lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CNCC(O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor by vacuum filtration
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 167.21, ALogP 0.64, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: AKWKBACKRMYPRV-NQIIRXRSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin, matrix metalloprotease-3
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 441.57, ALogP 3.5, HBA 4, HBD 3, PSA 100.43, QED 0.64
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIKey: ITAMRBIZWGDOHW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 550.72, ALogP 5.86, HBA 7, HBD 0, PSA 69.48, QED 0.19
Compound (SMILES): C1=C(c2c[nH]cn2)c2sccc2CC1
InChIKey: VXOQWXOKZCWYOS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: in vitro alpha-2B adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 202.28, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant alpha2A adrenergic receptor expressed in CHO cells assessed as induction of [35S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1sc(C)c2c1CCCC2c1c[nH]cn1
InChIKey: AOQYWVCOSJELMS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: in vitro alpha-2A adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 232.35, ALogP 3.56, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A in HEK293 cells stably transfected with cGMP biosensor assessed as increase in SNP-induced intracellular cGMP level measured after 90 mins by luminescence assay
Measurement: EC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C)C(N)=O
InChIKey: XFGSVYLLRWBKDX-JBJZNJHGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst5)
Measurement: Kd = 28.42 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: IKXVJCGODAGFHR-JBJZNJHGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst5)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](N(C)C(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: RFRFOINVWYAOEL-WWBNSYMRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst5)
Measurement: Kd = 23.71 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1046.29
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WPWUFUBLGADILS-WDSKDSINSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 186.21, ALogP -0.59, HBA 3, HBD 2, PSA 83.63, QED 0.6
Compound (SMILES): c1cc(-c2c[nH]cn2)c2ccsc2c1
InChIKey: QRRRICPYXPJYEH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards Alpha-2B adrenergic receptor
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 200.27, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): C1=C(c2c[nH]cn2)c2ccsc2CC1
InChIKey: BAADWHDQAKDYLX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards Alpha-2B adrenergic receptor
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 202.28, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): c1nc(C2CCCc3sccc32)c[nH]1
InChIKey: BFSPTAYUYXLBEU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 204.3, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Metabotropic glutamate receptor 1 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): CC(N)C(O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): N#Cc1ccc([C@@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-AWEZNQCLSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in chinese hamster V79 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: ARHDQCNCQPWFCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): N=C(N)NCCN1CCCCCCC1
InChIKey: ACGDKVXYNVEAGU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.31, ALogP 0.74, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: VAGUZCYSBGOWIA-RQLPUAOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GTPgammaS binding in cloned human Opioid receptor delta 1 transfected into hamster ovary cells
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 395.5, ALogP 2.53, HBA 5, HBD 2, PSA 62.16, QED 0.72
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: BELNGJAALXEXDR-JPTYMVJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GTPgammaS binding in cloned human Opioid receptor delta 1 transfected into hamster ovary cells
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 423.55, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.46, ALogP 1.43, HBA 5, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: ZKAKTJKHXAIHBA-DDXVUPJYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GTPgammaS binding in cloned human Opioid receptor delta 1 transfected into hamster ovary cells
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.62, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.67
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: RLFSNZBLDVZMLA-MCRZJHBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: GTPgammaS binding in cloned human Opioid receptor delta 1 transfected into hamster ovary cells
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 435.56, ALogP 3.31, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): c1ccc(CC2=NCCN2)cc1
InChIKey: JIVZKJJQOZQXQB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): COc1ccc2[nH]cc(CC(C)N)c2c1
InChIKey: OGNJZVNNKBZFRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2A receptor using with [125I]- DOI radioligand
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-QFZCZCNSSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum truncated BoNT/A light chain (1-425) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS analysis
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: DRUGMATRIX: Protein Tyrosine Kinase, ERBB2 (HER2) enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 41503 nM (pChEMBL 4.380000114440918)
Descriptors: MW 252.32, ALogP 5.74, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Partial agonist activity at wild-type rat GluN1/2D expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Kd value against HIV-1 integrase
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CNCCCN=C(N)N)C(c1ccccc1)c1ccccc1
InChIKey: JKHFKJGWQYBAFO-HSZRJFAPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R (human melanocortin receptor) using [125I]-[Nle4] alpha-MSH as radioligand
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 557.7, ALogP 1.93, HBA 5, HBD 4, PSA 160.14, QED 0.13
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2B NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): CC(C)NCC(O)c1ccc(Cl)c(Cl)c1
InChIKey: VKMGSWIFEHZQRS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Antagonist activity at bovine lung membrane adrenergic beta-2 receptor
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 248.15, ALogP 3.02, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CNCCc1ccc(O)c(O)c1
InChIKey: NGKZFDYBISXGGS-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2
InChIKey: IBYGZZKGKLQRQF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.33, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H[AMPA from rat recombinant GluA4o expressed in sS9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist potency against cloned Metabotropic glutamate receptor 6 (mGluR-6).
