lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(O)(c1ccccc1)c1ccccc1)C2
InChIKey: LAOBIJDCKIAALB-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 321.46, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): CCNC(=O)NCC(C[C@H]1C[C@H]2CC[C@@H](C1)N2C)(c1ccccc1)c1ccccc1
InChIKey: XSIVUDDVVOILTG-LQLSTCSOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.59, ALogP 4.55, HBA 2, HBD 2, PSA 44.37, QED 0.71
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: MHNSOBBJZCWUGS-PMOLBWCYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Selectivity interaction (Membrane binding assay) EUB0002488aCl CHRM1
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CSc1ccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: RPFJWYKPKQZNSK-REPLKXPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.48, ALogP 7.61, HBA 3, HBD 0, PSA 16.13, QED 0.36
Compound (SMILES): Cc1cccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIKey: UJSAHZBPAILQHS-ACDBMABISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 437.41, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ccccc1)C2
InChIKey: ANZNNONCPKQWNN-WKCHPHFGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.4, ALogP 7.49, HBA 1, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@@H]2CC[C@H]1C[C@@H](c1ncccc1CN1CCCCC1)C2
InChIKey: ZLGWYJASQNICIN-QEIWAGNOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.55, ALogP 7.87, HBA 3, HBD 0, PSA 19.37, QED 0.33
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CNS(C)(=O)=O)(c1ccccc1)c1ccccc1)C2
InChIKey: NDHVOPDKZALZCQ-QYEXWFEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.6, ALogP 3.78, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1cccnc1[C@H]1C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: RHWNONRLTQFPQK-ACDBMABISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.41, ALogP 7.2, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Fc1ccc([C@H]2C[C@H]3CC[C@@H](C2)N3C(c2ccccc2Cl)c2ccccc2Cl)nc1
InChIKey: DUPSKIYDOWRLEX-GGPHIMKMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 441.38, ALogP 7.03, HBA 2, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): CC(=O)NCC(C[C@H]1C[C@H]2CC[C@@H](C1)N2C)(c1ccccc1)c1ccccc1
InChIKey: HNHGRDMXIHUIFC-LQLSTCSOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 376.54, ALogP 4.37, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CN1CCCCC1[C@H]1C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: HBCQQSSZNFVMIR-WCDPBWDZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 443.46, ALogP 6.81, HBA 2, HBD 0, PSA 6.48, QED 0.51
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(C(=O)O)(c1ccccc1)c1ccccc1)C2
InChIKey: NYBGTVSENFSZOR-ZHPFXUNLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 349.47, ALogP 4.32, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](CC(CO)(c1ccccc1)c1ccccc1)C2
InChIKey: CHLSHLSJSIBNQZ-FJPGZJACSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity against human cloned muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 335.49, ALogP 4.23, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cc1c(N2[C@@H]3CC[C@H]2C[C@@](C)(O)C3)ccc(C#N)c1Cl
InChIKey: OUEODVPKPRQETQ-VIKVFOODSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-KB2 cells transfected with MMTV linked luciferase assessed as transcriptional activation by luciferase reporter gene assay
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): CCC[C@]1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIKey: JIUSIBKOPCNAIN-LFUKPOHLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 320.44, ALogP 4.37, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): CO[C@H]1C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIKey: TWSLTGFWTUSKIM-ZSHCYNCHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 292.38, ALogP 3.86, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): C[C@]1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIKey: XYPBJIBUDRIKSD-QWHZDKJVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.38, ALogP 3.59, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): CC[C@]1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIKey: MUZMLJBHFNWKSQ-IGOJGBNBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 306.41, ALogP 3.98, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): Cc1c(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)ccc([N+](=O)[O-])c1C
InChIKey: XBMKKDIGFFDSDN-ITGUQSILSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 276.34, ALogP 2.7, HBA 4, HBD 1, PSA 66.61, QED 0.67
Compound (SMILES): N#Cc1ccc(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)cc1Cl
