lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-WUKNDPDISA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Inhibition of inward ion current elicited by ATP was determined at recombinant P2X3 receptor expressed in Xenopus oocytes
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging 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 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of protein kinase C alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): Nc1nc2ccccc2[nH]1
InChIKey: JWYUFVNJZUSCSM-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa PAO-JG21 LasR co-transfected with LVAgfp reporter assessed as inhibition of GFP production by fluorescence based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-NRFANRHFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
InChIKey: FXHUVTFENQWEEA-ZFNIRRNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(V771) mutant protease
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 866.07, ALogP 4.37, HBA 10, HBD 7, PSA 204.42, QED 0.05
Compound (SMILES): CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
InChIKey: UIEATEWHFDRYRU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium current measured using whole-cell patch clamp experiments in HEK-293 cells stably transfected with hNaV1.5 cDNA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 366.55, ALogP 4.83, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)c1csc(N)n1.[Na+]
InChIKey: AZZMGZXNTDTSME-JUZDKLSSSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.47, ALogP -0.62, HBA 11, HBD 3, PSA 173.51, QED 0.21
Compound (SMILES): CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O
InChIKey: WDEABJKSGGRCQA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.44, ALogP 3.52, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: NEFLBYBCIDVAIQ-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(V771) mutant protease
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 823.99, ALogP 2.21, HBA 8, HBD 8, PSA 219.85, QED 0.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: QARZZZNSPSIMMW-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against TL3-resistant HIV(V771) mutant protease
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 784.96, ALogP 1.73, HBA 8, HBD 7, PSA 204.06, QED 0.13
Compound (SMILES): N=C1NCCN1Cc1ccc(Cl)nc1
InChIKey: UEQZFAGVRGWPDK-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Inhibition of [3H]IMI binding to Drosophila melanogaster neuronal acetylcholine receptor
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 210.67, ALogP 1.07, HBA 2, HBD 2, PSA 52.01, QED 0.72
Compound (SMILES): O=C(NC1C2CCC(C2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting
Measurement: Ki = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br
InChIKey: PYGWGZALEOIKDF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wildtype reverse transcriptase using poly(rA)/oligo(dT)15 as template by colometric streptavidin alkaline phosphate reporter assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 435.29, ALogP 4.72, HBA 7, HBD 2, PSA 120.64, QED 0.61
Compound (SMILES): CC[C@@]12CCN(C)C[C@@H]1Oc1ccc(O)cc12
InChIKey: WYHZNSRQYYJYTK-KBPBESRZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: SSQJFGMEZBFMNV-WOJBJXKFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in CHO-K1 cells
Measurement: Ki = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 386.58, ALogP 6.22, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CS(=O)(=O)c1c(F)cccc1NCC1=NCCN1
InChIKey: FFVMPJRYEFKURT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): Cc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
InChIKey: NIILDWZATWLEEZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.35, ALogP 0.81, HBA 5, HBD 2, PSA 70.56, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(F)(F)F)cc1NCC1=NCCN1
InChIKey: NEAKCLFZBLSGMR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 321.32, ALogP 1.52, HBA 5, HBD 2, PSA 70.56, QED 0.88
Compound (SMILES): CSc1ccc(C)cc1NCC1=NCCN1
InChIKey: ZVVQFUFKMNLNCB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 235.36, ALogP 2.13, HBA 4, HBD 2, PSA 36.42, QED 0.78
Compound (SMILES): CS(=O)(=O)c1cc(Cl)ccc1NCC1=NCCN1
InChIKey: RNPCNKHTEISXAL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): O=S1(=O)CCCc2cccc(NCC3=NCCN3)c21
InChIKey: WAXAHQBOIDNYSY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 279.37, ALogP 0.82, HBA 5, HBD 2, PSA 70.56, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(Cl)cc1NCC1=NCCN1
InChIKey: VFLQPKLTPYIDEK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 287.77, ALogP 1.16, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CSc1ccc(Cl)cc1NCC1=NCCN1
InChIKey: ZHDIISZEXUGDAJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 255.77, ALogP 2.48, HBA 4, HBD 2, PSA 36.42, QED 0.81
Compound (SMILES): CSc1ccc(F)cc1NCC1=NCCN1
