lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2cc(-c3ccco3)ccc21
InChIKey: SHZJAELKZBRDDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 474.6, ALogP 5.86, HBA 5, HBD 2, PSA 84.47, QED 0.42
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: BWLJNWKRNQHRNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 392.54, ALogP 4.89, HBA 3, HBD 1, PSA 51.1, QED 0.71
Compound (SMILES): COc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
InChIKey: LACXQCASFRBULF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3443 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.43, ALogP 3.24, HBA 3, HBD 2, PSA 71.19, QED 0.89
Compound (SMILES): CCCCCOc1cccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[nH]c12
InChIKey: WISXXMDPHANXTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.54, ALogP 4.8, HBA 3, HBD 2, PSA 71.19, QED 0.65
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2c(-c3ccccc3)cccc2c1=O
InChIKey: KLLYZIMCEWAWBM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 398.51, ALogP 4.89, HBA 2, HBD 2, PSA 61.96, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: DKJPOZOEBONHFS-ZLUOBGJFSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 158489.32 nM (pChEMBL 3.799999952316284)
Descriptors: MW 275.26, ALogP -2.12, HBA 5, HBD 5, PSA 158.82, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)N[C@H](C)C(=O)O
InChIKey: DEFJQIDDEAULHB-IUYQGCFVSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 269153.48 nM (pChEMBL 3.569999933242798)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](C)N)C(=O)O
InChIKey: RSIYBPVKRVHPQK-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 202.25, ALogP 0.09, HBA 3, HBD 3, PSA 92.42, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O
InChIKey: RFJNDTQGEJRBHO-DCAQKATOSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.39, ALogP 0.09, HBA 4, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: JKAICUSYGPDIQN-XRBOHMRVSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 549540.87 nM (pChEMBL 3.259999990463257)
Descriptors: MW 332.36, ALogP -2.71, HBA 6, HBD 6, PSA 170.85, QED 0.28
Compound (SMILES): C[C@H](NC(=O)[C@@H](C)N)C(=O)O
InChIKey: DEFJQIDDEAULHB-DMTCNVIQSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 128824.96 nM (pChEMBL 3.890000104904175)
Descriptors: MW 160.17, ALogP -1.08, HBA 3, HBD 3, PSA 92.42, QED 0.49
Compound (SMILES): CSCC[C@@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: VWWGEKCAPBMIFE-WOPDTQHZSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 411.62, ALogP 0.63, HBA 7, HBD 4, PSA 121.52, QED 0.33
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O
InChIKey: MVORZMQFXBLMHM-QWRGUYRKSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 3090295.43 nM (pChEMBL 2.509999990463257)
Descriptors: MW 340.38, ALogP -1.91, HBA 6, HBD 6, PSA 176.22, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
InChIKey: BGBSPVFXZOFULX-CBAPKCEASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.31, ALogP -0.79, HBA 4, HBD 4, PSA 121.52, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCN)NCc1ccccc1)C(=O)O
InChIKey: WROHEEWGHOBBCT-JSGCOSHPSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.39, ALogP 0.86, HBA 4, HBD 4, PSA 104.45, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: ZTYHXBUDOSNOCB-WEVVVXLNSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 301.77, ALogP 4.01, HBA 3, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): Cl.N[C@@H](CC(=O)NC12CC3CC(CC(O)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: WWJNMAGTKFZUFP-YCDFHZIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.49, ALogP 1.45, HBA 4, HBD 3, PSA 95.66, QED 0.73
Compound (SMILES): N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1
InChIKey: ZKIQFLSGMMYCGS-SANMLTNESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N[C@@H](CCC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: GFFAOQCEKGMTGV-YCBFMBTMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 assessed as pNA release from Gly-Pro-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.61, ALogP 3.85, HBA 4, HBD 1, PSA 69.88, QED 0.52
Compound (SMILES): O=C1NC(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)S1
InChIKey: MFIRMNDQUFKHHE-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 39890 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.03, ALogP 3.24, HBA 4, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): CCCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: QXAZOMDGGRSJGD-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 10580 nM (pChEMBL 4.980000019073486)
