lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc2ccc(O)c(O)c2o1
InChIKey: ATEFPOUAMCWAQS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 178.14, ALogP 1.2, HBA 4, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): CC(=O)NCCCc1cn2c3c(cccc13)CCC2
InChIKey: YFLPKZCHTCYXJL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT2 receptor expressed in NIH 3T3 cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 256.35, ALogP 2.66, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): CCC(=O)NCCCc1cn2c3c(cccc13)CCC2
InChIKey: WIWPPVPMBNTTAQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT2 receptor expressed in NIH 3T3 cells
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 270.38, ALogP 3.05, HBA 2, HBD 1, PSA 34.03, QED 0.83
Compound (SMILES): CCCC(=O)NCCCc1cn2c3c(cccc13)CCC2
InChIKey: FGNIHHCCXIPQRY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT2 receptor expressed in NIH 3T3 cells
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 284.4, ALogP 3.44, HBA 2, HBD 1, PSA 34.03, QED 0.81
Compound (SMILES): O=C(NCCCc1cn2c3c(cccc13)CCC2)C1CC1
InChIKey: LGMKHPBEFOPMIS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT2 receptor expressed in NIH 3T3 cells
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 282.39, ALogP 3.05, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): O=C(NCCCc1cn2c3c(cccc13)CCC2)C1CCC1
InChIKey: QITDFJAPXZRMTE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT2 receptor expressed in NIH 3T3 cells
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 296.41, ALogP 3.44, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): CC(=O)NCC1(c2cn3c4c(cccc24)CCC3)CCCCC1
InChIKey: YIGCYAJXYJBOOS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT2 receptor expressed in NIH 3T3 cells
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 310.44, ALogP 3.93, HBA 2, HBD 1, PSA 34.03, QED 0.92
Compound (SMILES): CCCC(=O)NCC1(c2cn3c4c(cccc24)CCC3)CCCCC1
InChIKey: IQUVSIBCTHRJMK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2[125I]iodomelatonin from recombinant human MT2 receptor expressed in NIH 3T3 cells
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 338.5, ALogP 4.71, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): CC(=O)Nc1ccc2cc3ccc(NC(C)=O)cc3nc2c1
InChIKey: IPBVFYCAVIISQF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 > 3391 nM (pChEMBL 5.46999979019165)
Descriptors: MW 293.33, ALogP 3.3, HBA 3, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=c1cc(-c2cccc(O)c2O)oc2ccccc12
InChIKey: NAIMYXZJCNXCQD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12
InChIKey: QZESEGHSLFKZIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: OBWHQJYOOCRPST-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O
InChIKey: KTFLFGFPJQSPNR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: SOXQLRMCWAKIPS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12
InChIKey: OFYPDAKTVZXXPC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12
InChIKey: JHGZYXRWZXMYBZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc2c(=O)cc(-c3ccccc3)oc2c1O
InChIKey: YUFKWMXGTOJNRX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChIKey: DANYIYRPLHHOCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: QUPHEKFURGDWME-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12
InChIKey: KXPQYWKYYDYOCQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1OC
InChIKey: SMDGCFJQVYCATD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): COc1ccccc1-c1oc2ccccc2c(=O)c1O
InChIKey: NOPCFBOJEWSFKO-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccc(C2=NO[C@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC
InChIKey: PBLLZSMBTAPYBH-HHHXNRCGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 535.64, ALogP 5.66, HBA 6, HBD 0, PSA 46.53, QED 0.34
Compound (SMILES): COc1ccc(C2=NO[C@@H](CCCN3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2)cc1OC
InChIKey: PBLLZSMBTAPYBH-MHZLTWQESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.64, ALogP 5.66, HBA 6, HBD 0, PSA 46.53, QED 0.34
Compound (SMILES): CCOc1ccccc1N1CCN(CCC[C@@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1
InChIKey: BUSRXNBLQQVZCO-OAQYLSRUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.58, ALogP 4.2, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): CCOc1ccccc1N1CCN(CCC[C@H]2CC(c3ccc(OC)c(OC)c3)=NO2)CC1
InChIKey: BUSRXNBLQQVZCO-NRFANRHFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]YM-09151-2 from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 453.58, ALogP 4.2, HBA 7, HBD 0, PSA 55.76, QED 0.54
Compound (SMILES): COc1ccc(Cc2nnc(S)n2N)cc1OC
