lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-OAHLLOKOSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-LLVKDONJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: XSFJVAJPIHIPKU-XWCQMRHXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 2.27, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to ETA receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: MHIGBKBJSQVXNH-IWVLMIASSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): Cn1ccnc1S
InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 114.17, ALogP 0.71, HBA 3, HBD 1, PSA 17.82, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
InChIKey: MXTLAHSTUOXGQF-UHFFFAOYSA-O
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 338.38, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VTRAEEWXHOVJFV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.51, ALogP 3.66, HBA 7, HBD 3, PSA 129.81, QED 0.38
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
InChIKey: IWVCMVBTMGNXQD-PXOLEDIWSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): C[C@H](N/C(=N/c1ccncc1)NC#N)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-JTQLQIEISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 245.33, ALogP 2.16, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
InChIKey: JOMHSQGEWSNUKU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.68, ALogP 4.02, HBA 6, HBD 1, PSA 64.09, QED 0.62
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)[C@H]1C5
InChIKey: YJWDKWRVFJZBCJ-QVJDATKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membranes.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 403.48, ALogP 2.14, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WXOUFNFMPVMGFZ-BDQAUFNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO cell membranes
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.52, ALogP 3.22, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: NDAZATDQFDPQBD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to Hsp90 after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 465.55, ALogP 4.13, HBA 7, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: GVNQGVLYSOUCNH-VQHVLOKHSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.36, ALogP 2.35, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SNHRLVCMMWUAJD-SUYDQAKGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.59, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.57
Compound (SMILES): CCCCC1(CC)C(=O)NC(=O)NC1=O
InChIKey: STDBAQMTJLUMFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.94, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1Cl
InChIKey: OSDLLIBGSJNGJE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 156.61, ALogP 2.66, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 346.47, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.45, ALogP 1.99, HBA 5, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: WDJUZGPOPHTGOT-XUDUSOBPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 764.95, ALogP 3.25, HBA 13, HBD 5, PSA 182.83, QED 0.19
Compound (SMILES): CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: WJOHZNCJWYWUJD-IUGZLZTKSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 494.53, ALogP 2.94, HBA 7, HBD 1, PSA 99.13, QED 0.6
Compound (SMILES): O=C(O)CO
InChIKey: AEMRFAOFKBGASW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.05, ALogP -0.94, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
InChIKey: IQPSEEYGBUAQFF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.38, ALogP 2.88, HBA 6, HBD 1, PSA 92.32, QED 0.63
Compound (SMILES): COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
InChIKey: SUBDBMMJDZJVOS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.9, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: YNDXUCZADRHECN-JNQJZLCISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 2.42, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
InChIKey: YRRAGUMVDQQZIY-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.29
Compound (SMILES): C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-AUKWTSKRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) by Alpha Screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3
InChIKey: AVAQRWVGWWNBIN-CUAUGLLKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 578.61, ALogP 5.01, HBA 10, HBD 4, PSA 136.3, QED 0.26
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-QSOFNFLRSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 8960 nM (pChEMBL 5.050000190734863)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: BXNANOICGRISHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.77, ALogP 4.43, HBA 6, HBD 0, PSA 57.9, QED 0.56
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1
InChIKey: VHKBTPQDHDSBSP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 channel expressed in HEK293 cells at -100 mV by patch clamp method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 357.79, ALogP 4.87, HBA 4, HBD 1, PSA 60.7, QED 0.71
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIKey: WKEMJKQOLOHJLZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.47, ALogP 2.2, HBA 3, HBD 1, PSA 56.41, QED 0.88
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): S=C(S)N1CCCC1
InChIKey: VSWDORGPIHIGNW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
InChIKey: METQSPRSQINEEU-HXCATZOESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.5, ALogP 4.31, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChIKey: PWVXXGRKLHYWKM-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.53, ALogP 3.82, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): N/N=c1/cc2c(n[nH]1)CCN(C(=O)c1ccccc1)C2
InChIKey: ALAXZYHFVBSJKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.31, ALogP 0.38, HBA 4, HBD 2, PSA 87.37, QED 0.58
Compound (SMILES): CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: RSEPBGGWRJCQGY-RBRWEJTLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.51, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-LLVKDONJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: XSFJVAJPIHIPKU-XWCQMRHXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 434.5, ALogP 2.27, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: MHIGBKBJSQVXNH-IWVLMIASSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): Cn1ccnc1S
InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 114.17, ALogP 0.71, HBA 3, HBD 1, PSA 17.82, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
InChIKey: MXTLAHSTUOXGQF-UHFFFAOYSA-O
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Antagonist activity at TRPC5 (unknown origin)
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 338.38, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VTRAEEWXHOVJFV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.51, ALogP 3.66, HBA 7, HBD 3, PSA 129.81, QED 0.38
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
InChIKey: IWVCMVBTMGNXQD-PXOLEDIWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): C[C@H](N/C(=N/c1ccncc1)NC#N)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-JTQLQIEISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.33, ALogP 2.16, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
InChIKey: JOMHSQGEWSNUKU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 475.68, ALogP 4.02, HBA 6, HBD 1, PSA 64.09, QED 0.62
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)[C@H]1C5
InChIKey: YJWDKWRVFJZBCJ-QVJDATKISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 from mouse brain membranes.
