lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1
InChIKey: ZDQFLGSBTLYBIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory concentration against radioligand [3H]spiperone binding to Dopamine receptor D2 in rat striatal membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 459.64, ALogP 3.1, HBA 9, HBD 1, PSA 76.62, QED 0.25
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CC2CC2)c2ccc(F)cc2)cc1
InChIKey: PMCPPYXVCCGLLE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from Sprague-Dawley rat brain SERT after 60 mins by liquid scintillation counting method
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 383.48, ALogP 5.48, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12
InChIKey: DMULVCHRPCFFGV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by scintillation analyzer
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(O)cc12
InChIKey: VTTONGPRPXSUTJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory concentration against serotonin transporter protein (SERT) expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): C=CCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: WDOKGNOTOAMJEX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.45, ALogP 5.25, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(N=C=S)cc2)CC1
InChIKey: VDKBIFPJULZUPU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.56, ALogP 4.87, HBA 4, HBD 0, PSA 35.91, QED 0.5
Compound (SMILES): CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-GOSISDBHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-CQSZACIVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OIRDTQYFTABQOQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIKey: JMPFSEBWVLAJKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 663.08, ALogP 7.12, HBA 3, HBD 2, PSA 73.12, QED 0.29
Compound (SMILES): CC(C)[C@@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: FJEFLHYWSUMBKN-GVWQBGCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN5428 uptake at wild type human DAT expressed in African green monkey COS7 cells after 90 mins
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 414.54, ALogP 5.05, HBA 3, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): C[C@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-YFKPBYRVSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-RXMQYKEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CNCCc1cnc[nH]1
InChIKey: PHSPJQZRQAJPPF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 125.17, ALogP 0.17, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 26999.8 nM (pChEMBL 4.570000171661377)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): Cc1nc[nH]c1CCN
InChIKey: UGYXPZQILZRKJJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]iodoaminopotentidine from human histamine H2 receptor expressed in CHO cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: ACSIXWWBWUQEHA-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 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): C/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: HXRBAVXGYZUSED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonism of the histamine H3-receptor in the rat cerebral cortex.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 212.32, ALogP 1.24, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2c(O)c(O)ccc12
InChIKey: NWQBYMPNIJXFNQ-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 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN(C)CCCSC(=N)N
InChIKey: OLHQOJYVQUNWPL-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 161.27, ALogP 0.56, HBA 3, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIKey: SBDNJUWAMKYJOX-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 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: QNVWGEJMXOQQPM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(O)ccc12
InChIKey: HSHNITRMYYLLCV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 22150 nM (pChEMBL 4.659999847412109)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: HXVZGASCDAGAPS-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.21, ALogP 2.03, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): COC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: YRNMDWOVAZLMDY-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 234.21, ALogP 1.21, HBA 5, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
InChIKey: MURRAGMMNAYLNA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.45, ALogP 1.42, HBA 4, HBD 5, PSA 105.27, QED 0.27
Compound (SMILES): C/N=C(/NC#N)NCCSCc1csc(NC(=N)N)n1
InChIKey: YDDXVAXDYKBWDX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.43, ALogP 0.33, HBA 6, HBD 5, PSA 135, QED 0.17
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of radiolabeled pyrilamine from human histamine H1 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): COc1ccc2c(C(=O)O)cc(=O)oc2c1
InChIKey: IHHLDCASADSHEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UUPNFNCKGJOLQE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Activity against low affinity Angiotensin II receptor, type 2 was measured from the ability to inhibit [125I]angiotensin II binding to rat uterine membrane
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.89, ALogP 4.78, HBA 4, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): O=NN(CCCl)C(=O)NCCCl
InChIKey: DLGOEMSEDOSKAD-UHFFFAOYSA-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 214.05, ALogP 1.16, HBA 3, HBD 1, PSA 61.77, QED 0.42
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1
InChIKey: AGVNHDNTFYHZNL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: The compound was tested for its binding affinity towards cloned human 5-hydroxytryptamine 1B receptor in CHO cells using [3H]5-HT
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.52, ALogP 3.13, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=NN(CCCl)C(=O)NC1CCCCC1
InChIKey: GQYIWUVLTXOXAJ-UHFFFAOYSA-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 = 3498.8 nM (pChEMBL 5.460000038146973)
Descriptors: MW 233.7, ALogP 2.25, HBA 3, HBD 1, PSA 61.77, QED 0.46
Compound (SMILES): NCCCC(=O)O
InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity on human Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in Xenopus oocytes
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 103.12, ALogP -0.19, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: YVWGGGGMRDLOGA-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards 5-hydroxytryptamine 2B receptor (human cloned receptor) in HEK 293 cells using [3H]5-HT as radioligand.
