lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: RSQUCGOTNBPZPO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 601.73, ALogP 6.49, HBA 4, HBD 2, PSA 95.58, QED 0.22
Compound (SMILES): O=C(CCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NUCNJYCZNTUPLB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 600.74, ALogP 6.74, HBA 4, HBD 1, PSA 83.55, QED 0.21
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)OCc1ccccc1
InChIKey: CSZADZYBWYEVEJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 602.71, ALogP 6.91, HBA 5, HBD 1, PSA 92.78, QED 0.22
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(c1ccccc1)c1ccccc1
InChIKey: RWCCWEUUXYIKHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition constant against human Acetylcholinesterase (hAcChE) using acetylthiocholine (AcTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 2.92, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: HAWSQZCWOQZXHI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): COc1ccc(C2=NOC(C)(C(=O)NO)C2)cc1OC1CCCC1
InChIKey: SKSQSCQKTAQENI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibitory activity on unpurified recombinant Phosphodiesterase 4D
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 334.37, ALogP 2.41, HBA 6, HBD 2, PSA 89.38, QED 0.64
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-MDZDMXLPSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): CN(CCc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: LBGFGHRPRLDYOY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 629.78, ALogP 6.87, HBA 4, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): O=C1c2ccccc2CCc2ccccc2N1Cc1ccc(-c2ccccc2S(=O)(=O)N(Cc2ccccc2)C(=O)NCCc2ccccc2)cc1
InChIKey: IHKNFGXCCSVZPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 705.88, ALogP 8.44, HBA 4, HBD 1, PSA 86.79, QED 0.16
Compound (SMILES): COc1ccc(C(=O)NCC(=O)NO)cc1OC1CCCC1
InChIKey: LPBBOFAPPVCKTQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: In vitro inhibitory activity on unpurified recombinant Phosphodiesterase 4D
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 308.33, ALogP 1.25, HBA 5, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FWFMDUHCMOVSLZ-IQGCOZKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity at Opioid receptor kappa 1 by to cloned human opioid receptors expressed in CHO cell membranes
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1401.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FWFMDUHCMOVSLZ-LKYFVMGBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonistic activity in theOpioid receptor kappa 1 -mediated [35S]GTP-gamma-S, binding assay against 50 nM U-50,488
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1401.73
Compound (SMILES): CN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2c(OCc3ccccc3)cccc12
InChIKey: VPJQGXIZXVPFOC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Antagonistic activity against monkey neutrophil LTB4 receptor 2 min after an iv dose of 3 mg/kg. 
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 453.54, ALogP 5.36, HBA 3, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Compound was tested for inhibitory potency against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: UZNZSHZCPVUVMW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 587.7, ALogP 6.81, HBA 4, HBD 2, PSA 95.58, QED 0.23
Compound (SMILES): CO[C@](C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)(c1ccccc1)C(F)(F)F
InChIKey: UYLHHOUQHGFIQB-QNGWXLTQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 684.74, ALogP 7.21, HBA 5, HBD 1, PSA 92.78, QED 0.19
Compound (SMILES): O=C(COc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: XLPHMPFOWMMWTL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 602.71, ALogP 6.18, HBA 5, HBD 1, PSA 92.78, QED 0.23
Compound (SMILES): O=C(NCCCc1ccccc1)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: ZCOHPOWCSRHBRU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity at human EP4 receptor.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 629.78, ALogP 6.92, HBA 4, HBD 2, PSA 95.58, QED 0.17
Compound (SMILES): Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey: WUZYKBABMWJHDL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from N-terminal HA-tagged H1R (unknown origin) expressed in HEK293T cells measured after 4 hrs by microbeta scintillation counting method
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.97, ALogP 5.63, HBA 3, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Cl)s1
InChIKey: APCFEGJUKJTYCB-ONNFQVAWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.75, ALogP 2.37, HBA 3, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 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 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2
