lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2ncccn2)CC1
InChIKey: YNKFXGPBJSWKHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 383.45, ALogP 0.73, HBA 7, HBD 0, PSA 78.87, QED 0.41
Compound (SMILES): CN1[C@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-GKQVGWSZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1c2ncc(CCOc3ccc(CC(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: YSFAVCPHKVFXBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.51, ALogP 3.78, HBA 6, HBD 1, PSA 95.86, QED 0.59
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3)ccc2O1
InChIKey: FCBSMBVOWOVEBM-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.41, ALogP 4.64, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CN(C)c1ccc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3)N=C2c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YYFWMWSMLYGHCD-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of 4 nM progesterone-stimulated transactivation of MMTV-Luc reporter in CV-1 cells expressing PR-B
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 508.86, ALogP 5.91, HBA 4, HBD 0, PSA 52.98, QED 0.43
Compound (SMILES): Nc1ncnc2nc(-c3cccs3)c(Cc3cccc(Br)c3)cc12
InChIKey: UIERGJMSJNOJMO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 397.3, ALogP 4.69, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): CC(C)C(NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1
InChIKey: VYOKUVBOFVFIRJ-MZQXSQAVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 3055 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.44, ALogP 1.73, HBA 4, HBD 2, PSA 99.22, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: HLMWNBIZKQIDFC-BDYUSTAISA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Inhibition of hU-II-mediated [Ca2+]i mobilization in HEK293 cells expressing human recombinant Urotensin 2 receptor in FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 550.77, ALogP 4.77, HBA 6, HBD 2, PSA 73.91, QED 0.3
Compound (SMILES): Cc1ccc(F)cc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC[C@@H]2C(=O)NO)cc1
InChIKey: XQUSEXYSIGIEBX-VQIMIIECSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 438.48, ALogP 1.73, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: AMSSIFVGNFEEFU-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 450.41, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CC(C)(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: HPYIQQQHHIUWKI-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.53
Compound (SMILES): CN1[C@H](/C=C/c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: BCHCCPODJPHTTL-IMWRMMLDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 303.45, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1[C@@H](CCc2ccc3ccccc3c2)CCC[C@H]1CCc1ccc2ccccc2c1
InChIKey: XGQNKIJPKQPFJG-RNPORBBMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.6, ALogP 7.41, HBA 1, HBD 0, PSA 3.24, QED 0.32
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: LLFJCZNNBGYDOU-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 461.56, ALogP 1.83, HBA 5, HBD 1, PSA 100.78, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIKey: ZHQOLPARHMJYHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.48, ALogP 1.56, HBA 6, HBD 0, PSA 62.32, QED 0.54
Compound (SMILES): CCC[C@H](OCc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: DXAZLKAOWFRAEW-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.8, ALogP 4.78, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3cc2Cc2ccccc2)cc1
InChIKey: YLEOEWIGCWPIKB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.45, ALogP 3.93, HBA 5, HBD 1, PSA 67.93, QED 0.6
Compound (SMILES): N#Cc1ccc[n+](N2CCN(C(=O)C[C@H](N)C(=O)N3CCC[C@H]3C#N)CC2)c1
InChIKey: NIDVIGBTBOHQNL-IRXDYDNUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.45, ALogP -1.14, HBA 6, HBD 1, PSA 121.34, QED 0.66
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1OC
InChIKey: RBSTZISGRSENBQ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.47, ALogP 4.02, HBA 7, HBD 1, PSA 86.39, QED 0.54
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: BHRJTBRTTVQRNI-XLIONFOSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 448.54, ALogP 2.23, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@@H]1/C=C/c1ccccc1
InChIKey: IAZJJYHHFHZOIL-RASLGIBBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 25200 nM (pChEMBL 4.598999977111816)
Descriptors: MW 305.46, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CN1[C@H](CCc2ccccc2)CC=C[C@@H]1CCc1ccccc1
