lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(Cc1ccc2ccccc2c1)C(=O)N[C@H]1CCCC[C@H]1C(=O)N[C@@H](C=O)CCCN=C(N)N
InChIKey: SBWRJWPVMXNQFR-KEUGWDJXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for the inhibition of thrombin using the synthetic substrate chromozym TH
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.64, ALogP 1.38, HBA 5, HBD 5, PSA 151.7, QED 0.13
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(C(=O)O)(C(=O)O)O3)c2nc(-c3ccco3)nn12
InChIKey: XAJRAZXSOMHMEV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells; ranges from 9038-9773
Measurement: Ki = 9399 nM (pChEMBL 5.03000020980835)
Descriptors: MW 491.42, ALogP 1.59, HBA 12, HBD 3, PSA 193.12, QED 0.28
Compound (SMILES): C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12
InChIKey: NJSMWLQOCQIOPE-OCHFTUDZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 398.47, ALogP 1.76, HBA 8, HBD 4, PSA 97.56, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N/N=C/C(Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: ZXJNTMWTKAJDGW-DSYSVQGGSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibition of chymotrypsin-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 380.45, ALogP 1.65, HBA 4, HBD 3, PSA 99.66, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N/N=C/CNC(=O)c1ccccc1
InChIKey: BIRIHHNVCDUDTB-JSJZUPIVSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papain-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.32, ALogP 0.04, HBA 4, HBD 3, PSA 99.66, QED 0.51
Compound (SMILES): CN(CCF)Cc1ccccc1Sc1ccc(I)cc1N
InChIKey: GJOZXTQPKPBRAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 416.3, ALogP 4.43, HBA 3, HBD 1, PSA 29.26, QED 0.56
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(/C=C/I)cc1N
InChIKey: JAURUKPBSNINJP-MDZDMXLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.32, ALogP 4.89, HBA 3, HBD 1, PSA 29.26, QED 0.56
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(C(=O)[O-])(C(=O)[O-])O3)c2nc(-c3ccco3)nn12.[Na+].[Na+]
InChIKey: VAVPESRAQRWHGS-UHFFFAOYSA-L
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX binding at human Adenosine A1 receptor expressed in CHO cells; ranges from 9257-9817
Measurement: Ki = 9533 nM (pChEMBL 5.019999980926514)
Descriptors: MW 491.42, ALogP 1.59, HBA 12, HBD 3, PSA 193.12, QED 0.28
Compound (SMILES): CCCCCCCC[C@H](SCCCCCC)C(=O)Nc1c(SC)ccc2ncccc12
InChIKey: AIEKUIKBYWMJMS-DEOSSOPVSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro potency was determined using Acyl coenzyme A:cholesterol acyltransferase in liver microsomes from rats
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 460.75, ALogP 8.33, HBA 4, HBD 1, PSA 41.99, QED 0.2
Compound (SMILES): O=C(N/N=C/C(Cc1ccccc1)NC(=O)c1ccccc1)c1cccnc1
InChIKey: BZYIWHFOOBBIBI-LFVJCYFKSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibition of chymotrypsin-catalyzed hydrolysis of BzArg p-nitroanilide by compound at pH 5
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 372.43, ALogP 2.84, HBA 4, HBD 2, PSA 83.45, QED 0.49
Compound (SMILES): N#Cc1cc2cc(OCc3cccc(C4(O)CC5COC(C4)O5)n3)ccc2c(-c2ccoc2)n1
InChIKey: JAIMXAAMRWOSGM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was evaluated for in vitro inhibition of recombinant human 5-lipoxygenase (5-LO)
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 455.47, ALogP 4.06, HBA 8, HBD 1, PSA 110.63, QED 0.48
Compound (SMILES): OC1(c2cccc(COc3ccc4c(-c5ccoc5)cncc4c3)n2)CC2COC(C1)O2
InChIKey: PWOBQFFALARCEM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was evaluated for in vitro inhibition of recombinant human 5-lipoxygenase (5-LO)
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 430.46, ALogP 4.19, HBA 7, HBD 1, PSA 86.84, QED 0.51
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc(C4(O)CC5COC(C4)O5)c3)cc2n1
InChIKey: GZOVJNIKHQXVIU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was evaluated for in vitro inhibition of recombinant human 5-lipoxygenase (5-LO)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.47, ALogP 4.81, HBA 7, HBD 1, PSA 97.74, QED 0.45
Compound (SMILES): CNCc1ccccc1Sc1ccc(Br)cc1N
InChIKey: OEYJOGIFUAIGJM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transporter (SERT) of rat cortical membrane
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 323.26, ALogP 3.9, HBA 3, HBD 2, PSA 38.05, QED 0.84
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1N
InChIKey: KPKLDBBNSFWOFA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro inhibition of [3H]citalopram binding to human serotonin transporter expressed in human HEK293 cells