InChIKey: JUXYQVLOCMVIJF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Compound was evaluated for binding affinity against human Dopamine receptor D4 transfected in CHO cell membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.44, ALogP 5.97, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: WLYQLQVFJXFMJD-WLRTZDKTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 262.17, ALogP 2.96, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 19767.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): O=C(CCCCCc1ccccc1)C(F)(F)F
InChIKey: OYIOJJUJKLHWGM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.26, ALogP 3.92, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(CCCCCCc1ccccc1)C(F)(F)F
InChIKey: LKXJGCHERZYPOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 258.28, ALogP 4.31, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): O=C(CCCCCCCc1ccccc1)C(F)(F)F
InChIKey: BAGRIDDIIFOCBK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.31, ALogP 4.7, HBA 1, HBD 0, PSA 17.07, QED 0.63
Compound (SMILES): NNCCc1ccccc1
InChIKey: RMUCZJUITONUFY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 136.2, ALogP 0.69, HBA 2, HBD 2, PSA 38.05, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)O)C(C)C)cc1
InChIKey: NVVGCQABIHSJSQ-KFZSMJGVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Integrin alpha-4-beta-1-mediated adhesion in human jurkat cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 708.81, ALogP 2.89, HBA 7, HBD 7, PSA 223.34, QED 0.14
Compound (SMILES): CCCCCCCC(=O)C(F)(F)F
InChIKey: NDQOKFMZSIKVBG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 196.21, ALogP 3.48, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): NCCCCCCCCc1c[nH]cn1
InChIKey: IXZDLPYKIIELLK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity against human H2 receptor by the displacement of [125I]iodoaminopotentidine, bound to membranes of CHO cells.
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 195.31, ALogP 2.25, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): NCCCCCCc1c[nH]cn1
InChIKey: QDMPFGBUXBHFTH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Tested in vitro for antagonist activity against H3 receptor of guinea pig jejunum.
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 167.26, ALogP 1.47, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)C(F)(F)F
InChIKey: ZKJPGCCWKBTIBE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 224.27, ALogP 4.26, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=C(O)c1ccc(O)cc1O
InChIKey: UIAFKZKHHVMJGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): Cc1c(C(=O)NN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JTJORYHEPQPVJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor (unknown origin)
Measurement: Ki = 374.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.68, ALogP 4.41, HBA 4, HBD 2, PSA 72.94, QED 0.39
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: RVTBBZNNLYWUCX-NTEUORMPSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 276.19, ALogP 3.35, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): NCCCc1c[nH]cn1
InChIKey: IHDFTEVCMVTMSP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity measured by [3H]- N alpha- methyl-histamine binding to membranes of SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NLKUJNGEGZDXGO-XVKPBYJWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 252.27, ALogP -0.15, HBA 4, HBD 4, PSA 112.65, QED 0.58
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1ccccc1
InChIKey: MKDJCTAYFLKGEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 251.33, ALogP 3.03, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): CCCCCCCCCCCC(=O)C(F)(F)F
InChIKey: ZSPZNVMNSATHGF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 252.32, ALogP 5.04, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2csc3cc(F)ccc23)CC1
InChIKey: IWOQWCKSTOAOMQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human Dopamine receptor D4.2 in CHO cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.63, ALogP 4.64, HBA 5, HBD 0, PSA 26.79, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: QQEKQSBIEKQXQS-YTQITFJLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of Syp(N) SH2 domain block binding to PDGF receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 803.71, ALogP -1.13, HBA 11, HBD 11, PSA 361.46, QED 0.05
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: VEYJKJORLPYVLO-RYUDHWBXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of rabbit lung ACE preincubated for 5 mins by spectrophotometric assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.32, ALogP 0.49, HBA 4, HBD 4, PSA 112.65, QED 0.61
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)N(C)C(=O)N1C
InChIKey: JNWYRENLYPYLET-AREMUKBSSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 514.59, ALogP 4.8, HBA 3, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): O=C(CN1CCC(N2CCCCC2)CC1)c1c(COc2ccc(Cl)cc2)n(CCC[C@@H]2CCCNC2)c2ccccc12