InChIKey: BHWQQOLNTHEQMF-PJXYFTJBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional activity by AR-regulated rat probasin promoter fragment driven firefly luciferase reporter assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 262.74, ALogP 2.7, HBA 3, HBD 1, PSA 47.26, QED 0.85
Compound (SMILES): Cc1c(N2[C@@H]3CC[C@H]2C[C@@H](O)C3)ccc(C#N)c1Cl
InChIKey: KRPAAKPHVZQMIF-ITGUQSILSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 276.77, ALogP 3.01, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): C=C[C@]1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIKey: MOFYENQTLGJEFW-IGOJGBNBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 304.39, ALogP 3.76, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): N#Cc1ccc(N2[C@@H]3CC[C@H]2C[C@](O)(C2CC2)C3)c2ccccc12
InChIKey: RAPZYRVDGRYTQV-LFUKPOHLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.42, ALogP 3.98, HBA 3, HBD 1, PSA 47.26, QED 0.91
Compound (SMILES): CC(C)[C@]1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIKey: LHEMVXVTFBTVBC-LFUKPOHLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfected with beta-galactosidase reporter gene assessed as cellular transformation by R-SAT assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.44, ALogP 4.23, HBA 3, HBD 1, PSA 47.26, QED 0.9
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: LOPJUGWAODIQIC-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 327.86, ALogP 4.67, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccc(Cl)cc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MHCNDBUONARPSD-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 362.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccc(Cl)c(Cl)c3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: ZUTKKMGBEIGKKD-YRWFTTLQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.75, ALogP 5.97, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIKey: RVSLPYXAWKWRCQ-YRWFTTLQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc([C@]2(OCc3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: MYNMNBPZOKCPBO-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 361.41, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Clc1ccc([C@]2(OCc3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIKey: SGWFXQFBBZKSIH-YRWFTTLQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 362.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): Clc1ccc([C@]2(OCc3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: AOYZUVNFURCEGH-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 327.86, ALogP 4.67, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Clc1ccc(CO[C@@]2(c3ccc(Cl)c(Cl)c3)C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIKey: NIZWHLDAPFPYRX-QVDMIQRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 431.19, ALogP 6.63, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): c1ccc(CO[C@@]2(c3ccccc3)C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: DFUGHSKLQQMYID-PMOLBWCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 293.41, ALogP 4.01, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccco1)C2
InChIKey: JBTLJHIQAFDIPV-URLYPYJESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 235.28, ALogP 2.06, HBA 4, HBD 0, PSA 42.68, QED 0.74
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](OC(=O)c1cc3ccccc3[nH]1)C2
InChIKey: QTFIZODIXAOVBD-BTTYYORXSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1cc2ccccc2[nH]1
InChIKey: JTIOAVUBNSKIPD-ITGUQSILSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 270.33, ALogP 2.61, HBA 3, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccco1
InChIKey: IQOCOEKVHABEGN-MYJAWHEDSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 221.26, ALogP 1.72, HBA 4, HBD 1, PSA 51.47, QED 0.77
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc3ccccc3n1C)C2
InChIKey: WGAYVVNWRFPKMG-FICVDOATSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.39, ALogP 2.96, HBA 4, HBD 0, PSA 34.47, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccn1C)C2
InChIKey: RMRZHWOCIQRZQI-GDNZZTSVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 248.33, ALogP 1.81, HBA 4, HBD 0, PSA 34.47, QED 0.75
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccnc1)C2
InChIKey: NHFDVEVAKLYKKT-ITGUQSILSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 246.31, ALogP 1.86, HBA 4, HBD 0, PSA 42.43, QED 0.75
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1cccnc1
InChIKey: RSRVCWVHJIBRGD-GDNZZTSVSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 232.28, ALogP 1.52, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cn1c(C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