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 403.48, ALogP 2.14, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: NDAZATDQFDPQBD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.55, ALogP 4.13, HBA 7, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): O=C(O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: GVNQGVLYSOUCNH-VQHVLOKHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.36, ALogP 2.35, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SNHRLVCMMWUAJD-SUYDQAKGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.59, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.57
Compound (SMILES): CCCCC1(CC)C(=O)NC(=O)NC1=O
InChIKey: STDBAQMTJLUMFW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.94, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Cc1cc(O)cc(C)c1Cl
InChIKey: OSDLLIBGSJNGJE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 156.61, ALogP 2.66, HBA 1, HBD 1, PSA 20.23, QED 0.61
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 346.47, ALogP 2.81, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.45, ALogP 1.99, HBA 5, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: WDJUZGPOPHTGOT-XUDUSOBPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 764.95, ALogP 3.25, HBA 13, HBD 5, PSA 182.83, QED 0.19
Compound (SMILES): CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: WJOHZNCJWYWUJD-IUGZLZTKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 494.53, ALogP 2.94, HBA 7, HBD 1, PSA 99.13, QED 0.6
Compound (SMILES): O=C(O)CO
InChIKey: AEMRFAOFKBGASW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.05, ALogP -0.94, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
InChIKey: HYIMSNHJOBLJNT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 346.34, ALogP 2.18, HBA 7, HBD 1, PSA 107.77, QED 0.51
Compound (SMILES): COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC
InChIKey: IQPSEEYGBUAQFF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.38, ALogP 2.88, HBA 6, HBD 1, PSA 92.32, QED 0.63
Compound (SMILES): COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
InChIKey: SUBDBMMJDZJVOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.9, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: YNDXUCZADRHECN-JNQJZLCISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 2.42, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
InChIKey: YRRAGUMVDQQZIY-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.29
Compound (SMILES): C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDXRGPWQVHZTQJ-AUKWTSKRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPARgamma (unknown origin) by Alpha Screen assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5O)c2c1)[C@H](O)[C@H](C)OC3
InChIKey: AVAQRWVGWWNBIN-CUAUGLLKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 578.61, ALogP 5.01, HBA 10, HBD 4, PSA 136.3, QED 0.26
Compound (SMILES): O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OVSQVDMCBVZWGM-QSOFNFLRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for every 10 secs for 50 mins by spectrophotometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.23
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChIKey: BXNANOICGRISHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins to 72 hrs measured after 6 hrs by stopped flow CO2 hydration method
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 362.77, ALogP 4.43, HBA 6, HBD 0, PSA 57.9, QED 0.56
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1
InChIKey: VHKBTPQDHDSBSP-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 channel expressed in HEK293 cells at -120 mV by patch clamp method
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 357.79, ALogP 4.87, HBA 4, HBD 1, PSA 60.7, QED 0.71
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
InChIKey: WKEMJKQOLOHJLZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.47, ALogP 2.2, HBA 3, HBD 1, PSA 56.41, QED 0.88
Compound (SMILES): CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: WSEQXVZVJXJVFP-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 324.4, ALogP 3.81, HBA 3, HBD 0, PSA 36.26, QED 0.84
Compound (SMILES): S=C(S)N1CCCC1
InChIKey: VSWDORGPIHIGNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 6561.4 nM (pChEMBL 5.179999828338623)