InChIKey: XHHLNSWTGQCLAS-MHZLTWQESA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Affinity for human Neuropeptide Y receptor type 4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 591.24, ALogP 6.79, HBA 6, HBD 1, PSA 49.74, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: MUFXDFWAJSPHIQ-XDTLVQLUSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 294.35, ALogP 0.88, HBA 4, HBD 4, PSA 112.65, QED 0.6
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DRSJLVGDSNWQBI-SFHVURJKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of VCAM binding to integrin alpha4beta1 by human whole blood assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 474.34, ALogP 5.1, HBA 4, HBD 2, PSA 84.86, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CCCc4ccccc4)CC3)C1CO2
InChIKey: WYFPZXUWZCKNMJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 451.57, ALogP 3.07, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): N=C(N)c1cccc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c1
InChIKey: QPPHMYQNDNAZMQ-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matripase catalytic domain using H2N(EEdansyl)GKQLRVVNGG (KDabcyl)-NH2 as substrate by fluorometric analysis
Measurement: Ki = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 351.45, ALogP 2.76, HBA 3, HBD 4, PSA 94.24, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: FBRUCPZAISLOOV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 309.41, ALogP 3.47, HBA 2, HBD 2, PSA 44.37, QED 0.91
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2
InChIKey: XHLHZPFSBCZVEA-HOFKKMOUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]-iodosulpiride binding to Dopamine receptor D3
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 473.57, ALogP 3.79, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LZDNBBYBDGBADK-KBPBESRZSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.36, ALogP 1.26, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-ZPWQMVEJSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards human alpha-2A adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CO2
InChIKey: JWYUBODPEUBFLH-FSTMKDAKSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to 5-hydroxytryptamine 7 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): NCCCCc1c[nH]cn1
InChIKey: VJSUMPPMFYQOMP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 139.2, ALogP 0.69, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CCOc1ccc2nc3cc(N)ccc3c(N)c2c1
InChIKey: CIKWKGFPFXJVGW-UHFFFAOYSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 253.3, ALogP 2.95, HBA 4, HBD 2, PSA 74.16, QED 0.54
Compound (SMILES): NCCCCCCCCCCc1c[nH]cn1
InChIKey: VAPDJJGAJMZUCA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity against human H2 receptor by the displacement of [125I]iodoaminopotentidine, bound to membranes of CHO cells.
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.36, ALogP 3.03, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): Cn1c(COc2ccc(Cl)cc2)c(CN2CCCCC2)c2ccccc21
InChIKey: OUVHCTWMGVFCDT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human Neuropeptide Y receptor type 5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.91, ALogP 5.4, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(CC4=Cc5ccccc5C4)CC3)C1CO2
InChIKey: AQDOXXILINNVJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 461.56, ALogP 3.07, HBA 7, HBD 0, PSA 55.76, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4cc5ccccc5s4)CC3)C1CO2
InChIKey: IHCKEJIXIYLTFT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.6, ALogP 3.85, HBA 8, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): C#CCN1CCCC1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: BHBGOKVZFAQJAD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human Matrix metalloprotease-13
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 414.48, ALogP 2.23, HBA 6, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C1=NOC(CN3CCN(C/C=C/c4ccccc4)CC3)C1CO2
InChIKey: FJABWASNVHOPLU-VMPITWQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 419.53, ALogP 3.14, HBA 6, HBD 0, PSA 46.53, QED 0.72
Compound (SMILES): C/C(=C\c1ncc(C(=O)O)s1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: WGOHVXKUHRUIRK-GXDHUFHOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity for retinoic acid receptor RXR beta in transcriptional activation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.53, ALogP 6.06, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(Cc4ccccc4)CC3)C1CO2
InChIKey: VUTLJDGDPMZCOA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.51, ALogP 2.63, HBA 7, HBD 0, PSA 55.76, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)CC(CC1CN=CN1)C2
InChIKey: HBMJQYDGBNSZMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COc1ccc2c(c1)OCC1C2=NOC1CN1CCN(C/C=C/c2ccccc2)CC1
InChIKey: WDCPMDKQCCZVEW-VMPITWQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.53, ALogP 3.14, HBA 6, HBD 0, PSA 46.53, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C1=NOC(CN3CCN(C/C=C/c4ccccc4)CC3)C1CO2
InChIKey: WZOMJNATDSYQHS-RMKNXTFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): C(=C/c1ccccc1)\CN1CCN(CC2ON=C3c4ccccc4OCC32)CC1