InChIKey: BCCMUPQZPVRDCD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 239.32, ALogP 1.96, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZZCOHDYKTIEHEF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 267.35, ALogP 0.89, HBA 5, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
InChIKey: FAINGUBYHMRNKU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIKey: YYHDOUOUAFMQDK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist potency at Alpha-1D adrenergic receptor assayed in rat-1 fibroblasts expressing human Alpha-1D adrenergic receptor
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.79
Compound (SMILES): COc1cncc(N2CCCNCC2)c1
InChIKey: CLRANNZHQRADST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 207.28, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cccnc2)C(=O)O)cc1
InChIKey: GMZQXSJOGNIVAK-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 475.55, ALogP 3.55, HBA 6, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIKey: AAQGLFLATBVJPM-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 519.55, ALogP 4.06, HBA 7, HBD 2, PSA 131.24, QED 0.3
Compound (SMILES): NC(=O)c1cncc(N2CCCNCC2)c1
InChIKey: VBHJNDXDBMNCHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 220.28, ALogP -0.02, HBA 4, HBD 2, PSA 71.25, QED 0.73
Compound (SMILES): COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1
InChIKey: LPTLKRBMBJHFHY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.57, ALogP 4.99, HBA 4, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cnccn2)C(=O)O)cc1
InChIKey: MGAGDDCVRPUJAS-PMACEKPBSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]VCAM-Ig binding to human integrin alpha4-beta1 (VLA-4) of Jurkat cells
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 476.53, ALogP 2.94, HBA 7, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): Nc1nc(N)c(N=O)c(OCc2ccccc2)n1
InChIKey: MBQPVHNJEDDVCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 245.24, ALogP 1.62, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CC=CCC2)n1
InChIKey: NKGXQWJEWPRLRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.27, ALogP 1.77, HBA 7, HBD 2, PSA 116.48, QED 0.62
Compound (SMILES): CC(C)CCOc1nc(N)nc(N)c1N=O
InChIKey: LCEKNRUNVMCCCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 225.25, ALogP 1.46, HBA 7, HBD 2, PSA 116.48, QED 0.73
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): Clc1cncc(N2CCNCC2)c1
InChIKey: MYRHBCKCPROFGA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): COc1cncc(C2=CC3CCCC(C2)N3)c1
InChIKey: USVAHAACEDZWOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 230.31, ALogP 2.39, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): N[C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: HFHBATSYSPNHFQ-HNNXBMFYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 330.41, ALogP 1.93, HBA 4, HBD 4, PSA 92.42, QED 0.61
Compound (SMILES): N[C@@H](CS)C(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: FLFJJCYCOPXMEA-AWEZNQCLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 316.38, ALogP 2.25, HBA 4, HBD 4, PSA 92.42, QED 0.64
Compound (SMILES): [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(Cl)ccc21
InChIKey: IQTXCNFLPRCWSR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 302.75, ALogP 2.9, HBA 5, HBD 0, PSA 57.13, QED 0.4
Compound (SMILES): C=COc1cncc(N2CCCNCC2)c1
InChIKey: DWHQCXVYIKBENZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 (alpha4 beta-2 subtype of nAChRs) in rat cerebral cortical membrane using [3H]-cytisine as radioligand
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 219.29, ALogP 1.4, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): Nc1nc(N)c(N=O)c(OC[C@@H]2NCCC2=O)n1
InChIKey: NTRRFGQCVRZYJH-BYPYZUCNSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 252.23, ALogP -0.65, HBA 9, HBD 3, PSA 145.58, QED 0.6
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 1 hr by scintillation counting assay
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): COc1cc(N2CCCNCC2)cnc1Cl
InChIKey: GAGCCMIPRTXYNT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 (alpha4 beta-2 subtype of nAChRs) in rat cerebral cortical membrane using [3H]-cytisine as radioligand
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 241.72, ALogP 1.54, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): Oc1cncc(N2CCCNCC2)c1
InChIKey: MJRZXRNJFQLHHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 193.25, ALogP 0.59, HBA 4, HBD 2, PSA 48.39, QED 0.68
Compound (SMILES): C1=C(c2cccnc2)CC2CCCC1N2
InChIKey: VUROYLWVIMGNBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 200.29, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COCCOc1cncc(N2CCCNCC2)c1
InChIKey: SIPSUTQRUBWRRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 251.33, ALogP 0.91, HBA 5, HBD 1, PSA 46.62, QED 0.79
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: SFLNPNDXGQBNLC-CQSZACIVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 4575 nM (pChEMBL 5.340000152587891)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62