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 384.29, ALogP 4.09, HBA 3, HBD 1, PSA 29.26, QED 0.64
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: RRONHWAVOYADJL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 299.33, ALogP 2.61, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1Cc1ccccc1
InChIKey: YWKFVICYLBEIJR-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 411.31
Compound (SMILES): CC1c2cc(OC(=O)N(C)C)ccc2NC1[n+]1cccc(C(N)=O)c1.[Br-]
InChIKey: DUHLPIWBUWDPNP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against acetylcholinesterase as a prodrug was demonstarted
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.39, ALogP 1.86, HBA 4, HBD 2, PSA 88.54, QED 0.83
Compound (SMILES): COc1cc2nc3occc3c(OC)c2cc1OC
InChIKey: JBRXRVFXQIKPEA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Blockade of peak steady-state K+ currents of voltage-gated potassium channel subunit Kv1.3 in mouse fibroblasts L929 at 50 uM
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 259.26, ALogP 3.01, HBA 5, HBD 0, PSA 53.72, QED 0.72
Compound (SMILES): N#Cc1cc(-c2ccoc2)c2ccc(CSc3cc(F)cc(C4(O)CC5COC(C4)O5)c3)cc2n1
InChIKey: FXSPILWMRXGSEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Compound was evaluated for in vitro inhibition of recombinant human 5-lipoxygenase (5-LO)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 488.54, ALogP 5.52, HBA 7, HBD 1, PSA 88.51, QED 0.37
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(CO)c(C)n1
InChIKey: OPYWNKJNNIRHJT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 387.44, ALogP 3.62, HBA 6, HBD 2, PSA 96.81, QED 0.52
Compound (SMILES): CCCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c(C)n1
InChIKey: MUSXBIJEYLWDHR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.51, ALogP 4.56, HBA 7, HBD 1, PSA 102.88, QED 0.4
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c(C)n1
InChIKey: OFWJFZFMDUHKNG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.48, ALogP 4.17, HBA 7, HBD 1, PSA 102.88, QED 0.44
Compound (SMILES): O=c1n(CCCC2CCCC2)nnn1-c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: GCRTUWDFTYDUFB-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against the cloned human Beta-3 adrenergic receptor was measured by its by its ability to stimulate adenylyl cyclase
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 591.74, ALogP 3.46, HBA 10, HBD 3, PSA 144.03, QED 0.19
Compound (SMILES): CCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: IRCYGJPCVBVIGB-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 563.72, ALogP 4.28, HBA 8, HBD 3, PSA 118.25, QED 0.19
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C)c(C)n1
InChIKey: BOLGXKCIKRIVNY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.44, ALogP 4.43, HBA 5, HBD 1, PSA 76.58, QED 0.56
Compound (SMILES): COc1c2ccccc2nc2occc12
InChIKey: WIONIXOBNMDJFJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 199.21, ALogP 2.99, HBA 3, HBD 0, PSA 35.26, QED 0.6
Compound (SMILES): COc1cccc(Oc2cc(Cn3ccnc3)ccc2C#N)c1OC
InChIKey: KISBCVMWQAXCRV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Displacement of radiolabeled FTI from Farnesyltransferase in cultured v-Ha-ras-transformed RAT1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 335.36, ALogP 3.61, HBA 6, HBD 0, PSA 69.3, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N(C)[C@H]2CCCC[C@@]23CCCN3C)cc1
InChIKey: SVDFQOGPLWODAK-PKOBYXMFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against opioid receptor mu of guinea pig brain using [3H]DAGO radioligand
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 300.45, ALogP 3.47, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): S=P(N1CC1)(N1CC1)N1CC1
InChIKey: FOCVUCIESVLUNU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 189.22, ALogP 0.16, HBA 1, HBD 0, PSA 9.03, QED 0.46
Compound (SMILES): CCc1nc(C)cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OC
InChIKey: FGBBLBGTKRTNKK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.48, ALogP 4.17, HBA 7, HBD 1, PSA 102.88, QED 0.44
Compound (SMILES): COC(=O)c1c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc(C)nc1C
InChIKey: PHTZSKZKEGZCHJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.45, ALogP 3.91, HBA 7, HBD 1, PSA 102.88, QED 0.48
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(C)=O)c(C)n1
InChIKey: BBCQDKOVDIEREV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.48, ALogP 4.58, HBA 6, HBD 1, PSA 93.65, QED 0.45
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)OC)c(CC)n1
InChIKey: MWRVYNFBHCKLNO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.51, ALogP 4.42, HBA 7, HBD 1, PSA 102.88, QED 0.4
