lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 629.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ccoc2c1
InChIKey: MHPMXTGKTXJIDI-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D4
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 349.47, ALogP 5.04, HBA 3, HBD 0, PSA 25.61, QED 0.62
Compound (SMILES): CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
InChIKey: SPIFQXPRSJKRAO-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.5, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Activity of compound against Alpha 2B (ADRA2B) adrenergic receptor by displacement of [3H]-rauwolscine
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DIRVCLHFSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2A adrenergic receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
InChIKey: RQYIUGOJQFWLAZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity towards recombinant human melatonin receptor type 1A expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 4.47 nM (pChEMBL 8.350000381469727)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-HSZRJFAPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: MNJVRJDLRVPLFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: ZKZFPRUSWCYSGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was measured in vivo for its binding affinity at 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C
InChIKey: NNJVILVZKWQKPM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]-neurokinin A from human NK2R after 90 mins by scintillation counting analysis
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 246.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YPQLFJODEKMJEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type human recombinant androgen receptor assessed as inhibition of testosterone-induced growth of mouse androgen dependent SC3 cells by WST-1 method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 292.21, ALogP 2.32, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
InChIKey: VTUSIVBDOCDNHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.42, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-GRGSLBFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity against the Opioid receptor delta 1
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: C-8 sterol isomerase ERG2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32352
Assay: Affinity for ERG2 of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: BLUAFEHZUWYNDE-NNWCWBAJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERalpha expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912)
Measurement: Ki = 5.533 nM (pChEMBL 8.260000228881836)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-QFIPXVFZSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Compound was evaluated for inhibition of human AGTR2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): COC(CC(C)C)c1ccc2cc(-c3ccc(CC(Cc4ccc(C(F)(F)P(=O)(O)O)cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)(O)O)c2n1
InChIKey: USHZWXCUJLENMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 826.77, ALogP 8.64, HBA 7, HBD 4, PSA 167.89, QED 0.08
Compound (SMILES): NNC(=O)c1ccncc1
InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 137.14, ALogP -0.31, HBA 3, HBD 2, PSA 68.01, QED 0.32
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity to human placental aromatase in MCF7 cells assessed as inhibition constant
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-QPVYNBJUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards endothelin A receptor in prolactin secreting rat pituitary cells using [125I]ET1 as radioligand.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-ZDUSSCGKSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of human IP6K2 using insP6 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-DBMPWETRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Mechanism based inhibition of human cytochrome P450 2C9 measured by 7-EFC O-deethylation
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 9098.2 nM (pChEMBL 5.039999961853027)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-SNVBAGLBSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 8820 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 >= 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was evaluated for the inhibition of binding of [3H]-PD 140376 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZBMZVLHSJCTVON-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cell line
Measurement: Ki = 0.02344 nM (pChEMBL 10.630000114440918)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
InChIKey: KYRVNWMVYQXFEU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 301.33, ALogP 3.03, HBA 5, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: ZNNLBTZKUZBEKO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.01, ALogP 3.64, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
InChIKey: PBBGSZCBWVPOOL-HDICACEKSA-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 = 8771.4 nM (pChEMBL 5.059999942779541)
Descriptors: MW 270.37, ALogP 4.79, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIKey: IXTMWRCNAAVVAI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.58, ALogP 1.98, HBA 6, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: JTJMJGYZQZDUJJ-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)/N=N/c1[nH]cnc1C(N)=O
InChIKey: FDKXTQMXEQVLRF-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.19, ALogP 0.07, HBA 4, HBD 2, PSA 99.73, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to recombinant human CNT3 expressed in Saccharomyces cerevisiae assessed as inhibition of [3H]-uridine transport after 5 mins by scintillation counting analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): Clc1cccc(N2CCNCC2)c1
InChIKey: VHFVKMTVMIZMIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Affinity for human 5-hydroxytryptamine 2C receptor expressed in mammalian cell line
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 196.68, ALogP 1.75, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): COc1ccccc1N1CCNCC1
InChIKey: VNZLQLYBRIOLFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro displacement of [3H]spiperone from Dopamine receptor D2 binding site in rat striatum.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 192.26, ALogP 1.1, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Clc1cncc(N2CCNCC2)n1
InChIKey: CJAWPFJGFFNXQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as induction of intracellular calcium release measured for 90 secs by fluorescence assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 198.66, ALogP 0.54, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
InChIKey: KLBQZWRITKRQQV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 370.59, ALogP 5.89, HBA 4, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
InChIKey: MJIHNNLFOKEZEW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.37, ALogP 3.52, HBA 4, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: UWKQSNNFCGGAFS-XIFFEERXSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BQJCRHHNABKAKU-KBQPJGBKSA-N
Target: Opioid receptor homologue (SINGLE PROTEIN), Danio rerio
UniProt: A3QJX7
Assay: Displacement of [3H]DPN from zebrafish delta 1a opioid receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 285.34, ALogP 1.2, HBA 4, HBD 2, PSA 52.93, QED 0.7
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O
InChIKey: SGOIRFVFHAKUTI-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.22, ALogP -0.05, HBA 7, HBD 3, PSA 136.38, QED 0.65
Compound (SMILES): O=C1c2ccccc2CCCN1CCN1CCC(n2c(O)nc3cc(F)ccc32)CC1
InChIKey: KOTITFQGTVUMBT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human cytochrome P450 isoform 2C9
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 422.5, ALogP 3.61, HBA 5, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OROGSEYTTFOCAN-DNJOTXNNSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: ZPEIMTDSQAKGNT-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CNCCCN1c2ccccc2CCc2ccccc21