Compound (SMILES): C[N+](C)(C)Cc1ccc(Cl)nc1
InChIKey: SEFRABKAWMPHKD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 185.68, ALogP 1.94, HBA 1, HBD 0, PSA 12.89, QED 0.51
Compound (SMILES): CN1CCCC1c1ccc(O)nc1
InChIKey: ATRCOGLZUCICIV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 178.23, ALogP 1.55, HBA 3, HBD 1, PSA 36.36, QED 0.71
Compound (SMILES): N[C@@H](CS)CNCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: JWMKVBCWBYQMRM-MRXNPFEDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 316.43, ALogP 2.4, HBA 4, HBD 4, PSA 75.35, QED 0.59
Compound (SMILES): CCOc1cc(N2CCCNCC2)cnc1Br
InChIKey: UGNNTIXQGYYUAP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 (alpha4 beta-2 subtype of nAChRs) in rat cerebral cortical membrane using [3H]-cytisine as radioligand
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 300.2, ALogP 2.04, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)CS)cc1)C(=O)O
InChIKey: QZVAZQOXHOMYJF-RYUDHWBXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: In vitro inhibition of Farnesyltransferase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.48, ALogP 0.82, HBA 6, HBD 5, PSA 121.52, QED 0.41
Compound (SMILES): Brc1ccc(N2CCCNCC2)cn1
InChIKey: JRNYLCIPPWHNEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 (alpha4 beta-2 subtype of nAChRs) in rat cerebral cortical membrane using [3H]-cytisine as radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 256.15, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CN1CCCC1c1ccc(Cl)nc1
InChIKey: SVVOLGNZRGLPIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 196.68, ALogP 2.5, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): SC1=NCCN1Cc1ccc(Cl)nc1
InChIKey: DWYRXIWSNZMDQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.72, ALogP 1.84, HBA 3, HBD 1, PSA 28.49, QED 0.62
Compound (SMILES): CN1CCCC1c1ccc(N)nc1
InChIKey: FARGKMUKCFJLSU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 177.25, ALogP 1.43, HBA 3, HBD 1, PSA 42.15, QED 0.71
Compound (SMILES): CN1CCCC1c1ccc(F)nc1
InChIKey: KQCRJWUYEISYJL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]-nicotine binding at the nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 180.23, ALogP 1.99, HBA 2, HBD 0, PSA 16.13, QED 0.61
Compound (SMILES): NC1=NCCO1
InChIKey: YAXGBZDYGZBRBQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 1
Measurement: IC50 = 99500 nM (pChEMBL 4)
Descriptors: MW 86.09, ALogP -0.67, HBA 3, HBD 1, PSA 47.61, QED 0.42
Compound (SMILES): NC1=NCCN1Cc1cccnc1
InChIKey: ZCDGHEWSWOTSGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 98927 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 0.21, HBA 4, HBD 1, PSA 54.51, QED 0.7
Compound (SMILES): COc1cncc(N2CCCNCC2)c1
InChIKey: CLRANNZHQRADST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 207.28, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cccnc2)C(=O)O)cc1
InChIKey: GMZQXSJOGNIVAK-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 475.55, ALogP 3.55, HBA 6, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIKey: AAQGLFLATBVJPM-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 519.55, ALogP 4.06, HBA 7, HBD 2, PSA 131.24, QED 0.3
Compound (SMILES): NC(=O)c1cncc(N2CCCNCC2)c1
InChIKey: VBHJNDXDBMNCHU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 220.28, ALogP -0.02, HBA 4, HBD 2, PSA 71.25, QED 0.73
Compound (SMILES): COc1cccc(OC)c1-c1ccc(CC(NC(=O)C2(c3ccccc3)CCCC2)C(=O)O)cc1
InChIKey: LPTLKRBMBJHFHY-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.57, ALogP 4.99, HBA 4, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2cnccn2)C(=O)O)cc1
InChIKey: MGAGDDCVRPUJAS-PMACEKPBSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of [125I]MAdCAM-Ig binding to human integrin alpha4-beta7 of RPMI-8866 cells
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.53, ALogP 2.94, HBA 7, HBD 2, PSA 113.88, QED 0.48
Compound (SMILES): Clc1cncc(N2CCNCC2)c1
InChIKey: MYRHBCKCPROFGA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): COc1cncc(C2=CC3CCCC(C2)N3)c1
InChIKey: USVAHAACEDZWOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 230.31, ALogP 2.39, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): N[C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: HFHBATSYSPNHFQ-HNNXBMFYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.41, ALogP 1.93, HBA 4, HBD 4, PSA 92.42, QED 0.61
Compound (SMILES): N[C@@H](CS)C(=O)Nc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: FLFJJCYCOPXMEA-AWEZNQCLSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 316.38, ALogP 2.25, HBA 4, HBD 4, PSA 92.42, QED 0.64
Compound (SMILES): [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(Cl)ccc21
InChIKey: IQTXCNFLPRCWSR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 302.75, ALogP 2.9, HBA 5, HBD 0, PSA 57.13, QED 0.4