Compound (SMILES): Cn1c2c(c(=O)c3ccccc31)CCC(C)(C)O2
InChIKey: ZMHAAVLGKGXDBY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 243.31, ALogP 2.64, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c1c(c(=O)n2C)C=CC(C)(C)O1
InChIKey: FRRGFNDZOQHMGT-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Blockade of peak steady-state K+ currents of voltage-gated potassium channel subunit Kv1.3 in mouse fibroblasts L929 at 50 uM
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 2.73, HBA 4, HBD 0, PSA 40.46, QED 0.8
Compound (SMILES): COc1ccc2c(c1)c1oc(C(C)C)cc1c(=O)n2C
InChIKey: KKSBQMVEMOFIRR-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Mus musculus
UniProt: P16390
Assay: Blockade of peak steady-state K+ currents of voltage-gated potassium channel subunit Kv1.3 in mouse fibroblasts L929 at 50 uM
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.32, ALogP 3.42, HBA 4, HBD 0, PSA 44.37, QED 0.72
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)C(=O)C(=O)Nc1ccc(Oc2ccc(N)cc2)cc1)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: BVMWUOUQNBEUQC-PMERELPUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 664.79, ALogP 4.98, HBA 9, HBD 4, PSA 180.64, QED 0.08
Compound (SMILES): CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIKey: YMTINGFKWWXKFG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro effective concentration for agonist activity on human Peroxisome proliferator activated receptor alpha-Gal4 chimeric receptor in transfected KRP-297 cells
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 360.84, ALogP 4.68, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)CCC2
InChIKey: BNXAXVJFBCFNDN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.48, ALogP 4.56, HBA 5, HBD 1, PSA 76.58, QED 0.52
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(Cc2ccccc2)c(C)n1
InChIKey: WQPUSSFOHANZLH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.54, ALogP 5.72, HBA 5, HBD 1, PSA 76.58, QED 0.35
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)c2ccccc2)c(C)n1
InChIKey: JFEPGTOTZOFEHZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.55, ALogP 5.61, HBA 6, HBD 1, PSA 93.65, QED 0.29
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: VSRNINGYFSXXGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 592.79, ALogP 6.16, HBA 4, HBD 6, PSA 141.82, QED 0.1
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: COSYVLIRDFEWDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor subtype
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 564.73, ALogP 5.38, HBA 4, HBD 6, PSA 141.82, QED 0.14
Compound (SMILES): CCC(=O)C1C(c2ccc(-c3ccccc3)cc2)CC2CCC1N2C
InChIKey: LRNCQOVFCDKBFQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 333.48, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=C(N[C@@H]1C(=O)N(c2ccccc2)C[C@@H]1C(=O)O)c1cc2ccccc2[nH]1
InChIKey: UAKPKMPDGGVRLK-YOEHRIQHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 363.37, ALogP 2.01, HBA 3, HBD 3, PSA 102.5, QED 0.66
Compound (SMILES): O=C(O)[C@H]1CN(c2ccccc2)C(=O)[C@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZZPDKEDNBQOVJX-OALUTQOASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 410.45, ALogP 2.23, HBA 4, HBD 2, PSA 103.78, QED 0.67
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)O)c(C)n1
InChIKey: VJGPDUGNMPZEEE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 401.43, ALogP 3.82, HBA 6, HBD 2, PSA 113.88, QED 0.5
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C(=O)c2ccccc2)c(C)n1
InChIKey: DFTSRMZKJQYQHV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.53, ALogP 5.36, HBA 6, HBD 1, PSA 93.65, QED 0.33
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2c(n1)CCCCC2
InChIKey: QEPKKBADCQMSFB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 425.54, ALogP 5.34, HBA 5, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(-c2ccncc2)c(C)n1
InChIKey: NEOQAUFUNSIZIU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 434.5, ALogP 5.19, HBA 6, HBD 1, PSA 89.47, QED 0.4
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C=O)c(C)n1
InChIKey: YKXWSALUAAWVHP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.43, ALogP 3.94, HBA 6, HBD 1, PSA 93.65, QED 0.51
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(-c2ccccc2)c(C)n1
InChIKey: NZPOOSCEGSJCJK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 433.52, ALogP 5.79, HBA 5, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): CCCc1nc(C)cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)OC
