lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WODATDPNMUWSHD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 355.44, ALogP 0.44, HBA 5, HBD 3, PSA 132.35, QED 0.65
Compound (SMILES): Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HHCXOFYGBAPOJR-UHFFFAOYSA-N
Target: Astrosclerin-3 (SINGLE PROTEIN), Astrosclera willeyana
UniProt: A6YCJ1
Assay: Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Escherichia coli after 15 mins preincubation by stopped flow CO2 hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 341.41, ALogP 0.39, HBA 5, HBD 3, PSA 132.35, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: BDLSLORLEPSOGW-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 cells by stopped-flow CO2 assay
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 335.39, ALogP -0.43, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: UCAGLBKTLXCODC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory concentration against human cystolic isozyme II of Carbonic anhydrase
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 201.2, ALogP 0.03, HBA 3, HBD 2, PSA 97.46, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCO)cc1
InChIKey: RYKHXKKLCRPAJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 201.25, ALogP -0.13, HBA 3, HBD 2, PSA 80.39, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CO)cc1
InChIKey: UULCVOIRJRJPQS-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 187.22, ALogP -0.17, HBA 3, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CN(N=O)c1cc(O)ccc1O
InChIKey: HCJOLYFWJWJPTJ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 168.15, ALogP 1.22, HBA 4, HBD 2, PSA 73.13, QED 0.4
Compound (SMILES): Nc1ccccc1S(N)(=O)=O
InChIKey: YAZSBRQTAHVVGE-UHFFFAOYSA-N
Target: Alpha carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: B5SU02
Assay: Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 cells by stopped-flow CO2 assay
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): Nc1nnc(S(N)(=O)=O)s1
InChIKey: VGMVBPQOACUDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53615
Assay: Inhibition of Saccharomyces cerevisiae recombinant CA expressed in Escherichia coli by stopped-flow CO2 hydrase assay
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 180.21, ALogP -1.23, HBA 6, HBD 2, PSA 111.96, QED 0.56
Compound (SMILES): CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIKey: GDLIGKIOYRNHDA-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 = 18999.8 nM (pChEMBL 4.71999979019165)
Descriptors: MW 314.86, ALogP 4.53, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COC(=O)C1=CCCN(C)C1
InChIKey: HJJPJSXJAXAIPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Contraction of guinea pig ileum by muscarinic AChR activation, which could be inhibited by application of atropine
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 155.2, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
InChIKey: GJQPMPFPNINLKP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.16, ALogP 0.29, HBA 4, HBD 2, PSA 120.32, QED 0.82
Compound (SMILES): CCOc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: OUZWUKMCLIBBOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 82.28, QED 0.9
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: KQEVQYJWCZRLTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 251.1, ALogP 0.68, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: HVFBADWBKHAPKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ9
Assay: Inhibition of full length Mycobacterium tuberculosis H37Rv recombinant carbonic anhydrase 2 encoded by RV3588c by stopped flow CO2 hydration assay
Measurement: Ki = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 190.2, ALogP 0.06, HBA 3, HBD 2, PSA 86.18, QED 0.61
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-VTZDEGQISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus helicase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
InChIKey: FLOSMHQXBMRNHR-QPJJXVBHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.28, ALogP -1.42, HBA 6, HBD 1, PSA 107.41, QED 0.64
Compound (SMILES): CC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: BZKPWHYZMXOIDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 222.25, ALogP -0.86, HBA 6, HBD 2, PSA 115.04, QED 0.63
Compound (SMILES): Nc1cc(C(F)(F)F)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: KRVABEGPNKGLOT-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.29, ALogP -0.42, HBA 5, HBD 3, PSA 146.34, QED 0.63
Compound (SMILES): NCc1ccc(S(N)(=O)=O)cc1
InChIKey: TYMRLRRVMHJFTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VB
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 186.24, ALogP -0.21, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: LFIOFZKZCDMGFG-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of recombinant full length Candida glabrata NCE103 expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 206.65, ALogP 0.57, HBA 3, HBD 2, PSA 86.18, QED 0.66
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDDDEECHVMSUSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibitory activity against human recombinant mitochondrial isozyme CA VA
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): N=C(N)N/N=C/c1c(Cl)cccc1Cl
InChIKey: WDZVGELJXXEGPV-YIXHJXPBSA-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 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole substrate by LC-MS/MS method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-QZQOTICOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)O
InChIKey: BSYNRYMUTXBXSQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.16, ALogP 1.31, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZEWQUBUPAILYHI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Inhibition of human recombinant CYP2J2 assessed as reduction in astemizole O-demethylation by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: QQBDLJCYGRGAKP-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.24, ALogP 2.91, HBA 6, HBD 4, PSA 139.78, QED 0.64
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human wild-type opioid-delta 1 receptor expressed in CHO-K1 cells assessed as DPDPE-induced cAMP by HTRF assay
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: DURULFYMVIFBIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 1.38, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
InChIKey: YZFWTZACSRHJQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine)
Measurement: IC50 = 29193 nM (pChEMBL 4.539999961853027)
Descriptors: MW 333.45, ALogP 3.93, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JGSARLDLIJGVTE-MBNYWOFBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIKey: WVPSKSLAZQPAKQ-CDMJZVDBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): CN/C(=N\CCSCc1nc[nH]c1C)NC#N
InChIKey: AQIXAKUUQRKLND-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 252.35, ALogP 0.6, HBA 4, HBD 3, PSA 88.89, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1
InChIKey: KTDZCOWXCWUPEO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 314.36, ALogP 2.68, HBA 5, HBD 1, PSA 98.54, QED 0.67
Compound (SMILES): COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: XUBOMFCQGDBHNK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.4, ALogP 1.98, HBA 6, HBD 2, PSA 83.8, QED 0.85
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QGJZLNKBHJESQX-FZFNOLFKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta lyase activity by deoxyribose phosphate excision assay
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 456.71, ALogP 7.09, HBA 2, HBD 2, PSA 57.53, QED 0.44
Compound (SMILES): CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
InChIKey: SGUAFYQXFOLMHL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 328.41, ALogP 2.14, HBA 4, HBD 4, PSA 95.58, QED 0.6
Compound (SMILES): COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIKey: FABPRXSRWADJSP-MEDUHNTESA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Compound was evaluated for inhibition of human SCN5A in an in vitro cell-based assay measured by IonWorks automated patch clamp
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.44, ALogP 2.37, HBA 6, HBD 2, PSA 83.8, QED 0.82
Compound (SMILES): CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN
InChIKey: ZRCVYEYHRGVLOC-HYARGMPZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.39, ALogP 0.97, HBA 8, HBD 2, PSA 123.04, QED 0.73
Compound (SMILES): COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: VJXSSYDSOJBUAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition Dihydrohydrofolate reductase(DHFR) of rat liver
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2
InChIKey: HRWCVUIFMSZDJS-SZMVWBNQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.63, ALogP 2.39, HBA 7, HBD 2, PSA 95.94, QED 0.54
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1
InChIKey: JWZZKOKVBUJMES-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Cc1[nH]c2ccc(O)cc2c1CCN
InChIKey: WYWNEDARFVJQSG-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 3, PSA 62.04, QED 0.67
Compound (SMILES): O=C1NC(=O)[C@@]2(CCOc3ccc(F)cc32)N1
InChIKey: LXANPKRCLVQAOG-NSHDSACASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of aldose reductase from pig lenses
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 236.2, ALogP 0.64, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
InChIKey: JZUFKLXOESDKRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards human CHRM5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.75, ALogP -0.35, HBA 5, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
InChIKey: ZZUFCTLCJUWOSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity towards human CHRM5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.75, ALogP 1.89, HBA 5, HBD 3, PSA 122.63, QED 0.77
Compound (SMILES): O=C1CCCN1CC#CCN1CCCC1
InChIKey: RSDOPYMFZBJHRL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Muscarinic receptor M2 in rat heart using [3H]QNB (quinuclidinyl benzylate) radioligand as a M2 non-selective muscarinic receptor antagonist at a concentration of 0.12 nM
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 206.29, ALogP 0.71, HBA 2, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIKey: WKSAUQYGYAYLPV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.72, ALogP 2.52, HBA 4, HBD 2, PSA 77.82, QED 0.86
Compound (SMILES): COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F
InChIKey: LUBHDINQXIHVLS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.35, ALogP 3.56, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: JNMRHUJNCSQMMB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 1.53, HBA 5, HBD 2, PSA 85.08, QED 0.81
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: QPPBRPIAZZHUNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.31, ALogP 1.17, HBA 5, HBD 2, PSA 97.97, QED 0.81
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: SEEPANYCNGTZFQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1
InChIKey: IGYRPDIWSYGHMY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibitory activity was measured against rat lens aldose reductase in the presence of 1 uM compound with DL-glyceraldehyde as substrates
Measurement: IC50 = 35430 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.28, ALogP 1.4, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: XCGSFFUVFURLIX-VFGNJEKYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 581.67, ALogP 1.99, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCN)c2c1
