lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](Oc1cccc(-n2c(C)c(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: STWITCBWQHTJFJ-XMMPIXPASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma expressed in COS1 cells co-expressing GAL4 assessed as transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.5, ALogP 6.32, HBA 6, HBD 1, PSA 86.99, QED 0.26
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](N)Cc1ccccc1)[C@@H](C)O)C(C)(C)S)C(=O)O
InChIKey: CENQCEJVMTZQSP-IDNNGIEASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1012.7 nM (pChEMBL 6)
Descriptors: MW 1107.33
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCCc3ccccc3C2=O)CC1
InChIKey: USGFBEWNXKQBDG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2ccccn2)CC1
InChIKey: ZEZPYBMUPDTITR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.52, ALogP 3.07, HBA 4, HBD 0, PSA 39.68, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2ncccn2)CC1
InChIKey: MWTBCJINTAEULL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.51, ALogP 2.47, HBA 5, HBD 0, PSA 52.57, QED 0.72
Compound (SMILES): O=C1c2ccccc2CCCN1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: UIFDNPUSYCXLPI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 446.42, ALogP 4.98, HBA 3, HBD 0, PSA 26.79, QED 0.59
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1
InChIKey: VIYHDCFGTLGXJX-RTOPKKFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1
InChIKey: RCYXOZUZNZBWFM-RTOPKKFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 47.81 nM (pChEMBL 7.320000171661377)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1
InChIKey: OCESMZGTHPOBCE-RTOPKKFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 49.21 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.5, ALogP 2.79, HBA 7, HBD 1, PSA 88.96, QED 0.72
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: GCLQMLGXNNHFSE-JXHGYLODSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 586.42 nM (pChEMBL 6.230000019073486)
Descriptors: MW 445.52, ALogP 3.39, HBA 6, HBD 1, PSA 76.07, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2CCc3ccccc3C2=O)CC1
InChIKey: NQKMYRGFSYIPHF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 407.56, ALogP 3.69, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cc2ccccc2cn1
InChIKey: AKIHQQGZUGZPDK-BJXGRRSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2n1
InChIKey: YJAZHMHKHAZEMM-BJXGRRSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 67.15 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cnc2ccccc2c1
InChIKey: LSUKIFCNOSCSGZ-BJXGRRSKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 148.23 nM (pChEMBL 6.829999923706055)
Descriptors: MW 496.56, ALogP 3.94, HBA 7, HBD 1, PSA 88.96, QED 0.55
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21
InChIKey: NBMBIEOUVBHEBM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.47, ALogP 2.85, HBA 6, HBD 0, PSA 73.02, QED 0.5
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CC(C)O
InChIKey: KPQZUUQMTUIKBP-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scintillation counting
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 185.18, ALogP 0.48, HBA 5, HBD 1, PSA 81.19, QED 0.55
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(C)nn3)C[C@]21C
InChIKey: VFXYGRWDLAQGRF-JQFXXIQLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 1.54, HBA 10, HBD 0, PSA 126.68, QED 0.5
Compound (SMILES): O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccc2ccccc2c1
InChIKey: KUNNDVWENYFGKD-QQZIBPAVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from kappa opioid receptor expressed in CHO cells
Measurement: Ki = 46.57 nM (pChEMBL 7.329999923706055)
Descriptors: MW 495.58, ALogP 4.54, HBA 6, HBD 1, PSA 76.07, QED 0.54
Compound (SMILES): O=C(Nc1ccc(-n2ccccc2=O)cn1)[C@H]1C[C@](O)(c2ccc(F)cc2F)CN1C(=O)Nc1ccc(Cl)cc1
InChIKey: BGECSWGTDIXGJY-QDPGVEIFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63207
Assay: Inhibition of rat F10a
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 565.96, ALogP 4.3, HBA 6, HBD 3, PSA 116.56, QED 0.33
Compound (SMILES): C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
InChIKey: ZMELOYOKMZBMRB-DLBZAZTESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.01, ALogP 3.98, HBA 5, HBD 0, PSA 65.86, QED 0.38