Descriptors: MW 264.37, ALogP 2.69, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): O=C1NC(=O)/C(=N\c2ccc(C(=O)O)cc2)S1
InChIKey: PUYQOTXOCXAMHG-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conversion to fluorescent metabolite 4-hydroxyquinoline by fluorimetry
Measurement: IC50 = 37260 nM (pChEMBL 4.429999828338623)
Descriptors: MW 250.24, ALogP 1.4, HBA 5, HBD 2, PSA 95.83, QED 0.83
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2c3c(sc21)CCCC3)C(=O)O
InChIKey: XUGDTWLLDWSJQZ-ZETCQYMHSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.35, ALogP 0.04, HBA 6, HBD 3, PSA 118.18, QED 0.74
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2ccsc21)C(=O)O
InChIKey: MEJFUKWFAQPACJ-YFKPBYRVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2 expressed in Sf9 cells
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): N[C@@H](Cn1c(=O)n(Cc2ccsc2C(=O)O)c(=O)c2sccc21)C(=O)O
InChIKey: ASIMEDXKJYQTKT-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat GluK1 expressed in Sf9 cells
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 395.42, ALogP 0.44, HBA 9, HBD 3, PSA 144.62, QED 0.55
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07824
Assay: Inhibition of N-terminal hexa-histidine tagged thrombin-cleavable rat arginase 1 expressed in Escherichia coli DE3 cells measured after 90 mins by colorimetric urea assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 174.99
Compound (SMILES): CC(N)(CCCCB(O)O)C(=O)O
InChIKey: VJCNFQNUKLFMMR-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to human arginase 1 using L-arginine as substrate by surface plasmon resonance assay
Measurement: Kd = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 189.02
Compound (SMILES): CCCCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: ZISOEDFMAVZYAD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH assessed as reduction in [14C]oleamide conversion to oleic acid by Lineweaver-Burk plot analysis
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 274.36, ALogP 4.55, HBA 4, HBD 0, PSA 55.99, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cc(NC[C@H](O)c3ccccc3)ncn2)cc1Cl
InChIKey: MOEQPDYTFQLEOK-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 369.85, ALogP 4.34, HBA 5, HBD 2, PSA 67.27, QED 0.65
Compound (SMILES): CC(C)(O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIKey: DBZMCSVIITXLCC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK-499 from human ERG
Measurement: Ki = 1254 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.92, ALogP 5.97, HBA 6, HBD 1, PSA 72.04, QED 0.41
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MLHJIOFPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC2CCC2)N3C)cc1
InChIKey: LBLVIDUIWXYVNG-AITUJVMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.44, ALogP 3.66, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCc1cc([C@H]2[C@@H](c3ccc(C)cc3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-XFKSJGNHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccc(Cl)cc4)no2)N3C)cc1
InChIKey: MUVQRHMVRFZUGP-IKJKNFHUSA-N
Target: Integrin alpha-5/Neuronal acetylcholine receptor subunit alpha-3/Neuronal acetylcholine receptor subunit beta-2/Neuronal acetylcholine receptor subunit beta-4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity against human ganglionic alpha3beta4alpha5beta2 nAChR in SHSY5Y cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)on2)cc1
InChIKey: MZBDCJWEXVZTQQ-AYEZKCMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.93, ALogP 5.74, HBA 4, HBD 0, PSA 38.5, QED 0.55
Compound (SMILES): Cc1cc2nc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)[nH]c2cc1C
InChIKey: ZONWPEAFLDQJPL-KKXYHZGYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 379.94, ALogP 5.57, HBA 2, HBD 1, PSA 31.92, QED 0.63
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VMITZEMDDZVHBZ-XNISGKROSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@@H]2CC[C@H]1N2
InChIKey: YBVYVIFNGYOFSX-MXYBEHONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.79, ALogP 3.05, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1cc([C@H]2[C@@H](c3ccc(Cl)c(C)c3)C[C@@H]3CC[C@H]2N3C)on1
InChIKey: ZSEXNBSYJGXEIW-MGTHKWJCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.86, ALogP 4.68, HBA 3, HBD 0, PSA 29.27, QED 0.8
Compound (SMILES): Cc1cc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(-c4ccccc4)no2)N3C)ccc1Cl