InChIKey: QYIWQDZBBVGRJX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 443.51, ALogP 4.56, HBA 7, HBD 1, PSA 102.88, QED 0.4
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1Sc1ccccc1C#N
InChIKey: VBHWNWYMGWXRLJ-FQEVSTJZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 454.36
Compound (SMILES): O=C(N[C@H]1C(=O)N(c2ccccc2)C[C@@H]1C(=O)O)c1ccc2ccccc2c1
InChIKey: BDVFAVBKAXMDIW-RBUKOAKNSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.4, ALogP 2.69, HBA 3, HBD 2, PSA 86.71, QED 0.74
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(I)c(C)n1
InChIKey: GJZOSMHVDZVSHB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 483.31, ALogP 4.73, HBA 5, HBD 1, PSA 76.58, QED 0.42
Compound (SMILES): CC(=O)c1c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc(C)nc1C
InChIKey: LHXAGPCKQWWRNE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: Inhibition of [125I]angiotensin binding to a guinea pig adrenal membrane preparation which corresponds to Angiotensin II receptor, type 1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.45, ALogP 4.33, HBA 6, HBD 1, PSA 93.65, QED 0.49
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)c1ccccc1S(=O)(=O)c1ccccc1
InChIKey: DFRQVGQPOYXQMJ-IBGZPJMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity for human thrombin
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 461.35
Compound (SMILES): O=C(N[C@@H]1C(=O)N(Cc2ccccc2)C[C@@H]1C(=O)O)c1ccc2ccccc2c1
InChIKey: YRXLYNBBOAEXLY-PMACEKPBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]CCK-OP radioligand from Cholecystokinin type A receptor in rat pancreatic acinar membrane binding assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.42, ALogP 2.68, HBA 3, HBD 2, PSA 86.71, QED 0.7
Compound (SMILES): COc1ccc(C(=O)O)cc1
InChIKey: ZEYHEAKUIGZSGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 152.15, ALogP 1.39, HBA 2, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1
InChIKey: ATQMRMGXINTJHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.63, ALogP 5.58, HBA 6, HBD 0, PSA 71.7, QED 0.35
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccc(CN5CCN(C)CC5)o4)nc23)nn1C
InChIKey: BOMFNSUAEWGFHP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 413.51, ALogP 1.32, HBA 11, HBD 1, PSA 106.54, QED 0.5
Compound (SMILES): CC[C@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1
InChIKey: UZVACIIIMHBSTR-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.45, ALogP 3.68, HBA 6, HBD 0, PSA 66.76, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(C3CCCCC3)n2C)n(C)c1=O
InChIKey: HJRNYGSEKWPIMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6 -(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat fat cell membrane
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.34, ALogP 1.02, HBA 6, HBD 0, PSA 61.82, QED 0.78
Compound (SMILES): CC[C@@](OC)(C(=O)OC)c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1
InChIKey: UZVACIIIMHBSTR-QHCPKHFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 413.45, ALogP 3.68, HBA 6, HBD 0, PSA 66.76, QED 0.55
Compound (SMILES): Nc1cccc(B(O)O)c1
InChIKey: JMZFEHDNIAQMNB-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL M222S-mutated enzyme from Bacillus lentus
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 136.95
Compound (SMILES): OB(O)c1ccccc1
InChIKey: HXITXNWTGFUOAU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition constant against human carbonic anhydrase isozyme hCA IV
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 121.93
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(N3CCN(C)CC3)c2)ccc1Br
InChIKey: YIAGDFIUSUHRTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.31, ALogP 3.76, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1Cc1c[nH]c2ccc(F)cc12
InChIKey: PNFOVVVKYYFTMQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.42, ALogP 4.85, HBA 2, HBD 2, PSA 57.25, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1OCCN(C)C
InChIKey: JRNUKVFYILMMLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 486.57, ALogP 5.22, HBA 7, HBD 1, PSA 89.72, QED 0.35
Compound (SMILES): CN1CCN=C1c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
InChIKey: IRMIUWHWCBCSNB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity for human Coagulation factor X
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.9, ALogP 5.78, HBA 5, HBD 1, PSA 62.52, QED 0.35
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZVWYSDIQMZGYAI-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 602.67, ALogP -3.55, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): CN1C(=O)/C(=C/c2ccsc2)N=C(c2ccccc2)c2ccccc21