InChIKey: CBUHKJLQRNBVRE-WDNDVIMCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 284.36, ALogP 2.62, HBA 4, HBD 1, PSA 43.26, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cnc3ccccc3c1)C2
InChIKey: SDOBRINCJGXIRO-ZSHCYNCHSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.37, ALogP 3.02, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1cnc2ccccc2c1
InChIKey: FHSVLLCILJZHDD-FICVDOATSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 282.34, ALogP 2.67, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1ccc[nH]1)C2
InChIKey: USUNCFVBSYKGRI-URLYPYJESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 234.3, ALogP 1.8, HBA 3, HBD 1, PSA 45.33, QED 0.79
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1ccc[nH]1
InChIKey: VULACSYVHBWLSJ-MYJAWHEDSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 220.27, ALogP 1.45, HBA 3, HBD 2, PSA 54.12, QED 0.74
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cccs1)C2
InChIKey: JDLRSQVASPMBKN-URLYPYJESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 251.35, ALogP 2.53, HBA 4, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)N2)c1cccs1
InChIKey: AVPLJGTVJHPLJL-MYJAWHEDSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from GlyR in Wistar rat spinal cord by scintillation spectrometry
Measurement: IC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 237.32, ALogP 2.19, HBA 4, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(NCC(=O)NCCCn3nc(C(=O)N[C@H]4C[C@H]5CCC[C@@H](C4)N5C)c4ccccc43)=[N+]1[B-]2(F)F
InChIKey: MGVAXVSGNNKWEZ-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3A receptor in HEK293 cells assessed as cell labeling by confocal microscopy
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 630.55
Compound (SMILES): COC(=O)[C@@H](CCN1[C@@H]2CC[C@H]1C[C@@H](n1c(C)nc3cccnc31)C2)c1ccccc1
InChIKey: MPNHDCJDAQDVGE-CBPXPLCBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in CHO cells assessed as inhibition of RANTES-induced [32S]GTPgammaS binding
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 418.54, ALogP 4.25, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): Cc1nc2cccnc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1
InChIKey: HUJMMKROGZIWHI-HFLBTKGNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 receptor expressed in CHO cells assessed as inhibition of RANTES-induced [32S]GTPgammaS binding
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 511.65, ALogP 5.54, HBA 5, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): O=C(CCc1cnnn1C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIKey: IAOPKSJTEMBPOC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 335.45, ALogP 4.02, HBA 4, HBD 0, PSA 47.78, QED 0.78
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCCC1C(=O)NC[C@H]1CC[C@H](N)CC1
InChIKey: MDSVGJAUFNXYRR-SDWZKWEYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity was evaluated against human thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 386.54, ALogP 1.44, HBA 4, HBD 3, PSA 87.46, QED 0.66
Compound (SMILES): Cc1nc2cccnc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)c1ccc(F)cc1)c1cccc2ccccc12
InChIKey: BQDGAJWCSHNVOS-INXMUBLWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 547.68, ALogP 6.76, HBA 5, HBD 1, PSA 63.05, QED 0.24
Compound (SMILES): Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)COc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: WPMFDRILQMCTSY-NLFSJDMNSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 expressed in CHO cells assessed as inhibition of RANTES-stimulated GTPgammaS binding by scintillation proximity assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 569.67, ALogP 6.22, HBA 6, HBD 1, PSA 72.28, QED 0.31
Compound (SMILES): O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChIKey: RVCSYOQWLPPAOA-QKYUOBHYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.52, ALogP 3.77, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): Cc1ccc(CNC[C@@]2(O)C[C@H]3CC[C@@H](C2)N3C(=O)c2ccccc2)nc1
InChIKey: BUAVLZBGBXSSBR-VTYHHJSWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 365.48, ALogP 2.68, HBA 4, HBD 2, PSA 65.46, QED 0.86
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3nc(-c4ccc(Cl)cc4)oc13)C2
InChIKey: HMQQYASRCXSQBR-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 409.92, ALogP 4.89, HBA 4, HBD 1, PSA 58.37, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3cccc(C(=O)N[C@@H]4C[C@H]5CCC[C@@H](C4)N5C)c3o2)cc1