Compound (SMILES): CCn1cc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)nn1
InChIKey: WPEQHEAWQYBXFD-GRTRAUACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.52, ALogP 2.02, HBA 10, HBD 0, PSA 126.68, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(Cc4ccccc4)nn3)C[C@]21C
InChIKey: SSOSWXKDSKJGOL-YZKBGIJPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 523.59, ALogP 3.05, HBA 10, HBD 0, PSA 126.68, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3cn(COC(=O)C(C)(C)C)nn3)C[C@]21C
InChIKey: FSACLYXLVDMVBF-SLYCSCQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 547.61, ALogP 2.55, HBA 12, HBD 0, PSA 152.98, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3c[nH]nn3)C[C@]21C
InChIKey: WEHYIFKRVMCWNG-SYWBPTBASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.46, ALogP 1.53, HBA 9, HBD 1, PSA 137.54, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4c[nH]nn4)OC(=O)[C@H]3CC[C@]21C
InChIKey: WEHYIFKRVMCWNG-MPZWKKTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.46, ALogP 1.53, HBA 9, HBD 1, PSA 137.54, QED 0.56
Compound (SMILES): CCOc1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: NYRSJZZCKXOVET-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.63, QED 0.62
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(O)cc1
InChIKey: MABCNWUERFEOEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 376.41, ALogP 3.4, HBA 4, HBD 3, PSA 93.63, QED 0.64
Compound (SMILES): NC(=O)c1cc2c(-c3cccc(-c4ccccc4)c3)cnc(N)c2s1
InChIKey: FIFCMZNMAHBCDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 by HTRF assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 345.43, ALogP 4.31, HBA 4, HBD 2, PSA 82, QED 0.58
Compound (SMILES): C/C(=C\CNc1ncnc2[nH]cnc12)CO
InChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 219.25, ALogP 0.7, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1cccc(O)c1
InChIKey: GWVXQSBCYYKLHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.41, ALogP 3.4, HBA 4, HBD 3, PSA 93.63, QED 0.64
Compound (SMILES): COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O
InChIKey: KMXOCHBBGUIBEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.44, ALogP 3.41, HBA 5, HBD 3, PSA 102.86, QED 0.58
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c[nH]c2ccccc12
InChIKey: XCGXAWJRNVHWAI-NTEUORMPSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin)
Measurement: IC50 = 46.34 nM (pChEMBL 7.329999923706055)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: GLLJROCIIOPSCB-MQEOCOHRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by fluorescence polarization assay
Measurement: Kd = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1495.66
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(Oc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: CSQNPNFKEHMTBN-UQLAIIKNSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 506.58, ALogP 6.98, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(Oc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: OUAHCPZNWTVQRU-UQLAIIKNSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 506.58, ALogP 6.98, HBA 5, HBD 1, PSA 79.2, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3cccc(OCc4ccccc4)c3)S/C2=N\c2ccccc2)cc1
InChIKey: MPQXUNZUKGEJKK-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 520.61, ALogP 6.77, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C1=C(NCCS1(=O)=O)C3=O
InChIKey: KJMXEMKLXNMFIG-QFIPXVFZSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.45, ALogP 2.07, HBA 7, HBD 1, PSA 110.52, QED 0.69
Compound (SMILES): O=C1C=CC(=O)c2cc3c(cc21)CCCC3
InChIKey: DWXLNXHEUIUNRF-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 212.25, ALogP 2.5, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): O=C1c2cc3c(cc2C(=O)C2OC12)CCCC3
InChIKey: YVPMPBRRDXCSDN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 228.25, ALogP 1.71, HBA 3, HBD 0, PSA 46.67, QED 0.63
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(C)c2)C1
InChIKey: MCHOTIIDAJHLED-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 481.6, ALogP 5.35, HBA 6, HBD 4, PSA 111.96, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S/C2=N\c2ccccc2)cc1
InChIKey: VCPLDZSCCJZLMM-VFHDLGNDSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 520.61, ALogP 6.77, HBA 5, HBD 1, PSA 79.2, QED 0.26
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc4ccccc4c3)S/C2=N\c2ccccc2)cc1