InChIKey: MUUSOYWTPTTZII-RMKNXTFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards rat serotonin transporter
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.5, ALogP 3.13, HBA 5, HBD 0, PSA 37.3, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CO2
InChIKey: YMYZKGIHGMHZDL-WDAWEKNVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 3.54, HBA 7, HBD 0, PSA 55.76, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: OIRDTQYFTABQOQ-UHTZMRCNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CCCN1COC[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: ZFSOBPVEIKTNQS-CHWSQXEVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]N-0437 binding on Dopamine receptor D2L of CHO K-1 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): Cc1ccc2c3c(c(=O)oc2c1)CN(Cc1ccccc1)CC3
InChIKey: JYTBEUORVGHEBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat brain 5-hydroxytryptamine 2A receptor
Measurement: Ki > 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 305.38, ALogP 3.66, HBA 3, HBD 0, PSA 33.45, QED 0.68
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: JIQRYIXFQANSEL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccn4nccc34)CC2)cc1
InChIKey: LAQPIGHSUVYYGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human dopamine receptor D4.4 using radioligand [3H]spiperone
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CC(C)(C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: ACRISRQBBKJCTH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Compound was evaluated for its secondary binding affinity to human DP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 614.77, ALogP 7.08, HBA 4, HBD 1, PSA 83.55, QED 0.21
Compound (SMILES): CC(C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)c1ccccc1
InChIKey: AWTBWGONODQBEZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Compound was evaluated for its secondary binding affinity to human DP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 600.74, ALogP 6.91, HBA 4, HBD 1, PSA 83.55, QED 0.22
Compound (SMILES): OCc1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: BLLNREQHFDCHGW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human dopamine receptor D4.4 using radioligand [3H]spiperone
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: HZVQDNHDCAXRJP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human dopamine receptor D4.4 using radioligand [3H]spiperone
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 398.89, ALogP 3.49, HBA 6, HBD 0, PSA 50.08, QED 0.62
Compound (SMILES): Clc1ccc(N2CCN(Cc3ccc4ccnn4c3)CC2)cc1
InChIKey: VQWRIGMLIDJHJV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human dopamine receptor D4.4 using radioligand [3H]spiperone
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cccc4ccnn34)CC2)cc1
InChIKey: UJBREZBVTYQLHJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity against human dopamine receptor D4.4 using radioligand [3H]spiperone
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: GFYZFDVAKCDQST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-beta 1
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 392.45, ALogP 4.95, HBA 3, HBD 1, PSA 62.82, QED 0.53
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(Br)c1
InChIKey: WBIKZQWGHHXZTG-UKTHLTGXSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 286.2, ALogP 2.81, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1nc2ccccc2[nH]1
InChIKey: FSUBLVKGNQIAEM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.29, ALogP 2.36, HBA 6, HBD 1, PSA 89.64, QED 0.59
Compound (SMILES): O=C1/C(=C/c2ccncc2)CCc2ccccc21
InChIKey: BMJBYWJCQGXHFI-SDNWHVSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.29, ALogP 3.29, HBA 2, HBD 0, PSA 29.96, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)C(=O)Nc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: CUDGJBLALZRKFR-YJBOKZPZSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Binding affinity towards human Caspase-9
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.46, ALogP 1.47, HBA 5, HBD 4, PSA 141.67, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H](C=O)CC(=O)O
InChIKey: UUXBTSRITCUIRR-LPHOPBHVSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Binding affinity towards human Caspase-9
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.47, ALogP 1.94, HBA 5, HBD 4, PSA 124.6, QED 0.42
Compound (SMILES): CCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: UDGIIBLSAWJGEA-HNKNLTESSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity against Retinoic acid receptor RXR-alpha expressed in CV-1 cell transcriptional activation assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 384.56, ALogP 6.67, HBA 2, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CCCCOc1c(/C(C)=C\C=C\C(C)=C\C(=O)O)cc(C(C)C)cc1C(C)C