InChIKey: BLZAGSMIZITJHD-AQTBWJFISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of binding of [125I]gastrin to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 4.6, HBA 3, HBD 0, PSA 32.67, QED 0.63
Compound (SMILES): CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-]
InChIKey: HOZOZZFCZRXYEK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat heart was determined using [3H]pirenzepine
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.47, ALogP 2.23, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2nc[nH]c21
InChIKey: SIQPXVQCUCHWDI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 194.19, ALogP -0.18, HBA 4, HBD 2, PSA 83.54, QED 0.7
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: JUJQGTXZIQGMJE-FYWRMAATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): OB(O)CCc1ccc(Cl)cc1
InChIKey: GUFRQVYTEHUFBF-UHFFFAOYSA-N
Target: Subtilisin Carlsberg (SINGLE PROTEIN), Bacillus licheniformis
UniProt: P00780
Assay: Competitive inhibition of Subtilisin Carlsberg enzyme from Bacillus lentus
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 184.43
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1CCCN(C)C
InChIKey: IDZNHGXBYKUAJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 484.6, ALogP 5.78, HBA 6, HBD 1, PSA 80.49, QED 0.32
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: CCJCVFDNMOHXKD-FYWRMAATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 41686.94 nM (pChEMBL 4.380000114440918)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CN(C)CCOC(=O)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: JOXSTTNEVMTGKF-DTQAZKPQSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 320.39, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: TYZROVQLWOKYKF-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Reversible inhibition of human MAO-A
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 337.35, ALogP 1.12, HBA 5, HBD 1, PSA 71.11, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4cc5c(c(OCCN(C)C)c4)OCC5)cc3)c(C)c2)no1
InChIKey: UPTIAAUBTFAGBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.58, ALogP 5.15, HBA 7, HBD 1, PSA 89.72, QED 0.36
Compound (SMILES): Cc1nc(-c2ccc(-c3ccc(C(=O)Nc4ccc5c(c4)N(CCN(C)C)CCO5)cc3)c(C)c2)no1
InChIKey: CLSGNFLCVLTDRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
InChIKey: MGMRIOLWEROPJY-FPACPZPDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.6, ALogP 3.14, HBA 7, HBD 3, PSA 116.56, QED 0.37
Compound (SMILES): C[N+]12CCC(CC1)[C@@H](OC(=O)[C@](O)(c1ccccc1)C1CCCCC1)C2.[I-]
InChIKey: PJUALTWRJIYAHC-LPOVJKNVSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards rat Muscarinic acetylcholine receptor M2 was determined
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 358.5, ALogP 3.24, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): NC1(C(=O)O)CC1CP(=O)(O)O
InChIKey: RACNCOSUCJNQDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Effective concentration which exhibit agonistic activity at metabotropic glutamate 4 receptor stably expressed in AV12 cells
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 195.11, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): C[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCCC2)CC1.[I-]
InChIKey: LVBIAEARUYKZRD-BOXHHOBZSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards rat Muscarinic acetylcholine receptor M2 was determined
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 346.49, ALogP 3.24, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIKey: RUQBAFIWHCWACH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 298.31, ALogP 1.28, HBA 9, HBD 2, PSA 112.09, QED 0.59
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(CN4CCOCC4)o3)nn12
InChIKey: GYPRVBBSXWSJFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 2.39, HBA 10, HBD 1, PSA 112.53, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIKey: HOOSGZJRQIVJSZ-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.45, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: BUPXLNFYXPSBGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.5, ALogP 3.18, HBA 10, HBD 1, PSA 112.37, QED 0.39
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccccn2)c2ccccc21
InChIKey: VDRDKKLNMTZAMF-GHRIWEEISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): O=C(OC1CN2CCC1CC2)C1=C/C(=C\c2ccncc2)c2ccccc21
InChIKey: USQJGTQEUASCDF-QGOAFFKASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 358.44, ALogP 3.66, HBA 4, HBD 0, PSA 42.43, QED 0.79
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12
InChIKey: DMJNNHOOLUXYBV-PQTSNVLCSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.47, ALogP -0.31, HBA 6, HBD 3, PSA 110.18, QED 0.56
