lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: FWSOSXZYQJPGKV-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.O=C1CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1
InChIKey: MANYGYLFJSXIDV-SNYZSRNZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta2 receptor in guinea pig trachea assessed as inhibition of electrically-stimulated contraction
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AEOQFFWBLRQMRT-SFQUDFHCSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): CCOC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: VTBRCVNACGXQSS-XNTDXEJSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.41, ALogP 2.41, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCOC1Oc2ccc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: FWJDDEMXVNVQHV-XNTDXEJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 453.31, ALogP 3.03, HBA 6, HBD 2, PSA 107.72, QED 0.67
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: BYWWNLANJFIBNO-NTEUORMPSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 532.21, ALogP 3.79, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: ZTYHXBUDOSNOCB-WEVVVXLNSA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.77, ALogP 4.01, HBA 3, HBD 1, PSA 40.54, QED 0.69
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human seminal plasma DPP2 assessed as pNA release from Lys-Ala-p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Binding affinity to human arginase 1
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 174.99
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERTexpressed in HEK293 cells assessed as inhibition of [3H]5HT reuptake after 10 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate 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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate 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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate 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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate 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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate 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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 218.3, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc(N3CCC(OCc4ccc(OC(F)(F)F)cc4)CC3)n2)c1C
InChIKey: QLKAFHZJICDACE-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of 20% inactivated TTX-resistant human sodium channel Nav1.3 expressed in human HEK293 cells at 1 uM by patch-clamp electrophysiological assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 516.52, ALogP 4.97, HBA 8, HBD 2, PSA 101.5, QED 0.43
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1
InChIKey: LWTPHINMYBPWKW-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG channel expressed in human HEK 293 cells by patch clamp assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG channel expressed in human HEK 293 cells by patch clamp assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
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: Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 466.54, ALogP 4.39, HBA 3, HBD 1, PSA 72.96, QED 0.58
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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 F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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 F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
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 F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]-Iloprost from human IP receptor expressed in CHO cells after 30 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
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 E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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 E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]-PGE2 from mouse EP2 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.97, ALogP 5.19, HBA 6, HBD 1, PSA 81, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NCC(=O)O)nc(NCC(=O)O)n2)cc1
InChIKey: CVLMJECCNYASFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 10.1 nM (pChEMBL 8)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
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 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 372.84, ALogP 1.1, HBA 8, HBD 4, PSA 143.12, QED 0.5
Compound (SMILES): CC(C)(C)[Si](C)(C)OCCOc1nc(Cl)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: LQHCPSWRFCMOCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 460.03
Compound (SMILES): COC(=O)CNc1nc(NCC(=O)OC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UYXJGOBLLZTYKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 439.45, ALogP -0.7, HBA 12, HBD 4, PSA 187.52, QED 0.34
Compound (SMILES): CC(Nc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: BOASOEVJTNLJFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.45, ALogP -0.1, HBA 10, HBD 6, PSA 209.52, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NCCC(=O)O)n2)cc1
InChIKey: KJSXWCOXLUOVPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 386.82, ALogP 0.67, HBA 8, HBD 4, PSA 160.19, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HFBINSKUIZHKGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 494.92, ALogP 1.3, HBA 10, HBD 6, PSA 200.65, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NC(Cc3ccc(O)c(O)c3)C(=O)O)n2)cc1
InChIKey: HJBWOCLFPXFIEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 508.94, ALogP 1.35, HBA 10, HBD 6, PSA 200.65, QED 0.22
Compound (SMILES): CC(Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)nc(NC(C)C(=O)O)n1)C(=O)O
InChIKey: ZQPXYMFJNUCRPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 453.48, ALogP -0.06, HBA 10, HBD 6, PSA 209.52, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(NC(CO)C(=O)O)nc(NC(CO)C(=O)O)n2)cc1
InChIKey: VKDFALPNJNFOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 485.48, ALogP -2.11, HBA 12, HBD 8, PSA 249.98, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)CC(CC(=O)O)(C(=O)O)O1
InChIKey: YTXSYWAKVMZICI-PVCZSOGJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 8.44 nM (pChEMBL 8.069999694824219)
Descriptors: MW 517.13
Compound (SMILES): Cc1c(CC(=O)O)c2cc(F)ccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1Cl
InChIKey: ZTQFWIHDGMZBBP-IBGZPJMESA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 522.96, ALogP 5.33, HBA 6, HBD 1, PSA 81, QED 0.37
Compound (SMILES): CCN1c2ccccc2C[C@@H]1COc1ccc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)c(C)c1
InChIKey: VAIYPASGHXDISO-JOCHJYFZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Mus musculus
UniProt: P43117
Assay: Displacement of [3H]-PGF2-alpha from mouse FP receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.58, ALogP 5.4, HBA 5, HBD 1, PSA 71.77, QED 0.38
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2cccc3ccccc23)C1
InChIKey: JUHGVUXNNZSORA-LPHOPBHVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: BIDMNSYJUSJTRE-RBUKOAKNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 265.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-DOMZBBRYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: FEYNATNTSNGKKO-SWLSCSKDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 284.23, ALogP 4.37, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-CJNGLKHVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: KVTPLEPXMVVCIZ-XJKSGUPXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.26, ALogP 4.76, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-SMDDNHRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-RISCZKNCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCCC[C@@H]2CNC3)cc1Cl
InChIKey: UIBIRCANCAKLIN-BXUZGUMPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 270.2, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@]23CCC[C@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-GXFFZTMASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc([C@@]23CCC[C@@H]2CNC3)cc1Cl
InChIKey: ZOSQXAHBYHMVCA-MFKMUULPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 256.18, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): c1ccc2cc([C@]34CCC[C@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-DLBZAZTESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): c1ccc2cc([C@@]34CCC[C@@H]3CNC4)ccc2c1
InChIKey: KZCROLYCBADBTI-SJORKVTESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 237.35, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-SMDDNHRTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1C[C@@H]2CCC[C@]2(c2ccc3ccccc3c2)C1
InChIKey: QSOVYEIFTQKDEW-ZWKOTPCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 251.37, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CN1C[C@H]2CCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RCJIOMDJRBCHJE-RISCZKNCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 270.2, ALogP 3.98, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL by microfluidic mobility shift assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): Nc1c2c(=O)[nH]c(-c3ccccc3)cc2nn1-c1ccccc1
InChIKey: GDGRRDMNAXWFDD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC by microfluidic mobility shift assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 302.34, ALogP 2.96, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1coc2ccccc2c1=O
InChIKey: JNHOMPJUMGTTSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cc(Cl)ccc2O)cc1
InChIKey: ZTYHXBUDOSNOCB-WEVVVXLNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 301.77, ALogP 4.01, HBA 3, HBD 1, PSA 40.54, QED 0.69
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 DPP8
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.58, ALogP 3.46, HBA 4, HBD 1, PSA 69.88, QED 0.56
Compound (SMILES): N[C@@H](CCCCB(O)O)C(=O)O
InChIKey: HFKKMXCOJQIYAH-YFKPBYRVSA-N
Target: Arginase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8I384
Assay: Binding affinity to Plasmodium falciparum arginase
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 174.99
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in HEK293 cells assessed as inhibition of [3H]DA reuptake after 10 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake after 10 mins by scintillation counting
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCCC(=O)C(=O)CCCC
InChIKey: JWBLHPVQAOSXRF-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 98.1 nM (pChEMBL 7.010000228881836)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase assessed as hydrolysis of CPT-11 after 5 mins by HPLC
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 218.3, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.4