InChIKey: VAHYHAIEBMCUDU-HEIONRKESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Ability to displace [3H]ATRA from Retinoic acid receptor gamma in CV-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.56, ALogP 7.1, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CC(C)(Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: NWQOANIBSHSVLA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Compound was evaluated for its secondary binding affinity to human DP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 628.79, ALogP 7.37, HBA 4, HBD 1, PSA 83.55, QED 0.19
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1
InChIKey: FUXVKZWTXQUGMW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCC(=O)O)s1
InChIKey: VEHPJMWKEUDKJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 280.29, ALogP -1.01, HBA 7, HBD 3, PSA 152.34, QED 0.58
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(Br)c1
InChIKey: WJQYKRIBWNZUHM-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as substrate preincubated for 5 mins followed by substrate addition by spectrofluorometry analysis
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 272.17, ALogP 2.42, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): N/C(S)=N/N=C/c1cccc(Br)c1
InChIKey: FGGWIXJNLRDBPW-VZUCSPMQSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 258.14, ALogP 2.03, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
InChIKey: WSPOMRSOLSGNFJ-VGOFMYFVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.87, ALogP 5.19, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(c1ccccc1)c1ccccc1
InChIKey: RWCCWEUUXYIKHB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition constant against human Butyrylcholinesterase (hBuChE) using butyrylthiocholine (BuTCh) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 2.92, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: HAWSQZCWOQZXHI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-MDZDMXLPSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): CN(CCc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1
InChIKey: LBGFGHRPRLDYOY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Compound was evaluated for its secondary binding affinity to human DP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 629.78, ALogP 6.87, HBA 4, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FWFMDUHCMOVSLZ-LKYFVMGBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards cloned human Opioid receptor kappa 1 in CHO cell membranes.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1401.73
Compound (SMILES): CN(CCc1ccccc1)C(=O)Cc1cc(C(=O)O)cc2c(OCc3ccccc3)cccc12
InChIKey: VPJQGXIZXVPFOC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Affinity for guinea pig PMN LTB-4 receptors.
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 453.54, ALogP 5.36, HBA 3, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F
InChIKey: SOJGXPSMVNTNQL-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Concentration required to inhibit fatty acid amide hydrolase (FAAH) at pH 7.0
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 7.16, HBA 1, HBD 0, PSA 17.07, QED 0.23
Compound (SMILES): CO[C@](C(=O)NS(=O)(=O)c1ccccc1-c1ccc(CN2C(=O)c3ccccc3CCc3ccccc32)cc1)(c1ccccc1)C(F)(F)F
InChIKey: UYLHHOUQHGFIQB-QNGWXLTQSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Compound was evaluated for its secondary binding affinity to human DP receptors by using Aequorin luminescence-based functional calcium assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 684.74, ALogP 7.21, HBA 5, HBD 1, PSA 92.78, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O
InChIKey: XJLGXHIRSHTRPQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]-DPCPX binding to adenosine A1 receptor (AR).
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
InChIKey: WNTYBHLDCKXEOT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 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 411.57, ALogP 3.49, HBA 6, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
InChIKey: PUFQVTATUTYEAL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.47, ALogP 3.49, HBA 4, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(Cl)s1
InChIKey: APCFEGJUKJTYCB-ONNFQVAWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 233.75, ALogP 2.37, HBA 3, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1CCCCN1C
InChIKey: INWLQCZOYSRPNW-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 246.35, ALogP 2.73, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1-2
InChIKey: JUXYQVLOCMVIJF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Compound was evaluated for binding affinity against human Dopamine receptor D5 transfected in CHO cell membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.44, ALogP 5.97, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
InChIKey: SLVMESMUVMCQIY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.59, ALogP 4.9, HBA 4, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): O=C(CCCCCc1ccccc1)C(F)(F)F
InChIKey: OYIOJJUJKLHWGM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 244.26, ALogP 3.92, HBA 1, HBD 0, PSA 17.07, QED 0.69