InChIKey: QGJBJCQWBZDANK-WGWURMLHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-UGQVUOCMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-VIRABCJISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity against human alpha4beta2 nAChR in SHEP1 cells assessed as inhibition of carbamylcholine induced 86Rb+ efflux
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1ccccc1
InChIKey: FTWUXYZHDFCGSV-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 2.26, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): O=C(Sc1ccccc1)C(=O)Sc1ccccc1
InChIKey: DXJDWUINGZAXHY-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 274.37, ALogP 3.62, HBA 4, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(Oc1ccccc1)C(=O)Oc1ccccc1
InChIKey: ULOZDEVJRTYKFE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 242.23, ALogP 2.2, HBA 4, HBD 0, PSA 52.6, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)C(=O)Cc1ccccc1
InChIKey: XKBQRCUXXCGCMC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.29, ALogP 2.61, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): O=C(C(=O)C(Br)c1ccccc1)C(Br)c1ccccc1
InChIKey: WZJCXRWEUWNMAM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 396.08, ALogP 4.4, HBA 2, HBD 0, PSA 34.14, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)C(=O)C(Br)c1ccccc1
InChIKey: KQHRIMHWYMGKFO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 317.18, ALogP 3.5, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(=O)C(=O)CC
InChIKey: KVFQMAZOBTXCAZ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 114.14, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CCCC(=O)C(=O)CCC
InChIKey: XYZAPOXYXNIBEU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 17780 nM (pChEMBL 4.75)
Descriptors: MW 142.2, ALogP 1.72, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCCCC(=O)C(=O)CCCC
InChIKey: JWBLHPVQAOSXRF-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 170.25, ALogP 2.51, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCCCCC(=O)C(=O)CCCCC
InChIKey: HGPCKXFCLDLIFH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 198.31, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CCCCCCC(=O)C(=O)CCCCCC
InChIKey: ZSKKAJLPNIHYRI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 226.36, ALogP 4.07, HBA 2, HBD 0, PSA 34.14, QED 0.39
Compound (SMILES): CCCCCCCC(=O)C(=O)CCCCCCC
InChIKey: CWRWTVQQOXCDEU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 254.41, ALogP 4.85, HBA 2, HBD 0, PSA 34.14, QED 0.35
Compound (SMILES): CCCCCCCCC(=O)C(=O)CCCCCCCC
InChIKey: YSDLVQIOIXINJC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 282.47, ALogP 5.63, HBA 2, HBD 0, PSA 34.14, QED 0.29
Compound (SMILES): CCC(=O)C(=O)c1ccccc1
InChIKey: PIRWSGXNBGFLEA-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 162.19, ALogP 1.85, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): CCCC(=O)C(=O)c1ccccc1
InChIKey: PPUJONYIVOFJLM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 176.21, ALogP 2.24, HBA 2, HBD 0, PSA 34.14, QED 0.52
Compound (SMILES): CCCCC(=O)C(=O)c1ccccc1
InChIKey: SFNCJWNDARNDSM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 190.24, ALogP 2.63, HBA 2, HBD 0, PSA 34.14, QED 0.53
Compound (SMILES): CCCCCC(=O)C(=O)c1ccccc1
InChIKey: BEBNXVWFUWXUIB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 204.27, ALogP 3.02, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): CCCCCCC(=O)C(=O)c1ccccc1
InChIKey: NWTOGXOYOXREQL-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition of rabbit liver carboxylesterase using o-nitrophenyl acetate as substrate after for 5 mins by spectrophotometry
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 218.3, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.4
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O.Cl
InChIKey: CKXIKLPAAUCJFU-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat spleen incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 349.43, ALogP 2.88, HBA 4, HBD 2, PSA 91.11, QED 0.74
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(/C=C/C(N)=O)ccc2c1=O.Cl
InChIKey: COYJMGWSZHWPCJ-LBEJWNQZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibition of DPP4 in rat spleen incubated for 60 mins using H-lys-Ala-pNA.2HCl substrate
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 375.47, ALogP 3.28, HBA 4, HBD 2, PSA 91.11, QED 0.65
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCc4ccccc4C3)n2)c1
InChIKey: ZNZCGEXKQOUCKF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of 30% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.42, ALogP 3.14, HBA 6, HBD 2, PSA 83.04, QED 0.74