InChIKey: HCYAFALTSJYZDH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human norepinephrine transporter expressed in MDCK-Net6 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 266.39, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2ccoc2c1
InChIKey: MHPMXTGKTXJIDI-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter of rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.47, ALogP 5.04, HBA 3, HBD 0, PSA 25.61, QED 0.62
Compound (SMILES): CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
InChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsome using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 232.28, ALogP 1.35, HBA 3, HBD 2, PSA 72.19, QED 0.6
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCCc1ccccc1-2
InChIKey: SPIFQXPRSJKRAO-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 376.5, ALogP 4.72, HBA 3, HBD 1, PSA 43.26, QED 0.68
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.52, ALogP 5.7, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
InChIKey: WHTVZRBIWZFKQO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Activity of compound against Alpha 2C (ADRA2C) adrenergic receptor by displacement of [3H]-rauwolscine
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 319.88, ALogP 4.81, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-DIRVCLHFSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Inhibition of [3H]rauwolscine binding to CHO cells expressing the human Alpha-2B adrenergic receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2
InChIKey: RQYIUGOJQFWLAZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards recombinant human melatonin receptor type 1B expressed in NIH 3T3 cells using 2-[121I]iodomelatonin radioligand binding assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 348.45, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.57
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-HSZRJFAPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: MNJVRJDLRVPLFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: ZKZFPRUSWCYSGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was measured in vivo for its binding affinity at Dopamine receptor D2 using [3H]spiperone as radioligand.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C
InChIKey: NNJVILVZKWQKPM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]His3-MePhe7)-NKB from human NK3R expressed in CHO cell membranes by topcounting method
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 340.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 14689.2 nM (pChEMBL 4.829999923706055)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YPQLFJODEKMJEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.21, ALogP 2.32, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of enkephalinase activity in membranes prepared from rabbit
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
InChIKey: VTUSIVBDOCDNHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.42, ALogP 3.75, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: UZHSEJADLWPNLE-GRGSLBFTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for Opioid receptor kappa 1 affinity against the receptor site model site 4(kappa)
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: GZUITABIAKMVPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]estradiol binding to human estrogen receptor alpha expressed in HeLa cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 473.59, ALogP 6.08, HBA 6, HBD 2, PSA 70, QED 0.32
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: BLUAFEHZUWYNDE-NNWCWBAJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIKey: NKANXQFJJICGDU-QPLCGJKRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.52, ALogP 6, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: OZVBMTJYIDMWIL-AYFBDAFISA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MQNYRKWJSMQECI-QFIPXVFZSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.49, ALogP 6.09, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIKey: HJORMJIFDVBMOB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.35, ALogP 2.62, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): N#Cc1ccc(C2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): NNC(=O)c1ccncc1
InChIKey: QRXWMOHMRWLFEY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 137.14, ALogP -0.31, HBA 3, HBD 2, PSA 68.01, QED 0.32
Compound (SMILES): O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
InChIKey: UEJJHQNACJXSKW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.23, ALogP 0.09, HBA 4, HBD 1, PSA 83.55, QED 0.72
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
InChIKey: OZWKMVRBQXNZKK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-FQEVSTJZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21
InChIKey: FTVWIRXFELQLPI-ZDUSSCGKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Compound was tested for the binding affinity towards recombinant NBD2 C-terminal cytotoxic nucleotide-binding domain of mouse P-Glycoprotein
Measurement: Kd = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 272.26, ALogP 2.51, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
InChIKey: MOTJMGVDPWRKOC-QPVYNBJUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellar tissue using [125I]-ET-1 as radioligand.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 510.63, ALogP 4.69, HBA 6, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
InChIKey: SBHXYTNGIZCORC-ZDUSSCGKSA-N
Target: Inositol polyphosphate multikinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU5
Assay: Inhibition of human IPMK using insP3 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.25, ALogP 2.22, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): COc1cc(C2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3OC2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-DBMPWETRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by BFC hydroxylation
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O
InChIKey: CXQWRCVTCMQVQX-LSDHHAIUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay
Measurement: Ki = 493.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 304.25, ALogP 1.19, HBA 7, HBD 5, PSA 127.45, QED 0.5
Compound (SMILES): CC(C)=CC[C@@H](O)C1=CC(=O)c2c(O)ccc(O)c2C1=O
InChIKey: NEZONWMXZKDMKF-SNVBAGLBSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA deltaN24 mutant assessed as decrease in transpeptidation of IsdA (64 to 323 residues) incubated for 1.25 hrs in presence of NH2-Gly3 nucleophile by SDS-PAGE method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.3, ALogP 2.12, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O
InChIKey: HVXBOLULGPECHP-WAYWQWQTSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) assessed as incorporation of [32P] gamma-ATP in to myelin basic protein after 30 mins by autoradiographic analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125I]-labeled CCK-8 sulfate binding to CCK-B receptor in mouse brain membranes
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ZBMZVLHSJCTVON-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1
InChIKey: KYRVNWMVYQXFEU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 7307.8 nM (pChEMBL 5.139999866485596)
Descriptors: MW 301.33, ALogP 3.03, HBA 5, HBD 2, PSA 84.08, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: ZNNLBTZKUZBEKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.01, ALogP 3.64, HBA 5, HBD 3, PSA 113.6, QED 0.52
Compound (SMILES): CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1
InChIKey: PBBGSZCBWVPOOL-HDICACEKSA-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 270.37, ALogP 4.79, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1
InChIKey: IXTMWRCNAAVVAI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.58, ALogP 1.98, HBA 6, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN(C)/N=N/c1[nH]cnc1C(N)=O
InChIKey: FDKXTQMXEQVLRF-ZHACJKMWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 182.19, ALogP 0.07, HBA 4, HBD 2, PSA 99.73, QED 0.51