InChIKey: YMCAFJIHSRLDLR-HZPABMAHSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of GST-tagged human LMW PTP1B IF1 isoform
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 464.55, ALogP 6.34, HBA 4, HBD 1, PSA 69.97, QED 0.35
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: TVPSEBODOVXBNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor transfected in CFO-K1 cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 398.94, ALogP 3.98, HBA 4, HBD 1, PSA 44.27, QED 0.61
Compound (SMILES): O=C1C2=C(C(=O)c3cc4c(cc31)CCCC4)S(=O)(=O)CCN2
InChIKey: IJQZTQOKRUWBKM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.37, ALogP 1.17, HBA 5, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): O=C1C2=C(C(=O)c3ccccc31)S(=O)(=O)CCN2
InChIKey: SSICNPWKJXVPBL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 263.27, ALogP 0.3, HBA 5, HBD 1, PSA 80.31, QED 0.73
Compound (SMILES): O=C1C2=C(C(=O)c3c(O)cccc31)S(=O)(=O)CCN2
InChIKey: NNNSREJQYFFZDA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.27, ALogP 0, HBA 6, HBD 2, PSA 100.54, QED 0.69
Compound (SMILES): CCCN1CCC=C(c2ccc(Nc3nc(Nc4ccccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1
InChIKey: JVXJTJQMTBZMJY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.6, ALogP 5.05, HBA 7, HBD 4, PSA 121.19, QED 0.26
Compound (SMILES): COC(=O)c1cccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZFAVZYVAYDNLNT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.41, ALogP 3.56, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C1C=C(NCCO)C(=O)c2ccccc21
InChIKey: HDOTXWTUYIFUQH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 217.22, ALogP 0.53, HBA 4, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): CC1=C(NCCO)C(=O)c2ccccc2C1=O
InChIKey: IKXJMZTUOAVWRA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed in Escherichia coli BL21(DE3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.25, ALogP 0.92, HBA 4, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): CCCN1CCCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)C1
InChIKey: LZOWLPPKVLNYEG-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): CCCN1CCC(c2ccc(Nc3nc(Nc4cc(F)ccc4C(N)=O)c4cc[nH]c4n3)c(OC)c2)CC1
InChIKey: UKKOZAHWQFYYRW-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Bos taurus
UniProt: P28327
Assay: Displacement of BODIPY TR-ADP from bovine GRK1 (1 to 535 residues) preincubated for 10 mins followed by compound addition and measured after 10 to 15 mins by fluorescence polarization displacement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.61, ALogP 5.28, HBA 7, HBD 4, PSA 121.19, QED 0.24
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CC/C1=C\c1ccc(F)cc1
InChIKey: CKZMWJORQGFJMR-JOBJLJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 3469 nM (pChEMBL 5.460000038146973)
Descriptors: MW 296.32, ALogP 4.79, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): O=C1/C(=C/c2ccccc2Br)CC/C1=C\c1ccccc1Br
InChIKey: VRZWMEJYNBXWDD-JOBJLJCHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 418.13, ALogP 6.04, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCc3ccccc3C2=O)CC1
InChIKey: BKLNFYXUBNZNOT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): O=C1c2ccccc2CCCN1CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: LVXZELAZCGYHRC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 432.4, ALogP 4.59, HBA 3, HBD 0, PSA 26.79, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3ccccc3C2=O)CC1
InChIKey: UIFXLMHCLOJOQC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH-23390 from dopamine D1 receptor in pig striatal membranes
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 393.53, ALogP 3.3, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)CCC/C1=C\c1ccc(F)cc1
InChIKey: STPNBQOTKFPYEG-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of 11beta-HSD1 in Sprague-Dawley rat leydig cells at 100 uM
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 310.34, ALogP 5.18, HBA 1, HBD 0, PSA 17.07, QED 0.7
Compound (SMILES): O=C1NC(=O)c2ccc(I)cc2/C1=C/NCc1ccc(-c2ccoc2)c(O)c1
InChIKey: CUISPPCDYZFGCY-ZDLGFXPLSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.26, ALogP 3.66, HBA 5, HBD 3, PSA 91.57, QED 0.3
Compound (SMILES): Cc1cc(N)nc(CC(C)F)c1
InChIKey: MBHRCNFCHFHUKZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 168.22, ALogP 1.87, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CCCF)c1
InChIKey: UWBOFUBWKXYIJF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human recombinant nNOS using 1 mM NADH and 2 uM L-arginine after 30 mins
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 168.21, ALogP 1.87, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): Cc1cc(C)n(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)n1
InChIKey: OFAZWNGNAATRSH-GWCXRDAXSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 658.86, ALogP 1.43, HBA 10, HBD 5, PSA 197.82, QED 0.15
Compound (SMILES): Cc1nc(COC(=O)N[C@@H](CS(C)(=O)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)NCC(C)C)C(C)C)c(C)o1
InChIKey: UDROXIDKAFGJQP-ACAMQMCKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 659.85, ALogP 1.76, HBA 10, HBD 5, PSA 206.03, QED 0.15
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: NMNZCBCNNBOZGJ-MTXKAQRHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 864.1, ALogP 6, HBA 9, HBD 5, PSA 186.32, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
InChIKey: KMAMPFGXPHTYPQ-KMHPXQNHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 assessed as phenacetin O-deethylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 805.03, ALogP 6.38, HBA 7, HBD 4, PSA 153.2, QED 0.1
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: HPLZVLGCPPHPFD-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 9833 nM (pChEMBL 5.010000228881836)
Descriptors: MW 356.4, ALogP 1.81, HBA 4, HBD 0, PSA 74.76, QED 0.78
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: ZPKCBEFUDFBHGK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 404.45, ALogP 2.43, HBA 5, HBD 0, PSA 105.27, QED 0.57
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCC4)ccc32)cc1
InChIKey: FBRPJIVSTMGXJF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.48, ALogP 2.44, HBA 6, HBD 0, PSA 114.5, QED 0.53
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIKey: RAEYMJUJEXDUSW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 473.34, ALogP 3.74, HBA 5, HBD 0, PSA 105.27, QED 0.5
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: COMPSSLDEBYAIL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 671 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.48, ALogP 2.82, HBA 5, HBD 0, PSA 105.27, QED 0.56
Compound (SMILES): COc1ccc(CC(=O)[C@@H](N)Cc2c[nH]cn2)cc1.Cl.Cl
InChIKey: DKJJRCUVPIGTNL-GXKRWWSZSA-N
Target: Histidinol dehydrogenase, chloroplastic (SINGLE PROTEIN), Brassica oleracea var. capitata
UniProt: P24226
Assay: Inhibition of Brassica oleracea (cabbage) histidinol dehydrogenase pre-incubated for 10 min before substrate histidinol addition by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 259.31, ALogP 1.1, HBA 4, HBD 2, PSA 81, QED 0.81
Compound (SMILES): OC[C@H]1CN(Cc2ccccc2)CCCN1Cc1ccccc1
InChIKey: WWYPEUUJEKQBLS-HXUWFJFHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 2.76, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): COC(CN1CCCN(Cc2ccccc2)[C@@H](CO)C1)OC
InChIKey: DPWJZQJZQFPBJA-MRXNPFEDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from kappa opioid receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 1.17, HBA 5, HBD 1, PSA 45.17, QED 0.77
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4cccnn4)c4ccccc43)c(Cl)c2)n1
InChIKey: GPBATYISDDVOGP-KQWNVCNZSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor expressed in CHO cells assessed as increase in cAMP level
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 548.98, ALogP 5.01, HBA 6, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): COc1ccc(CN2C(=O)C(=C(C#N)C#N)c3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: NTYVQLJOENRPJL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.5, ALogP 2.83, HBA 6, HBD 0, PSA 114.5, QED 0.51
Compound (SMILES): Oc1ccc(CNCc2ccccc2)c2cccnc12
InChIKey: CKFSZNNHRZDPJV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.33, ALogP 3.23, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1
InChIKey: AJFFBPZYXRNAIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB2 receptor expressed in HEK293 cells
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 557.22, ALogP 4.74, HBA 5, HBD 1, PSA 59.39, QED 0.47