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIKey: UNKLXLHKQLTRFB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.53, ALogP 5.09, HBA 7, HBD 2, PSA 92.27, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 by fluorescent-based live-cell assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)n2)c1C
InChIKey: SSYPIIPRUWAYCB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.5, ALogP 4.95, HBA 7, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: JFTTWRHSUYMBCX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.5, ALogP 4.83, HBA 8, HBD 2, PSA 101.5, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: LWTPHINMYBPWKW-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine induced [35S]GTPgammaS binding
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 327.43, ALogP 2.7, HBA 5, HBD 0, PSA 47.36, QED 0.77
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1
InChIKey: DNVBBWNTRFFIHW-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine induced [35S]GTPgammaS binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1.Cl
InChIKey: WJUJICMNSMPLLG-PFEQFJNWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3CC3c3ccccc3)C(=O)C2C1
InChIKey: TWDSYKIINURWKN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene expression
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: TWDSYKIINURWKN-VJTSUQJLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): O=C(Nc1cccc(Cl)c1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: XRMMCTRJDOBPAE-JLSDUUJJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.33, ALogP 4.03, HBA 3, HBD 1, PSA 72.96, QED 0.71
Compound (SMILES): O=C(Nc1c(Cl)cc(F)cc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: CEQYKGMKRAILAB-JLSDUUJJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.32, ALogP 4.17, HBA 3, HBD 1, PSA 72.96, QED 0.68
Compound (SMILES): N#Cc1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1
InChIKey: IKVPZWMBHFZWES-MNEFBYGVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 484.34, ALogP 3.9, HBA 4, HBD 1, PSA 96.75, QED 0.67
Compound (SMILES): CN(C)C(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1
InChIKey: QZCVQRVVICEEFU-UXPWSPDFSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.41, ALogP 3.73, HBA 4, HBD 1, PSA 93.27, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1
InChIKey: NHMANSSYHODKLI-MNEFBYGVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 537.43, ALogP 3.43, HBA 5, HBD 1, PSA 107.1, QED 0.6
Compound (SMILES): O=C(Nc1cccnc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: KTUAMYOQSDFRNT-PUHATCMVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.53, ALogP 3.79, HBA 4, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: VKKSTFWZGBMPED-PUHATCMVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.97, ALogP 4.44, HBA 4, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c1
InChIKey: RKZIYEGUDVQRLL-NHTMILBNSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.54, ALogP 3.66, HBA 5, HBD 1, PSA 109.64, QED 0.56
Compound (SMILES): O=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: LETJYZXNYCRDPZ-GIVPXCGWSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 473.56, ALogP 3.85, HBA 5, HBD 1, PSA 85.85, QED 0.58
Compound (SMILES): O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: TWMLIINATAHGQX-HKBOAZHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.51, ALogP 2.91, HBA 5, HBD 1, PSA 90.78, QED 0.61
Compound (SMILES): O=C(Nc1ccnn1-c1cccc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: WFNQQDXSPYQWJZ-HKBOAZHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 490.95, ALogP 3.56, HBA 5, HBD 1, PSA 90.78, QED 0.57
Compound (SMILES): O=C(Nc1ccnn1-c1cccc(F)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIKey: CSFRZGLSUQFFQY-HKBOAZHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.5, ALogP 3.05, HBA 5, HBD 1, PSA 90.78, QED 0.59
Compound (SMILES): C[C@]12CN(C(=O)Nc3ccccc3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: KKLDDEYDXMGNQG-OBZNHSRCSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 480.57, ALogP 4.78, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): C[C@@]12CN(C(=O)Nc3ccccc3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: KKLDDEYDXMGNQG-APJNYFBKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 480.57, ALogP 4.78, HBA 3, HBD 1, PSA 72.96, QED 0.55