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.53, ALogP 3.27, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CN1C[C@@H](NS(=O)(=O)N(C)C)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21
InChIKey: JLVHTNZNKOSCNB-YSVLISHTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Evaluated for the binding affinity to porcine choroid plexus at 5-hydroxytryptamine 2C receptor binding site by using [3H]-MES as a radioligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 362.5, ALogP 1.29, HBA 4, HBD 1, PSA 57.58, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C)C1
InChIKey: VKRAXSZEDRWLAG-SJKOYZFVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards 5-hydroxytryptamine 7 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 402.34, ALogP 3.67, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1
InChIKey: GUDVQJXODNJRIJ-CALCHBBNSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 321.47, ALogP 3.87, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YJLKYUMEUZAMMP-IWIISZHXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]- bremazocine to opioid receptor kappa of guinea pig cerebral membranes was determined
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 1603
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIKey: JJCFRYNCJDLXIK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O
InChIKey: UQOFGTXDASPNLL-XHNCKOQMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibitory activity against [3H]-cyclic AMP accumulation in CHO transfected cells mediated by Muscarinic acetylcholine receptor M4
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: RNLQIBCLLYYYFJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 187.2, ALogP 1.02, HBA 3, HBD 2, PSA 71.77, QED 0.7
Compound (SMILES): CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
InChIKey: UVTNFZQICZKOEM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0W2
Assay: TP_TRANSPORTER: inhibition of TEA uptake in OCT2-expressing MDCK cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 339.48, ALogP 3.36, HBA 3, HBD 1, PSA 59.22, QED 0.8
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
InChIKey: INVGWHRKADIJHF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC
InChIKey: LLEJIEBFSOEYIV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: PQSUYGKTWSAVDQ-ZVIOFETBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR (unknown origin)
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 360.45, ALogP 1.85, HBA 5, HBD 2, PSA 91.67, QED 0.75
Compound (SMILES): O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1
InChIKey: VXMYWVMXSWJFCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.27, ALogP 1.49, HBA 4, HBD 1, PSA 59.28, QED 0.86
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: FOIVPCKZDPCJJY-JQIJEIRASA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha
Measurement: AC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.49, ALogP 6.29, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
InChIKey: GIXWDMTZECRIJT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.35, ALogP 2.45, HBA 6, HBD 5, PSA 169.43, QED 0.45
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1)NO
InChIKey: WAEXFXRVDQXREF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 264.32, ALogP 2.47, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIKey: FHFYDNQZQSQIAI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.36, ALogP 1.61, HBA 5, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic peptide 382 RHKK(Ac)AM as substrate and measured by fluorescence assay
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 302.37, ALogP 2.58, HBA 4, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1
InChIKey: KOKQDIGRUUTJDV-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human cloned adrenergic beta2 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.54, ALogP 2.77, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): Cc1onc(O)c1CC(N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]KA from rat recombinant GluR6 expressed in Sf9 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O
InChIKey: XHSQDZXAVJRBMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK7
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.14, ALogP 0.95, HBA 6, HBD 3, PSA 87.74, QED 0.77
Compound (SMILES): C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: VLSMHEGGTFMBBZ-OOZYFLPDSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity against human ionotropic glutamate receptor ionotropic kainate 2 in HEK293 cells using [3H]kainate as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 213.23, ALogP 0.33, HBA 3, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition activity against recombinant human Prostaglandin G/H synthase 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=C1CN=C(c2ccccc2)c2ccccc2N1
InChIKey: IVUAAOBNUNMJQC-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 236.27, ALogP 2.48, HBA 2, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
InChIKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 313.29, ALogP 2.55, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
InChIKey: KJONHKAYOJNZEC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 29999.9 nM (pChEMBL 4.519999980926514)
Descriptors: MW 281.27, ALogP 2.38, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.72, ALogP 3.13, HBA 2, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): COc1ccc(OC)c(C(O)C(C)N)c1
InChIKey: WJAJPNHVVFWKKL-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 1.08, HBA 4, HBD 2, PSA 64.71, QED 0.78
Compound (SMILES): CC(C)c1cccc(C(C)C)c1O
InChIKey: OLBCVFGFOZPWHH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 178.27, ALogP 3.64, HBA 1, HBD 1, PSA 20.23, QED 0.73
Compound (SMILES): O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-AATRIKPKSA-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 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cc1nccc2c1[nH]c1ccccc12
InChIKey: PSFDQSOCUJVVGF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): c1ccc2c(c1)[nH]c1cnccc12
InChIKey: AIFRHYZBTHREPW-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 168.2, ALogP 2.72, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: YDSZXMRCXLHXST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 sites of rat
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.51, ALogP 6.27, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
InChIKey: CNBGNNVCVSKAQZ-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 = 2094.5 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.41, ALogP 3.42, HBA 4, HBD 0, PSA 30.29, QED 0.63
Compound (SMILES): CCCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: HZEVDVGPBUFIAW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at Muscarinic acetylcholine receptor M1 in Rat brain homogenate by [3H]pirenzepine displacement.