InChIKey: GJJYZRACNSYYMB-YADHBBJMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.47, ALogP 4.88, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2ccc(O)cc21
InChIKey: VLWGJOKKTBWWGO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.34, ALogP 4.25, HBA 3, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): COc1cc(O)cc2c1C(Br)=C(c1ccc(O)cc1)C2=O
InChIKey: RXQOXDZTHWVXLL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.16, ALogP 3.57, HBA 4, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: RFTFWKNANMTQDF-AHKZPQOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 507.66, ALogP 2.97, HBA 5, HBD 2, PSA 89.95, QED 0.44
Compound (SMILES): CC(C)CN1CCC(c2nc(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)c(-c3ccccc3)[nH]2)CC1
InChIKey: REKGBSFMGZYROU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibitory concentration against Cytochrome P450 3A4
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 520.7, ALogP 5.1, HBA 7, HBD 2, PSA 109.9, QED 0.35
Compound (SMILES): CN(C(=O)Cc1ccc(CN)cc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: IUANQSFTMZCPED-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CC(=O)NCc1ccccc1CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KFPQECFVMBROQX-HSZRJFAPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: VLQTUNDJHLEFEQ-KGENOOAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR transfected in CHO-K1 cells coexpressed with beta-galactosidase incubated for 3 to 16 hrs by PathHunter chemiluminescence based assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.65, ALogP 6.72, HBA 4, HBD 0, PSA 49.85, QED 0.26
Compound (SMILES): CC(C)Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C)n1
InChIKey: JOFZMNARNCNDSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 379.49, ALogP 1.77, HBA 8, HBD 4, PSA 134.92, QED 0.54
Compound (SMILES): CCN(CC)c1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N(CC)CC)n1
InChIKey: CTJYYLTWEXEOHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.57, ALogP 1.87, HBA 8, HBD 2, PSA 117.34, QED 0.56
Compound (SMILES): Fc1cccc2c1CC1CNCC2C1
InChIKey: LUECZUZBDUKVMO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of [3H]alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha7 of IMR32 cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 191.25, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): N#Cc1cccc([C@@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)C[C@@H]2C3)c1
InChIKey: KJGRXEJUJKUECU-POHGFMBCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition constant for mouse Melanin concentrating hormone receptor 1
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1
InChIKey: DBMWKWBOQVTUTN-XTEPFMGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory constant against human Opioid receptor kappa using [3H]diprenorphine as radio ligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 521.68, ALogP 3.28, HBA 5, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc3c(N)ncnc3nc2-c2cccs2)cc1
InChIKey: WKNDFOXQMZFDQX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.41, ALogP 4.31, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): CCSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21
InChIKey: YLPDFBMVGAQVIZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 298.36, ALogP 3.92, HBA 4, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): CC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O
InChIKey: XTJZQNUILYKCRX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 234.21, ALogP 0.02, HBA 4, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: INGVNDTUNOZHOP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 501.59, ALogP 2.71, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cc(Cl)ccc3OC)cc2)C(=O)C2CCCCC2)c1
InChIKey: PQYDSVYWAPMULA-QGOAFFKASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 518.05, ALogP 7.32, HBA 4, HBD 0, PSA 55.84, QED 0.23
Compound (SMILES): CCNc1nc(NCC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: QZUJNXVZDRTBOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.44, ALogP 0.99, HBA 8, HBD 4, PSA 134.92, QED 0.55
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3cccc(Cl)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: ZNYOKGIMXCXUME-ZMUVCXEASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 514.07, ALogP 7.81, HBA 3, HBD 0, PSA 46.61, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)C(C(C)C)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2
InChIKey: SZJRQDUCFNDXRI-XJKSGNHDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against Dipeptidylpeptidase 8