InChIKey: FVAIFXRTWOJMOT-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.5, ALogP 4.25, HBA 5, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(N4CCOCC4)nc13)C2
InChIKey: RXDWERDONCYTQT-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.48, ALogP 2.41, HBA 6, HBD 1, PSA 70.84, QED 0.88
Compound (SMILES): C[C@H]1COCCN1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: RBULLMHVZYBTHL-LUKYLMHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 398.51, ALogP 2.8, HBA 6, HBD 1, PSA 70.84, QED 0.86
Compound (SMILES): C[C@@H]1COCCN1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: RBULLMHVZYBTHL-VQHPVUNQSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 398.51, ALogP 2.8, HBA 6, HBD 1, PSA 70.84, QED 0.86
Compound (SMILES): CC[C@H]1COCCN1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: QFWHMNCBGAIEHD-XLAORIBOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 412.53, ALogP 3.19, HBA 6, HBD 1, PSA 70.84, QED 0.83
Compound (SMILES): CCC[C@H]1COCCN1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: BIKQMUIIBHYLFG-OKYOBFRVSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 426.56, ALogP 3.58, HBA 6, HBD 1, PSA 70.84, QED 0.79
Compound (SMILES): CC(C)[C@H]1COCCN1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: VMTCKBHBISQSTL-FTEYMNFISA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.56, ALogP 3.43, HBA 6, HBD 1, PSA 70.84, QED 0.81
Compound (SMILES): CC(C)C[C@H]1COCCN1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: SDYKMQKYPRJEJM-HAGHYFMRSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 440.59, ALogP 3.82, HBA 6, HBD 1, PSA 70.84, QED 0.76
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(N4CCOC[C@@H]4C(C)(C)C)nc13)C2
InChIKey: XLQKCOZKZDBOOM-DCXXXQMHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 440.59, ALogP 3.82, HBA 6, HBD 1, PSA 70.84, QED 0.78
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: HHKROCCRVVBZNW-KFGODFMUSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 412.53, ALogP 3.19, HBA 6, HBD 1, PSA 70.84, QED 0.83
Compound (SMILES): CC[C@H]1COC[C@H](C)N1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: UIKMHGOYAXJLIA-VPAKFMSCSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 426.56, ALogP 3.58, HBA 6, HBD 1, PSA 70.84, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2nc3c(C(=O)N[C@@H]4C[C@H]5CCC[C@@H](C4)N5C)cccc3o2)C[C@H](C)O1
InChIKey: PHTYRUNMQXLWGU-PECIQYQJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 412.53, ALogP 3.19, HBA 6, HBD 1, PSA 70.84, QED 0.83
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(N4CCNCC4)nc13)C2
InChIKey: ZTOYBNWVJQYBOX-PHZGNYQRSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.5, ALogP 1.98, HBA 6, HBD 2, PSA 73.64, QED 0.84
Compound (SMILES): C[C@H]1CNCCN1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: QWZXRDUZUQKTLV-LUKYLMHMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 397.52, ALogP 2.37, HBA 6, HBD 2, PSA 73.64, QED 0.83
Compound (SMILES): C[C@@H]1CNC[C@H](C)N1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: BTAHQEQRFWNWKD-PECIQYQJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.55, ALogP 2.76, HBA 6, HBD 2, PSA 73.64, QED 0.81
Compound (SMILES): C[C@@H]1CNC[C@@H](C)N1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: BTAHQEQRFWNWKD-ZKXLYKBJSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 411.55, ALogP 2.76, HBA 6, HBD 2, PSA 73.64, QED 0.81
Compound (SMILES): C[C@H]1CNC[C@H](C)N1c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: BTAHQEQRFWNWKD-KFGODFMUSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 411.55, ALogP 2.76, HBA 6, HBD 2, PSA 73.64, QED 0.81
Compound (SMILES): COc1ccccc1-c1nc2c(C(=O)N[C@@H]3C[C@H]4CCC[C@@H](C3)N4C)cccc2o1
InChIKey: OZOLNJQERDKPFN-OSYLJGHBSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 405.5, ALogP 4.25, HBA 5, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(C4CC4)nc13)C2
InChIKey: SFVKVHVOODTRCH-QKDCVEJESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 339.44, ALogP 3.45, HBA 4, HBD 1, PSA 58.37, QED 0.93
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(-c4ccccc4)nc13)C2
InChIKey: ORIFHGMCBRVMDD-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.47, ALogP 4.24, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(-c4ccc(F)cc4)nc13)C2
InChIKey: ILEZUEGFQWZUOZ-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 393.46, ALogP 4.38, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3oc(-c4ccc(Cl)cc4)nc13)C2
InChIKey: GGTVJORIYQKWBH-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.92, ALogP 4.89, HBA 4, HBD 1, PSA 58.37, QED 0.67