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.5, ALogP 5.87, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CC2CC2)c2ccc(F)cc2)cc1
InChIKey: PMCPPYXVCCGLLE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from Sprague-Dawley rat brain DAT after 120 mins by liquid scintillation counting method
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 383.48, ALogP 5.48, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12
InChIKey: DMULVCHRPCFFGV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat liver homogenates
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(O)cc12
InChIKey: VTTONGPRPXSUTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 204.27, ALogP 1.98, HBA 2, HBD 2, PSA 39.26, QED 0.8
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(N=C=S)cc2)CC1
InChIKey: VDKBIFPJULZUPU-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.56, ALogP 4.87, HBA 4, HBD 0, PSA 35.91, QED 0.5
Compound (SMILES): CSc1ccc2c(c1)[C@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: RLJFTICUTYVZDG-GOSISDBHSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNC[C@H]1COc2ccccc2O1
InChIKey: HCVRCHQFYYZPHT-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.49, ALogP 2.91, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): CC(C)NC[C@@H](O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-CQSZACIVSA-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 Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChIKey: OIRDTQYFTABQOQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIKey: JMPFSEBWVLAJKM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 663.08, ALogP 7.12, HBA 3, HBD 2, PSA 73.12, QED 0.29
Compound (SMILES): C[C@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-YFKPBYRVSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-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 = 10260.1 nM (pChEMBL 4.989999771118164)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-RXMQYKEDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CNCCc1cnc[nH]1
InChIKey: PHSPJQZRQAJPPF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 125.17, ALogP 0.17, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): Cc1nc[nH]c1CCN
InChIKey: UGYXPZQILZRKJJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing Gsalphas by steady-state GTPase activity assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: ACSIXWWBWUQEHA-UHFFFAOYSA-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 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): C/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: HXRBAVXGYZUSED-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 212.32, ALogP 1.24, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Cc1cc(=O)oc2c(O)c(O)ccc12
InChIKey: NWQBYMPNIJXFNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN(C)CCCSC(=N)N
InChIKey: OLHQOJYVQUNWPL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Compound is evaluated for histamine H2 receptor agonistic activity in guinea pig cerebral cortex using [3H]tiotidine as radioligand
Measurement: Kd = 26302.68 nM (pChEMBL 4.579999923706055)
Descriptors: MW 161.27, ALogP 0.56, HBA 3, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-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 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: QNVWGEJMXOQQPM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(O)ccc12
InChIKey: HSHNITRMYYLLCV-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 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: HXVZGASCDAGAPS-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 218.21, ALogP 2.03, HBA 4, HBD 0, PSA 56.51, QED 0.42
Compound (SMILES): COC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: YRNMDWOVAZLMDY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.21, ALogP 1.21, HBA 5, HBD 1, PSA 76.74, QED 0.62
Compound (SMILES): Cc1[nH]cnc1CSCCNC(=N)NCCCc1c[nH]cn1
InChIKey: MURRAGMMNAYLNA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum assessed as inhibition of histamine-induced positive chronotropic activity
Measurement: Kd = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 321.45, ALogP 1.42, HBA 4, HBD 5, PSA 105.27, QED 0.27
Compound (SMILES): C/N=C(/NC#N)NCCSCc1csc(NC(=N)N)n1
InChIKey: YDDXVAXDYKBWDX-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 312.43, ALogP 0.33, HBA 6, HBD 5, PSA 135, QED 0.17
Compound (SMILES): COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
InChIKey: YECBIJXISLIIDS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.39, ALogP 2.66, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): COc1ccc2c(C(=O)O)cc(=O)oc2c1
InChIKey: IHHLDCASADSHEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay
Measurement: Ki = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 220.18, ALogP 1.5, HBA 4, HBD 1, PSA 76.74, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: JUQLTPCYUFPYKE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 477.58, ALogP 5.48, HBA 5, HBD 0, PSA 37.61, QED 0.38
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: UUPNFNCKGJOLQE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 398.89, ALogP 4.78, HBA 4, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
InChIKey: GZKLJWGUPQBVJQ-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 440.95, ALogP 4.63, HBA 3, HBD 1, PSA 40.51, QED 0.63
Compound (SMILES): O=NN(CCCl)C(=O)NCCCl
InChIKey: DLGOEMSEDOSKAD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.05, ALogP 1.16, HBA 3, HBD 1, PSA 61.77, QED 0.42