Compound (SMILES): C[C@@]12CN(C(=O)Nc3ccnn3-c3ccccc3)CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: SWQLTIWVDZKVMH-SWYRRKHMSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.53, ALogP 3.3, HBA 5, HBD 1, PSA 90.78, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FAFWNGSTCOBJKT-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 470.53, ALogP 4.54, HBA 6, HBD 1, PSA 81, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: JMJJALVWBXMBRZ-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2cc(Cl)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: FGWQXWPDBISCQU-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: IIWBXJIMFARCEB-NRFANRHFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIKey: WMUFBYGHMKJROO-QFIPXVFZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]-PGE2 from mouse EP3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.55, ALogP 4.55, HBA 7, HBD 1, PSA 90.23, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIKey: CLCVZIUBJHRUGU-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 484.55, ALogP 4.85, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: VVMZTWUJULFMLF-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1F
InChIKey: ISOIWEXRGUWTEX-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced cAMP accumulation after 10 mins by enzyme immunoassay in the presence of 0.1% BSA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 488.52, ALogP 4.68, HBA 6, HBD 1, PSA 81, QED 0.42
Compound (SMILES): CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1)C(=O)O
InChIKey: OBNPHXKERYVVBP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.5, ALogP 4.93, HBA 3, HBD 1, PSA 74.68, QED 0.52
Compound (SMILES): CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2O)cc1)C(=O)O
InChIKey: ALEJRJSBSGWGCD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.5, ALogP 4.63, HBA 4, HBD 2, PSA 94.91, QED 0.5
Compound (SMILES): CCC(Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O
InChIKey: CYBICBBHMXTCRI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 457.53, ALogP 4.93, HBA 4, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
InChIKey: PMFWRAGPLVIDGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.55, ALogP 5.32, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
InChIKey: ZPSPDBLGNWMFEX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.58, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): CCCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(CC(CC)C(=O)O)cc1
InChIKey: LZBUJINCDZYEQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 499.61, ALogP 6.1, HBA 4, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): CC[C@@H](Cc1ccc(CCc2ccc(N3C(=O)c4ccccc4C3=O)cc2OC)cc1)C(=O)O
InChIKey: CYBICBBHMXTCRI-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.53, ALogP 4.93, HBA 4, HBD 1, PSA 83.91, QED 0.46
Compound (SMILES): CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1
InChIKey: PMFWRAGPLVIDGB-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 471.55, ALogP 5.32, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@@H](CC)C(=O)O)cc1
InChIKey: PMFWRAGPLVIDGB-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.55, ALogP 5.32, HBA 4, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): CCCOc1cc(N2C(=O)c3ccccc3C2=O)ccc1CCc1ccc(C[C@H](CC)C(=O)O)cc1
InChIKey: ZPSPDBLGNWMFEX-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 after 8 hrs by luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.58, ALogP 5.71, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCC(=O)O)nc(NCC(=O)O)n2)cc1
InChIKey: CVLMJECCNYASFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 397.37, ALogP -0.74, HBA 10, HBD 6, PSA 209.52, QED 0.31
Compound (SMILES): COC(=O)CNc1nc(NCC(=O)OC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: AXBFLIXVCSHIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 425.43, ALogP -0.57, HBA 12, HBD 4, PSA 187.52, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCCC(=O)O)nc(NCCC(=O)O)n2)cc1
InChIKey: XJZRUGDMZXEYRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.43, ALogP 0.04, HBA 10, HBD 6, PSA 209.52, QED 0.28
Compound (SMILES): CC(Nc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1)C(=O)O
InChIKey: NUUXUVVOXGUCCK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 372.79, ALogP 0.8, HBA 8, HBD 4, PSA 160.19, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NC(CO)C(=O)O)n2)cc1
InChIKey: HKJIJKJMKVDJQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.79, ALogP -0.23, HBA 9, HBD 5, PSA 180.42, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Cl)nc(NCCCCO)n2)cc1
InChIKey: ICQYVLLDBMIBQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.84, ALogP 1.1, HBA 8, HBD 4, PSA 143.12, QED 0.5