Compound (SMILES): COc1ccc(-c2nc3c(C(=O)N[C@@H]4C[C@H]5CCC[C@@H](C4)N5C)cccc3o2)cc1
InChIKey: VDBKJDOCZOVAPB-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 405.5, ALogP 4.25, HBA 5, HBD 1, PSA 67.6, QED 0.7
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3nc(-c4ccccc4)oc13)C2
InChIKey: ZXDOWRQWHIUDFJ-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 375.47, ALogP 4.24, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): CN1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1cccc3nc(-c4ccc(F)cc4)oc13)C2
InChIKey: KVRNIHXCXMCIQM-NNZMDNLPSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human HT3A receptor
Measurement: Ki = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 393.46, ALogP 4.38, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)CC1(C[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)CCC(=O)N1
InChIKey: CEEXLGIQNWRQLT-FBUHLBSSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 818.03, ALogP 6.77, HBA 7, HBD 5, PSA 163.96, QED 0.07
Compound (SMILES): CCCCCCCCOC(=O)[C@H]1CC[C@H](CNC(=O)C(Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)[C@H]2CC[C@H](CN)CC2)CC1
InChIKey: XUAJGZHRLMRALF-NXYBSGCCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity of compound was evaluated against plasmin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 784.83, ALogP 7.78, HBA 8, HBD 3, PSA 146.05, QED 0.07
Compound (SMILES): CC(=O)c1ccc(NC(=O)C(Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)[C@H]2CC[C@H](CN)CC2)cc1
InChIKey: PVHJXLUVZZYXCQ-UBDLTWLFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity of compound was evaluated against plasmin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 650.57, ALogP 5.8, HBA 7, HBD 3, PSA 136.82, QED 0.14
Compound (SMILES): Cc1nc(C)c(CCCNC(=O)C(Cc2ccc(OC(=O)OCc3ccccc3Br)cc2)NC(=O)[C@H]2CC[C@H](CN)CC2)nc1O
InChIKey: RFLYHWNKLJYUFZ-BIBMFLLGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity of compound was evaluated against plasmin; not detectable
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 696.64, ALogP 4.82, HBA 9, HBD 4, PSA 165.76, QED 0.11
Compound (SMILES): CCCCCCCCNC(=O)C(Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: NLQQIJLYHXVZPN-CGZQIQLYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity of compound was evaluated against plasmin
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 644.65, ALogP 6.43, HBA 6, HBD 3, PSA 119.75, QED 0.11
Compound (SMILES): CC(C)CCNC(=O)C(Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: SBTDATYDLBRGDP-IGFROFNYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity of compound was evaluated against plasmin
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 602.57, ALogP 5.12, HBA 6, HBD 3, PSA 119.75, QED 0.23
Compound (SMILES): CCCCCCCCNC(=O)C(Cc1ccc(OCc2ccncc2)cc1)NC(=O)[C@H]1CC[C@H](CN)CC1
InChIKey: ZBCXDUNUUKRQSV-WNDADGJDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity of compound was evaluated against plasmin
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 522.73, ALogP 4.93, HBA 5, HBD 3, PSA 106.34, QED 0.27
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)NC(Cc2ccc(Oc3ncccn3)cc2)C(=O)Nc2cccc(C(=O)O)c2)CC1
InChIKey: DPPAJPSBFDNXML-OPYUEGPBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity of compound was evaluated against plasmin
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 517.59, ALogP 3.4, HBA 7, HBD 4, PSA 156.53, QED 0.32
Compound (SMILES): Nc1ccccc1S(=O)(=O)NCC1CCC(c2cc(N)n(-c3ccc(C(F)(F)F)cc3)n2)CC1
InChIKey: PIMGSWUKUUYMBZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.56, ALogP 4.31, HBA 6, HBD 3, PSA 116.03, QED 0.44
Compound (SMILES): Nc1cc(C2CCC(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nn1-c1ccc(C(F)(F)F)cc1
InChIKey: HOIBUKKWGSDTNG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line, using [125I]PYY as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.54, ALogP 4.63, HBA 7, HBD 2, PSA 133.15, QED 0.34
Compound (SMILES): Nc1cc(C2CCC(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: XQECYUZPHYEWIS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line by using [125I]PYY as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 523.54, ALogP 4.63, HBA 7, HBD 2, PSA 133.15, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC([C@H]1CC[C@H](CN=C(N)N)CC1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: PKHDOZLZJAQESM-DIZJLSPDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 708.75, ALogP 3.65, HBA 9, HBD 6, PSA 216.69, QED 0.07