Compound (SMILES): CC(C)C(=O)/N=C(\N)NCCCc1c[nH]cn1
InChIKey: GCEYKTZXUXSFFO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in insect Sf9 cells co-expressing Gialpha2, Gbeta1gamma2 and RGS4 assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 237.31, ALogP 0.43, HBA 2, HBD 3, PSA 96.16, QED 0.39
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: ZKIZBXWHVOAQQX-SDBHATRESA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 353.81, ALogP 1.04, HBA 8, HBD 3, PSA 105.32, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: GWUOJELSUSGGDU-IDTAVKCVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 388.26, ALogP 1.69, HBA 8, HBD 3, PSA 105.32, QED 0.54
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: PVJGDYDNVNCGBT-STHLEMNDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 379.85, ALogP 1.28, HBA 8, HBD 3, PSA 105.32, QED 0.69
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: JCAVHDDDZIXFHB-NNBIHLJJSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.29, ALogP 1.94, HBA 8, HBD 3, PSA 105.32, QED 0.52
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: NLIFRXPNXHCYSY-QTDMDRALSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.84, ALogP 1.43, HBA 8, HBD 3, PSA 105.32, QED 0.7
Compound (SMILES): N#CC(C#N)=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)N3CCCC3)cc21
InChIKey: YMJGKYJHZYOMPL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of fluorogenic product by fluorometric assay
Measurement: IC50 = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 487.37, ALogP 4.13, HBA 5, HBD 0, PSA 105.27, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: GHKVAAPTNWFDFP-ROMFRFKVSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.28, ALogP 2.08, HBA 8, HBD 3, PSA 105.32, QED 0.53
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: KJRVCYQOURUJNS-JCGITXMQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.88, ALogP 1.67, HBA 8, HBD 3, PSA 105.32, QED 0.68
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: MCWKNNFERCKYEZ-JJSDLRPOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.32, ALogP 2.33, HBA 8, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: SKEFGDREBIAUKI-HAXDFEGKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 2.73, HBA 9, HBD 3, PSA 105.32, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: XRENBVUKDQUOEX-AEVYOOLXSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.97, ALogP 3.38, HBA 9, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): CCCOc1cnc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O
InChIKey: DXMZEMWEDCPBNA-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 479.27, ALogP 2.58, HBA 6, HBD 3, PSA 100.55, QED 0.33
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: DCVDKKGXPNGVFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.43, ALogP 4.82, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(Br)cc(C(F)(F)F)c2)CC1
InChIKey: LDORSZCZJLCJQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.33, ALogP 4.56, HBA 3, HBD 0, PSA 57.69, QED 0.52
Compound (SMILES): COC(=O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: GJGRAMGTQURCNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.47, ALogP 3.59, HBA 5, HBD 0, PSA 83.99, QED 0.43
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: DVPAFQJRBKXLSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.5, ALogP 4.68, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)O)c4ccccc43)c(Cl)c2)n1
InChIKey: WWYOUXCBBIIJAP-AQTBWJFISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human V2 receptor expressed in CHO cells assessed as increase in cAMP level
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 457.86, ALogP 4.99, HBA 4, HBD 1, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)n1
InChIKey: XKZZIPLEGIRBDK-HKWRFOASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 by fluorescent P450 inhibition assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 500.93, ALogP 4.01, HBA 5, HBD 2, PSA 87.46, QED 0.52
Compound (SMILES): COc1c(OCCF)cccc1[C@H](O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: QCFZUTYIUYQTPW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human cloned 5-HT2C receptor by competitive binding experiment