Measurement: IC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 428.53, ALogP 2.02, HBA 6, HBD 1, PSA 108.89, QED 0.74
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)c(-n3ccnc3)oc2c1
InChIKey: XDJIKPUCOXIQTJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory constant against human placental atomatase at pH 7.0 and 37 degree C
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 318.33, ALogP 3.65, HBA 5, HBD 0, PSA 57.26, QED 0.58
Compound (SMILES): CC1(c2ccc(OCc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: LAHYEFDNWASMJY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 324.34, ALogP 1.89, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): Fc1ccc2c(c1)CC1CNCC2C1
InChIKey: PSHDKMKDEJGTHJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 191.25, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C(C)C)c1
InChIKey: SFCGQQQQOJUVBT-JXNIZTFNSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.56, ALogP 6.23, HBA 3, HBD 0, PSA 46.61, QED 0.24
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)C(C)C)c1
InChIKey: JKWAPOKNZVSKKK-DTQAZKPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 443.54, ALogP 5.74, HBA 4, HBD 0, PSA 55.84, QED 0.33
Compound (SMILES): NNc1nc(NN)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: IMPLKSSTBODWDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 311.33, ALogP -1.17, HBA 10, HBD 6, PSA 186.96, QED 0.29
Compound (SMILES): Cc1ncc(CO)c(CNc2nc(NCc3c(CO)cnc(C)c3O)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1O
InChIKey: RNRQGSLNNUJHGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 583.63, ALogP 1.29, HBA 14, HBD 8, PSA 241.62, QED 0.12
Compound (SMILES): c1cc2c(c3c1CC1CNCC3C1)OCO2
InChIKey: JCOOLTXCASTQDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 217.27, ALogP 1.66, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CN(C)c1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1
InChIKey: QKUCWGDEGJVSKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 365.46, ALogP 0.31, HBA 8, HBD 2, PSA 117.34, QED 0.72
Compound (SMILES): CCCNc1nc(NCCC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: KIWMZKTUYOWECP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 365.46, ALogP 1.91, HBA 8, HBD 4, PSA 134.92, QED 0.53
Compound (SMILES): N#Cc1cccc([C@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: KJGRXEJUJKUECU-UEELXVCBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibition constant for mouse Melanin concentrating hormone receptor 1
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 497.01, ALogP 4.76, HBA 4, HBD 2, PSA 79.6, QED 0.6
Compound (SMILES): CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: HAQZTEWQXRUDSW-RQZCQDPDSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant MBP tagged CDC25B assessed as substrate 3-O-methylfluorescein fluorescent emission after 4 hrs
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.42, ALogP 4.65, HBA 6, HBD 2, PSA 136.93, QED 0.64
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3cccc(S(N)(=O)=O)c3)cc2)OC1(C)C
InChIKey: FDHCJHYUDRIFHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 433.36
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(=O)(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)cc2)OC1(C)C
InChIKey: IPPCIRPZZWGBBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 588.54
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(=O)(=O)Nc4nnc(S(N)(=O)=O)s4)cc3)cc2)OC1(C)C
InChIKey: XUEIARHVKGBUPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 596.55
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: LOMOBWUKCBVLNJ-XLIONFOSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2cc[n+]([O-])cc21
InChIKey: MYRCNSKDECPKDK-ZZHFZYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 492.96, ALogP 1.96, HBA 5, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): O=C([O-])COc1cccc2c1CCC[C@H]2N1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
InChIKey: NRXVVCOCESTRSY-JUJAXGASSA-M
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD-2 from human Prostanoid DP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.59, ALogP 6.69, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): CCCCNc1nc(NCCCC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HLYYXHPKHKVIKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 407.54, ALogP 2.56, HBA 8, HBD 4, PSA 134.92, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIKey: IQSLRSVJOPZLOG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 463.52, ALogP 3.76, HBA 8, HBD 2, PSA 129.32, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCOCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: BKBMJVASMYYCKO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 460.49, ALogP 2.02, HBA 7, HBD 2, PSA 109.86, QED 0.56