Compound (SMILES): CCCCN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: ZQVLWTTWYIVORB-APLZJWDSSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity measured against alpha-glucosidase of rice by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 249.31, ALogP -2.09, HBA 6, HBD 5, PSA 104.39, QED 0.38
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](N1CCC(c3c(-c4ccccc4)[nH]c4ccccc34)CC1)C2
InChIKey: CXKLYURNLNWBQY-NUNAXRQHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-hydroxytryptamine 2A receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 399.58, ALogP 5.64, HBA 2, HBD 1, PSA 22.27, QED 0.62
Compound (SMILES): [O-][S+]1C[C@](CO)(Cc2ccccc2)C(O)[C@@](CO)(Cc2ccccc2)C1
InChIKey: MSSITLCKEXWWIT-SYGLVGHYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of recombinant HIV-1 protease at 37 degrees C and pH of 6.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 374.5, ALogP 1.55, HBA 4, HBD 3, PSA 83.75, QED 0.67
Compound (SMILES): CCCCNC(=O)OC1C2CC3CC(C2)CC1C3
InChIKey: JWFLTSVSQOTQSP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Compound was evaluated for irreversible inhibition of Horse serum Butyrylcholinesterase
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 251.37, ALogP 3.34, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2
InChIKey: SYOKIDBDQMKNDQ-AUOOEQCUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 303.41, ALogP 1.17, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): CC[C@@]12C[C@H]3C[C@@H](C1)C[C@@](NCC(=O)N1CCC[C@H]1C#N)(C3)C2
InChIKey: LLQPGACJYAZRHP-JZFYCYHFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 315.46, ALogP 2.84, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@](NCC(=O)N1CCC[C@H]1C#N)(C3)C2
InChIKey: PTXDWDWARXVJKP-NXJYUQPGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 315.46, ALogP 2.84, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): N#Cc1ccc(N[C@H]2CC[C@H](NCC(=O)N3CCC[C@H]3C#N)CC2)nc1
InChIKey: UYMWOBUVWMQNHM-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.44, ALogP 1.78, HBA 6, HBD 2, PSA 104.84, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](Nc2ccc(C(F)(F)F)cn2)CC1
InChIKey: NTXLNAGKWGQECP-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.43, ALogP 2.93, HBA 5, HBD 2, PSA 81.05, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@H]3C[C@@H](C1)C[C@](OC(=O)NC1CCCCC1)(C3)C2
InChIKey: XYDIMJKWPZRNMO-JFDOVZFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 428.58, ALogP 3.24, HBA 5, HBD 2, PSA 94.46, QED 0.7
Compound (SMILES): CC(C)N(C(=O)O[C@@]12C[C@@H]3C[C@@H](C[C@](NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2)C(C)C
InChIKey: ATCOLKSQFUSUMA-MLNGRUJYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 430.59, ALogP 3.44, HBA 5, HBD 1, PSA 85.67, QED 0.7
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](NC(=O)C2CCCCC2)CC1
InChIKey: XBABBJDZXQQCAZ-BZSNNMDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.5, ALogP 2.1, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](Nc2nc3ccccc3s2)CC1
InChIKey: DVEDPPHQIHEHDP-JYJNAYRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 383.52, ALogP 3.12, HBA 6, HBD 2, PSA 81.05, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@H]1CC[C@H](Oc2ccc(Cl)cc2)CC1
InChIKey: VJFNGIWWGJYYIT-BQFCYCMXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 361.87, ALogP 3.13, HBA 4, HBD 1, PSA 65.36, QED 0.87
Compound (SMILES): CC(=O)O[C@@]12C[C@@H]3C[C@@H](C[C@](NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIKey: WBNMIQDSUPJJAH-MGGVOPSTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 345.44, ALogP 1.75, HBA 5, HBD 1, PSA 82.43, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@H]3C[C@@H](C1)C[C@](OC(=O)Nc1ccccc1)(C3)C2
InChIKey: DLJQVNFQPPUJCY-JFDOVZFRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 422.53, ALogP 3.43, HBA 5, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)O[C@@]23C[C@@H]4C[C@@H](C[C@](NCC(=O)N5CCC[C@H]5C#N)(C4)C2)C3)cc1
InChIKey: UONIBNHJHGVQKS-FYHNJHMJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 452.56, ALogP 3.44, HBA 6, HBD 2, PSA 103.69, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)O[C@@]12C[C@@H]3C[C@@H](C[C@](NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
InChIKey: SUVQBYJBBFPFKJ-AWTYYCOISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.54, ALogP 2.71, HBA 5, HBD 2, PSA 94.46, QED 0.75
Compound (SMILES): CNC(=O)C(=O)C(NC(=O)[C@@H]1CC[C@H]2CN(S(=O)(=O)Cc3ccccc3)CC(=O)N21)[C@H]1CC[C@H](N)CC1
InChIKey: JWYDZQNRHQHLJX-VMFLAXOASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human alpha thrombin was determined
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 533.65, ALogP -0.49, HBA 7, HBD 3, PSA 158.98, QED 0.38