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N[C@H](C(=O)O)C1[C@@H](C(=O)O)[C@@H]1C(=O)O
InChIKey: MATPZHBYOVDBLI-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Metabotropic glutamate receptor 6 antagonist activity to influence forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.15, ALogP -1.57, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 185.07, ALogP -1.49, HBA 4, HBD 4, PSA 130.08, QED 0.39
Compound (SMILES): Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2
InChIKey: IVZOSCLDRXLTLK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.38, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CNCC(O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 167.21, ALogP 0.64, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIKey: ITAMRBIZWGDOHW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 550.72, ALogP 5.86, HBA 7, HBD 0, PSA 69.48, QED 0.19
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1sc(C)c2c1CCCC2c1c[nH]cn1
InChIKey: AOQYWVCOSJELMS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: in vitro alpha-2B adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 232.35, ALogP 3.56, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B (492 to 658 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WPWUFUBLGADILS-WDSKDSINSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 186.21, ALogP -0.59, HBA 3, HBD 2, PSA 83.63, QED 0.6
Compound (SMILES): c1nc(C2CCCc3sccc32)c[nH]1
InChIKey: BFSPTAYUYXLBEU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards Alpha-2B adrenergic receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 204.3, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Metabotropic glutamate receptor 5 agonist activity as basal [3H]- IP formation in rat
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): CC(N)C(O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): N#Cc1ccc([C@@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-AWEZNQCLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): CCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: ARHDQCNCQPWFCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.46, ALogP 1.43, HBA 5, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): c1ccc(CC2=NCCN2)cc1
InChIKey: JIVZKJJQOZQXQB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): COc1ccc2[nH]cc(CC(C)N)c2c1
InChIKey: OGNJZVNNKBZFRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2B receptor using with [125I]- DOI radioligand
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-QFZCZCNSSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Uncompetitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS analysis
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Concentration to bind to human AhR-modied electrode
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 252.32, ALogP 5.74, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Agonist activity at recombinant human GluN1/2A expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound was evaluated for the inhibitory concentration against HIV-1 integrase by radiolabeled oligonucleotide-based assay 3''-processing
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CNCCCN=C(N)N)C(c1ccccc1)c1ccccc1
InChIKey: JKHFKJGWQYBAFO-HSZRJFAPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory activity against hMC3R (human melanocortin receptor) using I-AGRP as radioligand
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 557.7, ALogP 1.93, HBA 5, HBD 4, PSA 160.14, QED 0.13
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): CNCCc1ccc(O)c(O)c1
InChIKey: NGKZFDYBISXGGS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2
InChIKey: IBYGZZKGKLQRQF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.33, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H[SYM2081 from rat recombinant GluK1(Q)1b expressed in sS9 cells
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist potency against cloned Metabotropic glutamate receptor 8 (mGluR-8).
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N[C@H](C(=O)O)C1[C@@H](C(=O)O)[C@@H]1C(=O)O
InChIKey: MATPZHBYOVDBLI-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Metabotropic glutamate receptor 7 antagonist activity to influence forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.15, ALogP -1.57, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
InChIKey: ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.48
Compound (SMILES): N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 185.07, ALogP -1.49, HBA 4, HBD 4, PSA 130.08, QED 0.39
Compound (SMILES): Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2
InChIKey: IVZOSCLDRXLTLK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.38, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CNCC(O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 167.21, ALogP 0.64, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1sc(C)c2c1CCCC2c1c[nH]cn1
InChIKey: AOQYWVCOSJELMS-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22086
Assay: in vitro alpha-2C adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 232.35, ALogP 3.56, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Inhibition of recombinant human KAT2A (323 to 837 residues) using histone H3 peptide and [3H]-acetyl-coA as substrates incubated for 1 hrs by liquid scintillation counter analysis
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): c1nc(C2CCCc3sccc32)c[nH]1
InChIKey: BFSPTAYUYXLBEU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity towards alpha-2C adrenergic receptor
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 204.3, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Metabotropic glutamate receptor 3 agonist activity against forskolin stimulated c-AMP formation in rat non neuronal cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): CC(N)C(O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: ARHDQCNCQPWFCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): N=C(N)NCCN1CCCCCCC1
InChIKey: ACGDKVXYNVEAGU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.31, ALogP 0.74, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.46, ALogP 1.43, HBA 5, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): c1ccc(CC2=NCCN2)cc1
InChIKey: JIVZKJJQOZQXQB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): COc1ccc2[nH]cc(CC(C)N)c2c1
InChIKey: OGNJZVNNKBZFRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant against cloned human 5-hydroxytryptamine 2C receptor using with [125I]- DOI radioligand
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-QFZCZCNSSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Competitive inhibition of Clostridium botulinum full length BoNT/A light chain (1-448) using truncated SNAP 25 (141-206) peptide as substrate by LC/MS analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Agonist activity at recombinant human GluN1/2B expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CNCCCN=C(N)N)C(c1ccccc1)c1ccccc1
InChIKey: JKHFKJGWQYBAFO-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity against hMC4R (human melanocortin receptor) using [125I]-[Nle4] alpha-MSH as radioligand
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 557.7, ALogP 1.93, HBA 5, HBD 4, PSA 160.14, QED 0.13
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat GluN1/GluN2D NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): CNCCc1ccc(O)c(O)c1
InChIKey: NGKZFDYBISXGGS-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59