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HEDBFMJRVBWWBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 400.85, ALogP 0.41, HBA 9, HBD 3, PSA 149.19, QED 0.54
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2cc(OC)cc(OC)c2)C(=O)C2CCCCC2)c1
InChIKey: NNBOGZBRGXERDL-OUKQBFOZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 437.54, ALogP 5, HBA 5, HBD 0, PSA 65.07, QED 0.43
Compound (SMILES): O=C(NCC1CCCN(C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)C1)c1cccc2cccnc12
InChIKey: BJNIWMAHXDJWJS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding activity against C-C chemokine receptor type 3 using [35S]GTP-gamma-S, as radioligand
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 511.5, ALogP 5.65, HBA 4, HBD 1, PSA 48.47, QED 0.47
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccc[n+]([O-])c21
InChIKey: NEQCFLXQXXENDD-CHQVSRGASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 492.96, ALogP 1.96, HBA 5, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1
InChIKey: RBWNFHXBUDPAIO-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Eimeria tenella
UniProt: Q8MMZ8
Assay: Inhibition of Eimera tenella CGMP-dependent protein kinase by radiometric assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 335.43, ALogP 4.69, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3nc2-c2ccc(N(C)C)cc2)cc1Br
InChIKey: ZHNCZVOTKWGFJA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against Adenosine Kinase (intact cells)
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.34, ALogP 4.78, HBA 6, HBD 1, PSA 77.16, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CEGUOXMMRKISPK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4350 nM (pChEMBL 5.361999988555908)
Descriptors: MW 580.6, ALogP 3.41, HBA 9, HBD 2, PSA 147.01, QED 0.19
Compound (SMILES): CC(C)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C)n1
InChIKey: MLIZWPIOONTIPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.46, ALogP 1.9, HBA 8, HBD 4, PSA 134.92, QED 0.58
Compound (SMILES): CCCCn1cc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2cccc(C)c21.O=C(O)C(F)(F)F
InChIKey: ALCPLAMFHLWRDF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition concentration against beta tryptase was determined
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.57, ALogP 5.23, HBA 3, HBD 1, PSA 51.26, QED 0.61
Compound (SMILES): CN(C(=O)Cc1ccccc1CN)[C@H](CN1CCCC1)c1ccccc1
InChIKey: MEKGZWQTRCXAFN-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CN(C(=O)Cc1cccc(CN)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: OTGRLUYAGSMECD-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.49, ALogP 2.98, HBA 3, HBD 1, PSA 49.57, QED 0.83
Compound (SMILES): CC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21
InChIKey: NFJQNJORGZRJPM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 252.27, ALogP 3.22, HBA 3, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): CSC1=C(c2ccc(O)cc2)C(=O)c2cc(O)ccc21
InChIKey: HMQTZLWTWCWYRU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 284.34, ALogP 3.53, HBA 4, HBD 2, PSA 57.53, QED 0.89
Compound (SMILES): CCN(CC)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(N(CC)CC)n1
InChIKey: VIFPOIFCWMFERD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.54, ALogP 1.82, HBA 8, HBD 2, PSA 117.34, QED 0.61
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3c(Cl)cccc3Cl)cc2)C(=O)C2CCCCC2)c1
InChIKey: FGZFAKGBLLDGEW-XPWSMXQVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 548.51, ALogP 8.46, HBA 3, HBD 0, PSA 46.61, QED 0.16
Compound (SMILES): CCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: QYAKOPWJZZFMIO-LOSJGSFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity assessed by ability to stimulate [35S]GTP gammaS binding to opioid receptor kappa in human membranes
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 487.67, ALogP 2.71, HBA 5, HBD 2, PSA 89.95, QED 0.48
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccnc4ccccc34)cc2)[C@H]1C(=O)NO
InChIKey: YSLNEVXKZVORTK-VGSWGCGISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 485.56, ALogP 2.47, HBA 7, HBD 3, PSA 129.06, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QKXIBRKQCXPSEK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibitory concentration against human tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 389.41, ALogP 2.75, HBA 5, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(C)c3)cc2)C(=O)NC(C)C)c1