Compound (SMILES): C=COc1cncc(N2CCCNCC2)c1
InChIKey: DWHQCXVYIKBENZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 219.29, ALogP 1.4, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cells after 1 hr by scintillation counting assay
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Nc1nc(CC(=O)O)cs1
InChIKey: DYCLHZPOADTVKK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 158.18, ALogP 0.35, HBA 4, HBD 2, PSA 76.21, QED 0.65
Compound (SMILES): COc1cc(N2CCCNCC2)cnc1Cl
InChIKey: GAGCCMIPRTXYNT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 241.72, ALogP 1.54, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): Oc1cncc(N2CCCNCC2)c1
InChIKey: MJRZXRNJFQLHHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 193.25, ALogP 0.59, HBA 4, HBD 2, PSA 48.39, QED 0.68
Compound (SMILES): C1=C(c2cccnc2)CC2CCCC1N2
InChIKey: VUROYLWVIMGNBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 200.29, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): COCCOc1cncc(N2CCCNCC2)c1
InChIKey: SIPSUTQRUBWRRD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 251.33, ALogP 0.91, HBA 5, HBD 1, PSA 46.62, QED 0.79
Compound (SMILES): N[C@@H](CS)CNc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: SFLNPNDXGQBNLC-CQSZACIVSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.4, ALogP 2.72, HBA 4, HBD 4, PSA 75.35, QED 0.62
Compound (SMILES): C[N+](C)(C)Cc1ccc(Cl)nc1
InChIKey: SEFRABKAWMPHKD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 185.68, ALogP 1.94, HBA 1, HBD 0, PSA 12.89, QED 0.51
Compound (SMILES): N[C@@H](CS)CNCc1cccc(-c2cccc(C(=O)O)c2)c1
InChIKey: JWMKVBCWBYQMRM-MRXNPFEDSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 316.43, ALogP 2.4, HBA 4, HBD 4, PSA 75.35, QED 0.59
Compound (SMILES): CCOc1cc(N2CCCNCC2)cnc1Br
InChIKey: UGNNTIXQGYYUAP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 300.2, ALogP 2.04, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): Brc1ccc(N2CCCNCC2)cn1
InChIKey: JRNYLCIPPWHNEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 256.15, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): SC1=NCCN1Cc1ccc(Cl)nc1
InChIKey: DWYRXIWSNZMDQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 227.72, ALogP 1.84, HBA 3, HBD 1, PSA 28.49, QED 0.62
Compound (SMILES): NC1=NCCO1
InChIKey: YAXGBZDYGZBRBQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 86.09, ALogP -0.67, HBA 3, HBD 1, PSA 47.61, QED 0.42
Compound (SMILES): NC1=NCCN1Cc1cccnc1
InChIKey: ZCDGHEWSWOTSGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 176.22, ALogP 0.21, HBA 4, HBD 1, PSA 54.51, QED 0.7
Compound (SMILES): C=COc1cncc(N2CCCNCC2)c1
InChIKey: DWHQCXVYIKBENZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 219.29, ALogP 1.4, HBA 4, HBD 1, PSA 37.39, QED 0.78
Compound (SMILES): Nc1nc(CC(=O)O)cs1
InChIKey: DYCLHZPOADTVKK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 158.18, ALogP 0.35, HBA 4, HBD 2, PSA 76.21, QED 0.65
Compound (SMILES): COc1cc(N2CCCNCC2)cnc1Cl
InChIKey: GAGCCMIPRTXYNT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 241.72, ALogP 1.54, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): CCOc1cc(N2CCCNCC2)cnc1Br
InChIKey: UGNNTIXQGYYUAP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 300.2, ALogP 2.04, HBA 4, HBD 1, PSA 37.39, QED 0.87
Compound (SMILES): Brc1ccc(N2CCCNCC2)cn1
InChIKey: JRNYLCIPPWHNEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as intracellular calcium level by FLIPR assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 256.15, ALogP 1.64, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR by liquid scintillation counting
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1cncc(N2CCCNCC2)c1
InChIKey: JBOVXXZNZSULJJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting
Measurement: Ki = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 177.25, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): Nc1nc(N)c(N=O)c(OCc2ccccc2)n1
InChIKey: MBQPVHNJEDDVCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 245.24, ALogP 1.62, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CC=CCC2)n1
InChIKey: NKGXQWJEWPRLRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.27, ALogP 1.77, HBA 7, HBD 2, PSA 116.48, QED 0.62
Compound (SMILES): CC(C)CCOc1nc(N)nc(N)c1N=O
InChIKey: LCEKNRUNVMCCCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 225.25, ALogP 1.46, HBA 7, HBD 2, PSA 116.48, QED 0.73
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): [O-][n+]1nc2c(-c3ccsc3)cnn2c2cc(Cl)ccc21
InChIKey: IQTXCNFLPRCWSR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]Ro-151788 from rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 302.75, ALogP 2.9, HBA 5, HBD 0, PSA 57.13, QED 0.4
Compound (SMILES): Nc1nc(N)c(N=O)c(OC[C@@H]2NCCC2=O)n1
InChIKey: NTRRFGQCVRZYJH-BYPYZUCNSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 252.23, ALogP -0.65, HBA 9, HBD 3, PSA 145.58, QED 0.6