InChIKey: JTEJPPKMYBDEMY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-YCNIQYBTSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Binding affinity against retinoic Acid X beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): NCCc1c[nH]c2ccc(O)cc12
InChIKey: QZAYGJVTTNCVMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293-EBNA cells after 120 mins
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 176.22, ALogP 1.37, HBA 2, HBD 3, PSA 62.04, QED 0.65
Compound (SMILES): CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: RTHCYVBBDHJXIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat cerebral cortex
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: ZSTKHSQDNIGFLM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor-2 transfected in CHO cell membranes after 120 mins
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha2C adrenergic receptor (unknown origin)
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 326.83, ALogP 3.54, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChIKey: JLKIGFTWXXRPMT-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.28, ALogP 1.37, HBA 5, HBD 2, PSA 98.22, QED 0.8
Compound (SMILES): CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: QMGUOJYZJKLOLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A-431 cells in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 3.64, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
InChIKey: QZUDBNBUXVUHMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CNCCC=C1c2ccccc2CCc2ccccc21
InChIKey: PHVGLTMQBUFIQQ-UHFFFAOYSA-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 263.38, ALogP 3.83, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
InChIKey: ASWVTGNCAZCNNR-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from Alpha3 Beta4 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase assessed as inhibition of pUC19 supercoiling after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration against alpha3-beta4 nicotinic acetylcholine receptor (nAChR) expressed in IMR32 cell 
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 28.25 nM (pChEMBL 7.550000190734863)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of human IMR32 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.04677 nM (pChEMBL 10.329999923706055)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA alpha1beta3alpha1-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase GyrA/GyrB
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase super-coiling activity using relaxed pNO1 DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha1-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed DNA as substrate incubated for 15 mins by ethidium bromide-based agarose gel electrophoresis
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
InChIKey: OFBIFZUFASYYRE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity to human GABAA alpha3beta2gamma2 expressed in thymidine kinase-deficient L cells
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 303.29, ALogP 1.77, HBA 5, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CNC1(C)C2CCC(C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK-tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium level by fluorescence plate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Binding affinity towards rat nicotinic acetylcholine receptor alpha2-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity for rat brain Nicotinic acetylcholine receptor alpha4-beta2 using [3H]S-(-)-nicotine
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: MYSWGUAQZAJSOK-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 74.57, QED 0.89
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3gamma2 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.75, ALogP 3.15, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Binding affinity to human Nicotinic acetylcholine receptor alpha-1-beta-gamma-delta expressed in HEK 293 cells using [3H]alpha-bungarotoxin
Measurement: Ki = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at alpha-3-beta-4 nAChR in KXalpha-3-beta-4R2 cells by rubidium efflux assay
Measurement: EC50 = 19830 nM (pChEMBL 4.699999809265137)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]nicotine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): C[N+](C)(C)CCOC(N)=O.[Cl-]
InChIKey: AIXAANGOTKPUOY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 147.2, ALogP -0.21, HBA 2, HBD 1, PSA 52.32, QED 0.56
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by FLIPR assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 143.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DSXXEELGXBCYNQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13/Cyclin K (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 200 mins by ADP-Glo luminescence assay
Measurement: IC50 = 206.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.56, ALogP 3.72, HBA 6, HBD 3, PSA 105.9, QED 0.18
Compound (SMILES): CN1CCC[C@H]1c1cccnc1
InChIKey: SNICXCGAKADSCV-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChIKey: AFSDNFLWKVMVRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human recombinant CDK2/CyclinA expressed in Sf9 cells using histone H1 as substrate after 80 mins by scintillation counting
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 302.19, ALogP 1.31, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): Clc1ccc(C2CC3CCC2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Inhibition of alpha4beta2 nicotinic acetylcholine receptor (unknown origin)
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72