InChIKey: PVVKZFHISJARAP-DTQAZKPQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.56, ALogP 5.97, HBA 3, HBD 1, PSA 58.64, QED 0.36
Compound (SMILES): NNc1nc(NN)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: XDTYVWBOJQFSDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 339.39, ALogP -1.26, HBA 10, HBD 6, PSA 186.96, QED 0.26
Compound (SMILES): Fc1ccc2c(c1F)CC1CNCC2C1
InChIKey: HYDLTSOVXCUHPA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 209.24, ALogP 2.21, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)NC(C)C)c1
InChIKey: YIASWVWHALQQJE-SAPNQHFASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 488.58, ALogP 5.68, HBA 5, HBD 1, PSA 77.1, QED 0.31
Compound (SMILES): FC(F)Oc1ccc2c(c1)CC1CNCC2C1
InChIKey: NUQOQQYEHCYTBU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of [3H]alpha-bungarotoxin binding to nicotinic acetylcholine receptor alpha7 of IMR32 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 239.26, ALogP 2.54, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): N#Cc1ccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]2C3)cc1
InChIKey: BJNIDUIQWUGXOW-DGWZTRNLSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Inhibition constant for human Melanin concentrating hormone receptor 2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 483.44, ALogP 5.92, HBA 3, HBD 1, PSA 59.37, QED 0.56
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3F)cc2)C(=O)C(C)C)c1
InChIKey: OSGNEERXKABAEG-YTEMWHBBSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 457.55, ALogP 6.37, HBA 3, HBD 0, PSA 46.61, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCCCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CPNHPERKWKQFHI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 458.52, ALogP 3.17, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HNINPFHHNYDBSH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 473.53, ALogP 1.93, HBA 7, HBD 2, PSA 103.87, QED 0.55
Compound (SMILES): CN(C)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(N(C)C)n1
InChIKey: LBPUEESNXASXDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.44, ALogP 0.26, HBA 8, HBD 2, PSA 117.34, QED 0.76
Compound (SMILES): CCCN(C)c1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(N(C)CCC)n1
InChIKey: QBBBSTBVBVUPNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 407.54, ALogP 1.82, HBA 8, HBD 2, PSA 117.34, QED 0.61
Compound (SMILES): Cc1ccc(COc2ccc(S(=O)(=O)N3C[C@H](O)CC(C)(C)[C@@H]3C(=O)NO)cc2)cc1
InChIKey: ZXORTEVXPYNWIB-XLIONFOSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 448.54, ALogP 2.23, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): CCCCNc1nc(NCCCC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VHRZAWZQTHGYPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 393.52, ALogP 2.69, HBA 8, HBD 4, PSA 134.92, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CC1CNCC2C1
InChIKey: NTFKOQBZSNCLLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3-beta4 of IMR32 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 218.26, ALogP 1.84, HBA 3, HBD 1, PSA 55.17, QED 0.58
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccc(F)cc3)cc2)C(=O)C2CCCCC2)c1
InChIKey: IQECKAWLOVAICS-FBEWSEFSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 497.61, ALogP 7.3, HBA 3, HBD 0, PSA 46.61, QED 0.19
Compound (SMILES): Nc1nc(N)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WMIGYDSTZUPOGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 309.36, ALogP -0.66, HBA 8, HBD 4, PSA 162.9, QED 0.56
Compound (SMILES): CCCCCCN1CCN(C2(c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: CKPNTYRTTDOFLD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro binding affinity against matrix metalloprotease 1
Measurement: Ki > 4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 543.67, ALogP 3.88, HBA 7, HBD 2, PSA 103.87, QED 0.3
Compound (SMILES): c1ccc2c(c1)CC1CNCC2C1
InChIKey: PKAUAOBCDVMNHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 in rat cortex
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 173.26, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): CC1(C)OB(c2ccc(N/C(S)=N/c3ccc(S(N)(=O)=O)cc3I)cc2)OC1(C)C
InChIKey: RHQSRIZCSYDQCG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human recombinant carbonic anhydrase II
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 559.26
