc1
InChIKey: XVEJYBYRDZTECS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): COc1cccc(-c2cnn3c(O)c(-c4ccsc4)cnc23)c1
InChIKey: JCJJDNOHBGPHAF-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): NCc1ccc(Cl)c(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: JTDHGVJBDFRZDP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for inhibition of human urokinase-type plasminogen activator
Measurement: IC50 > 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 505.02, ALogP 4.22, HBA 4, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: OGRGWTXWAZBJKF-JXWJAAHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of [3H]- RTX binding to Vanilloid receptors from human spinal cord
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 688.77, ALogP 3.8, HBA 11, HBD 3, PSA 165.89, QED 0.2
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12
InChIKey: INKQOPXCFMZEMI-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 343.41, ALogP 4.98, HBA 5, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncn2)CC1
InChIKey: JUASUUUSTHHWOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 341.42, ALogP 1.04, HBA 6, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): CC(C)=CCCC(C)C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O
InChIKey: JHSYOWGHTHLLSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibition of Protease after CLND/MS correction from the crude mixture
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 413.56, ALogP 5.02, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): CN1CCN(CCCNc2cc3nc(O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: KISSTWCKUJFAKX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.38, ALogP 4.36, HBA 6, HBD 2, PSA 64.52, QED 0.55
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(O)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: OMTMSMIIXGDMJB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 433.38, ALogP 5.84, HBA 5, HBD 2, PSA 61.28, QED 0.42
Compound (SMILES): COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1
InChIKey: XJFDLPAAAIBWID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 330.41, ALogP 2.66, HBA 7, HBD 2, PSA 96.28, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CC/N=C(\S)C2CCCCC2)CC1
InChIKey: MYBOXBVEOOITSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 361.56, ALogP 3.73, HBA 4, HBD 1, PSA 28.07, QED 0.48
Compound (SMILES): Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor expressed in HEK293 cells using [125I]AB-MECA at 1 uM
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 248.29, ALogP 0.62, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): COc1ccc(-n2cc3c(n2)c(N)nc2ccccc23)cc1
InChIKey: NHWOTOQPRYZNAV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 90.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 290.33, ALogP 3.16, HBA 5, HBD 1, PSA 65.96, QED 0.62
Compound (SMILES): COc1cc(Cc2sc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: XUIJYXWWCHQIJA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 360.44, ALogP 2.78, HBA 8, HBD 2, PSA 105.51, QED 0.72
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
InChIKey: AEIRPOIEVZBBLZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCNC(C)=O)CC1
InChIKey: TYRMMHGVTGJEGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 277.37, ALogP 0.95, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 226.28, ALogP 3.54, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Nc1nc2ccccc2c2cn(-c3cccc(F)c3)nc12
InChIKey: SKBLLPVNHBODIG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.29, ALogP 3.3, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1O
InChIKey: VLZVIIYRNMWPSN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 154.12, ALogP 0.88, HBA 4, HBD 2, PSA 89.39, QED 0.27
Compound (SMILES): Oc1cccc2c1O[C@H]1CCC[C@H]3CN(CC4CC4)CC[C@@]231
InChIKey: SQZBAUUHDXMUTO-FNHZYXHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity against delta Opioid receptor was measured by using labeled ligand [3H]DADLE (1 nM) with 4 nM sufentanil
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 299.41, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(CC/N=C(\N)C2CCCCC2)CC1
InChIKey: RTZMZOSPFYMPPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: pKi value against rat 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.5, ALogP 2.75, HBA 4, HBD 1, PSA 54.09, QED 0.64
Compound (SMILES): Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RVWNMGKSNGWLOL-GIIHNPQRSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins by densitometry
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 887.06, ALogP 1.34, HBA 9, HBD 11, PSA 300.89, QED 0.04
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N
InChIKey: DSBIJCMXAIKKKI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 152.15, ALogP 1.49, HBA 3, HBD 1, PSA 69.16, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)C2CCCCC2)CC1
InChIKey: HJFABTUBWNFTBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 345.49, ALogP 2.51, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCN(CC)CCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1
InChIKey: UJWFQKNVQJGDQI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against fibroblast growth factor receptor 1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.34, ALogP 4.06, HBA 6, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCC3(C=C(C(=O)NCCCN(C)C)CC3)Cc3ccccc32)cc1
InChIKey: BZWQFQJYEATIKN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V2 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 582.72, ALogP 5.75, HBA 4, HBD 2, PSA 81.75, QED 0.33