Descriptors: MW 147.27, ALogP 1.3, HBA 1, HBD 1, PSA 3.24, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12
InChIKey: METQSPRSQINEEU-HXCATZOESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.5, ALogP 4.31, HBA 3, HBD 0, PSA 43.37, QED 0.6
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12
InChIKey: PWVXXGRKLHYWKM-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4220.8 nM (pChEMBL 5.380000114440918)
Descriptors: MW 382.53, ALogP 3.82, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): N/N=c1/cc2c(n[nH]1)CCN(C(=O)c1ccccc1)C2
InChIKey: ALAXZYHFVBSJKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.31, ALogP 0.38, HBA 4, HBD 2, PSA 87.37, QED 0.58
Compound (SMILES): CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: RSEPBGGWRJCQGY-RBRWEJTLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.51, ALogP 5.35, HBA 3, HBD 1, PSA 46.53, QED 0.74
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-OAHLLOKOSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl
InChIKey: RZTAMFZIAATZDJ-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.26, ALogP 3.96, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): O=C(NC[C@H]1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: DJBNUMBKLMJRSA-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.35, ALogP 3.44, HBA 4, HBD 2, PSA 59.59, QED 0.67
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: XSFJVAJPIHIPKU-XWCQMRHXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.5, ALogP 2.27, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOSHYTLCDANDAN-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15438
Assay: Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 10 mins by membrane vesicle transport assay
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 428.54, ALogP 4.78, HBA 5, HBD 1, PSA 87.13, QED 0.59
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: MHIGBKBJSQVXNH-IWVLMIASSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): Cn1ccnc1S
InChIKey: PMRYVIKBURPHAH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 114.17, ALogP 0.71, HBA 3, HBD 1, PSA 17.82, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
InChIKey: MXTLAHSTUOXGQF-UHFFFAOYSA-O
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli assessed as inhibition of nifedipine oxidation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.38, ALogP 3.08, HBA 4, HBD 1, PSA 51.8, QED 0.75
Compound (SMILES): CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VTRAEEWXHOVJFV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.51, ALogP 3.66, HBA 7, HBD 3, PSA 129.81, QED 0.38
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
InChIKey: IWVCMVBTMGNXQD-PXOLEDIWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 460.44, ALogP -1.24, HBA 10, HBD 7, PSA 201.85, QED 0.26
Compound (SMILES): C[C@H](N/C(=N/c1ccncc1)NC#N)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-JTQLQIEISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 245.33, ALogP 2.16, HBA 3, HBD 2, PSA 73.1, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
InChIKey: JOMHSQGEWSNUKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1717.2 nM (pChEMBL 5.760000228881836)
Descriptors: MW 475.68, ALogP 4.02, HBA 6, HBD 1, PSA 64.09, QED 0.62
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)[C@H]1C5
InChIKey: YJWDKWRVFJZBCJ-QVJDATKISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound tested for agonistic activity against Opioid receptor delta 1 using [3H]- NT1 as the radioligand.
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 403.48, ALogP 2.14, HBA 5, HBD 2, PSA 70, QED 0.71
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChIKey: NDAZATDQFDPQBD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha
Measurement: IC50 < 0.4 nM (pChEMBL 9.39799976348877)
Descriptors: MW 465.55, ALogP 4.13, HBA 7, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: SNHRLVCMMWUAJD-SUYDQAKGSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.59, ALogP 3.64, HBA 6, HBD 2, PSA 100.9, QED 0.57
Compound (SMILES): CCCCC1(CC)C(=O)NC(=O)NC1=O
InChIKey: STDBAQMTJLUMFW-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.94, HBA 3, HBD 2, PSA 75.27, QED 0.68