Compound (SMILES): CC(C)c1ccccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: DNUKGGCABDLAEO-GCJKJVERSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 476.6, ALogP 3.04, HBA 6, HBD 3, PSA 116.17, QED 0.42
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2c[n+]([O-])ccc21
InChIKey: GVACNUIKZUGUGU-ZZHFZYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of coagulation factor II (thrombin) of human
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 492.96, ALogP 1.96, HBA 5, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Oc3ccccc3)nc(Oc3ccccc3)n2)cc1
InChIKey: DIEREUFRRRBJAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 449.49, ALogP 3.72, HBA 8, HBD 2, PSA 129.32, QED 0.42
Compound (SMILES): CCN(CC)CCNc1nc(NCCN(CC)CC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UPBCNBXHLZMOQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 479.66, ALogP 1.77, HBA 10, HBD 4, PSA 141.4, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCCN3CCNCC3)nc(NCCN3CCNCC3)n2)cc1
InChIKey: CNAWAQWUTKWRHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 505.65, ALogP -1.1, HBA 12, HBD 6, PSA 165.46, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(NCCN3CCNCC3)nc(NCCN3CCNCC3)n2)cc1
InChIKey: QPVFGULPYDYZTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.68, ALogP -1.23, HBA 12, HBD 6, PSA 165.46, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: YEHQXDOOSDRWKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory constant against human Carbonic anhydrase II
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 386.82, ALogP 0.32, HBA 8, HBD 4, PSA 160.19, QED 0.5
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNC2NC=CN2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: KVWSUPBEKULILJ-OBFLODNTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of alpha5-beta1 integrin receptor in ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 669.76, ALogP 0.92, HBA 11, HBD 6, PSA 199.79, QED 0.19
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Modulation of gamma secretase (unknown origin) assessed as reduction in amyloid beta levels
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CN1CCCC1c1cc2ncccc2o1
InChIKey: BJFLPKJLIFUESE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 202.26, ALogP 2.59, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CN1CCCC1COc1cnccn1
InChIKey: BELUKKYRXNKAEK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 193.25, ALogP 0.95, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CC2
InChIKey: OZAJXVSFXYHSBL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 200.28, ALogP 2.33, HBA 2, HBD 0, PSA 16.13, QED 0.69
Compound (SMILES): c1cncc(OCC2CCN2)c1
InChIKey: XKFMBGWHHBCWCD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 164.21, ALogP 0.82, HBA 3, HBD 1, PSA 34.15, QED 0.72
Compound (SMILES): CN1CCCC1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CN1CCCC1COc1cncnc1
InChIKey: YNDCHCKPYHFVAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 193.25, ALogP 0.95, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CN1CCCC1COc1ccc(Cl)nn1
InChIKey: BYLJJKHKXXAFHV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 227.69, ALogP 1.6, HBA 4, HBD 0, PSA 38.25, QED 0.79
Compound (SMILES): CN1CCCC1c1cc2ccccc2o1
InChIKey: UFURGWJSEGJTTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR expressed in HEK293 cell membrane incubated for 3 hrs by scinitillation counting analysis
Measurement: Ki = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 201.27, ALogP 3.2, HBA 2, HBD 0, PSA 16.38, QED 0.7
Compound (SMILES): C[N+]1(C)[C@H](/C=C/c2ccccc2)CCC[C@@H]1/C=C/c1ccccc1.[I-]
InChIKey: QCKUBSRAOIGPSY-LBYBYUCNSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.48, ALogP 5.41, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): C[N+]1(C)[C@H](/C=C/c2ccccc2)CCC[C@H]1/C=C/c1ccccc1.[I-]
InChIKey: QCKUBSRAOIGPSY-NFVLQVRBSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.48, ALogP 5.41, HBA 0, HBD 0, PSA 0, QED 0.66
Compound (SMILES): CN[C@@H](CCCCCCc1ccccc1)CCc1ccccc1
InChIKey: SJILKILFLSZWID-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.5, ALogP 5.4, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CN[C@H](CCCCCCc1ccccc1)CCc1ccccc1
InChIKey: SJILKILFLSZWID-JOCHJYFZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.5, ALogP 5.4, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): C(=C/[C@@H]1CCC[C@H](/C=C/c2ccccc2)N1)\c1ccccc1
InChIKey: KKRDSQWCVVJEHB-FCXQQMARSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.42, ALogP 4.92, HBA 1, HBD 1, PSA 12.03, QED 0.84