Compound (SMILES): CCNc1c2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)nn1C
InChIKey: HVOOLKXFKGSNFT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 447.46, ALogP 3.36, HBA 10, HBD 3, PSA 136.43, QED 0.36
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(OCC(=O)O)cc3)nn12
InChIKey: GWKPSJVVEIUIBY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.44, ALogP 2.43, HBA 9, HBD 2, PSA 133.45, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccccc3)nn12
InChIKey: VVMOQQWICVMRIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.41, ALogP 2.97, HBA 7, HBD 1, PSA 86.92, QED 0.54
Compound (SMILES): O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
InChIKey: PHLBKPHSAVXXEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 371.87, ALogP 2.36, HBA 6, HBD 0, PSA 45.78, QED 0.69
Compound (SMILES): COc1ccc(Nc2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)cc1
InChIKey: YSARQOUDKLYUTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 376.38, ALogP 2.61, HBA 10, HBD 2, PSA 121.32, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)c(N4CCN(C)CC4)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: HVXDWPXMPDWBAE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 502.54, ALogP 2.68, HBA 11, HBD 2, PSA 130.88, QED 0.37
Compound (SMILES): CSc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1CCCc1ccccc1
InChIKey: UKNAWBIMMPPIBW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.49, ALogP 3.67, HBA 9, HBD 1, PSA 100.06, QED 0.43
Compound (SMILES): CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIKey: NNYBQONXHNTVIJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 287.36, ALogP 3.38, HBA 2, HBD 2, PSA 62.32, QED 0.91
Compound (SMILES): CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC2
InChIKey: RPMGDSWCTGGBNZ-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 407, ALogP 5.22, HBA 3, HBD 1, PSA 41.57, QED 0.51
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Cl)cc2c1OCCN2C
InChIKey: BKZJUXQQYKNDDO-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.85, ALogP 2.38, HBA 4, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for Muscarinic acetylcholine receptor M1 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1
InChIKey: NBQKINXMPLXUET-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 481.51, ALogP 4.63, HBA 7, HBD 2, PSA 123, QED 0.29
Compound (SMILES): Nc1nc2c(cnn2CCc2ccccc2)c2nc(-c3ccc(O)cc3)nn12
InChIKey: NVZPXCAHWZJVHG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.4, ALogP 2.67, HBA 8, HBD 2, PSA 107.15, QED 0.5
Compound (SMILES): CCOc1ccccc1-c1nc2c3cnn(CCc4ccccc4)c3nc(N)n2n1
InChIKey: XYZIYVQZMNJYBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.46, ALogP 3.36, HBA 8, HBD 1, PSA 96.15, QED 0.47
Compound (SMILES): NC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: DQMALWRRERBILB-UHFFFAOYSA-N
Target: Modulator of drug activity A (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: Q8X6S1
Assay: Cytotoxicity in T79-A3 (NR-positive) cell lines
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 351.15, ALogP 1.89, HBA 6, HBD 1, PSA 132.61, QED 0.43
Compound (SMILES): CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1
InChIKey: VRBKIVRKKCLPHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 470.02, ALogP 3.55, HBA 7, HBD 0, PSA 55.53, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(-c2nc3c4cnn(CCc5ccccc5)c4nc(N)n3n2)cc1
InChIKey: QXUUJXYXTIKCSF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 457.49, ALogP 2.91, HBA 10, HBD 1, PSA 122.45, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)c(SC)c3c3nc(-c4ccco4)nn23)cc1
InChIKey: GJFVCSIWUJNFMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]- SCH-58261 binding at human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 450.48, ALogP 3.65, HBA 10, HBD 2, PSA 124.4, QED 0.39
Compound (SMILES): CCCCCCCCCN1CCC[C@@H]1CNC(=O)c1cc(Cl)cc2c1OCC(=O)N2C
InChIKey: YZVZOJQCZLMJMC-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]-8-OH-DPAT from serotonergic 5-hydroxytryptamine 1A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 450.02, ALogP 4.64, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): CN(C)CCNC(=O)C1=C/C(=C\c2cccnc2)c2ccccc21
InChIKey: HHAOUXZZQFSSJV-FOWTUZBSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for Muscarinic acetylcholine receptor M2 expressed in CHO cells by [3H]NMS displacement.
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 319.41, ALogP 2.7, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: URCPIVZAKGXXGX-LFENUTDDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1712.9