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.49, ALogP 4.17, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: HVJOIRMQZXEGPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human cloned 5-HT2C receptor by competitive binding experiment
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.47, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CFYAUZPZSBAQNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human cloned 5-HT2C receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 432.49, ALogP 3.94, HBA 6, HBD 1, PSA 85.07, QED 0.45
Compound (SMILES): COc1c(OCCF)cccc1C(O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: MJKRYUCQHJLOIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human cloned 5-HT2C receptor by competitive binding experiment
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 401.52, ALogP 4.34, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: JBKILIGSDAQHSL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.27, ALogP 4.24, HBA 5, HBD 1, PSA 73.47, QED 0.33
Compound (SMILES): Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21
InChIKey: NZVVXITYPLCRRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 424.82, ALogP 3.78, HBA 5, HBD 2, PSA 84.47, QED 0.49
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: HLCHODGVFAWXHE-CSOSIKBCSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 3.12, HBA 9, HBD 3, PSA 105.32, QED 0.48
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: BCVLVMKKFUPZOJ-WJUSGVQTSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.99, ALogP 3.77, HBA 9, HBD 3, PSA 105.32, QED 0.35
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CC4CCC3C4)ncnc21
InChIKey: NHVSFMHVXXRXTK-FKVZXCLDSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.59, ALogP 3.37, HBA 9, HBD 3, PSA 105.32, QED 0.46
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CSc2ccccc2F)O[C@H]1n1cnc2c(NC3CC4CCC3C4)nc(Cl)nc21
InChIKey: HBQQLUQZBVQYNK-OHNWYQNPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.03, ALogP 4.02, HBA 9, HBD 3, PSA 105.32, QED 0.33
Compound (SMILES): CC(C(=O)N1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: JVRUXONLQGYKBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human recombinant CB1R expressed in CHO cells assessed as increase in forskolin-stimulated cAMP level
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.35, ALogP 4.65, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(C3CC3)cc(C(F)(F)F)c2)CC1
InChIKey: GZZYLEZVFVDDCG-FCHUYYIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2R expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.53, ALogP 5.24, HBA 3, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc(C)cc2)CC1
InChIKey: PPXOTGGYVKBLCQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human cloned 5-HT2C receptor by competitive binding experiment
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.51, ALogP 4.49, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): COc1ccc(CCN2CCC(C(O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: YTQJBBJHLKKOLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human cloned 5-HT2C receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 4.04, HBA 5, HBD 1, PSA 51.16, QED 0.63
Compound (SMILES): COc1c(OCCF)cccc1C(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VSDLSICGFMFZRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human cloned 5-HT2C receptor by competitive binding experiment
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.48, ALogP 4.09, HBA 6, HBD 0, PSA 81.91, QED 0.32
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)c3cccc(OCCF)c3OC)CC2)cc1
InChIKey: GWHHZSAHAOWCRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human cloned 5-HT2C receptor by competitive binding experiment
Measurement: Ki = 9417 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.51, ALogP 4.19, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): COc1cccc2c(C3=C(c4cn(C)c5cc(Cl)c(F)cc45)C(=O)NC3=O)coc12
InChIKey: IATKMBHPUAENLP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 424.82, ALogP 4.29, HBA 5, HBD 1, PSA 73.47, QED 0.5
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-]
InChIKey: MVYUVZORWYSLPK-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M1 receptor expressed in CHO cells coexpressing Gqi5 by scintillation proximity assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 428.6, ALogP 5.39, HBA 2, HBD 1, PSA 29.46, QED 0.38