InChIKey: SXNHIOQVHDILKM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 266.33, ALogP 0.89, HBA 7, HBD 2, PSA 75.19, QED 0.63
Compound (SMILES): O[C@@H]1CCC2CN(CCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: KNLILHFSKCATHQ-LZBANZJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membrane
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.48, ALogP 2.94, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O[C@H]1CCC2CN(CCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: KNLILHFSKCATHQ-HRTMPFAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membrane
Measurement: Ki = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 336.48, ALogP 2.94, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CCCCN1CC2CCC(OCc3ccccc3)C1CN2Cc1ccccc1
InChIKey: BAWRLAUIQOALAY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membrane
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 378.56, ALogP 4.72, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): CN[C@]1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-ZDUSSCGKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIKey: IEBSBPORJZXBGY-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced twitches
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 701.23, ALogP 2.16, HBA 6, HBD 7, PSA 208.52, QED 0.08
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: QKBVJESURFKHSK-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced twitches
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 666.78, ALogP 1.5, HBA 6, HBD 7, PSA 208.52, QED 0.08
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)cc1
InChIKey: GDPQVNYUWUCSIG-RTNMLALUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced twitches
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 758.28, ALogP 1.27, HBA 7, HBD 8, PSA 237.62, QED 0.06
Compound (SMILES): COc1ccc(C[C@H](NC(=N)N)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: OEGSFHSEWVWDGF-RTNMLALUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-induced twitches
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 723.84, ALogP 0.62, HBA 7, HBD 8, PSA 237.62, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: YPEUTQKEMPFPKO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 235.16, ALogP 1.76, HBA 6, HBD 1, PSA 119.4, QED 0.62
Compound (SMILES): Cc1nc2ccccc2c(=O)[nH]1
InChIKey: FIEYHAAMDAPVCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3[nH]2)c1)NO
InChIKey: YONXIFHNDNWCKF-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 in HeLa cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 306.32, ALogP 2.92, HBA 3, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: MKAUGKLCEXBZIA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 1.29, HBA 8, HBD 1, PSA 75.64, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FIAWYVPXQKODAE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 421.48, ALogP -0.06, HBA 10, HBD 2, PSA 135.8, QED 0.68
Compound (SMILES): c1ccc(CNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: QNWZQLGRNOWGTN-UHFFFAOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 356.43, ALogP 1.16, HBA 8, HBD 1, PSA 75.64, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: HZLORASHKAHONJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 427.49, ALogP 1.84, HBA 9, HBD 3, PSA 135.36, QED 0.54
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: UCEVYDVOUKTNMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by HTRF assay in presence of ATP
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.34, ALogP 2.69, HBA 5, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1cccc(C(=O)c2cc3ccccc3o2)c1)NO
InChIKey: KMVDSQMVUNRCNZ-CMDGGOBGSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 307.31, ALogP 3.18, HBA 4, HBD 2, PSA 79.54, QED 0.34
Compound (SMILES): Cc1c(OCCN2CCN(C)CC2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: GIEXDNCJZGFTFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by HTRF assay in presence of ATP
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 388.47, ALogP 0.96, HBA 8, HBD 0, PSA 71.28, QED 0.75
Compound (SMILES): Cc1cc(C)nc(N2C(=O)CSC2C23CC4CC(CC(C4)C2)C3)c1
InChIKey: QNTZQCFJFOJNPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using Poly rA.dT template
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 342.51, ALogP 4.32, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1cc(C)nc(N2C(=O)CS[C@@H]2C23CC4CC(CC(C4)C2)C3)c1
InChIKey: QNTZQCFJFOJNPB-JCFBCRGFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using Poly rA.dT template
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.51, ALogP 4.32, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1
InChIKey: BXZVVICBKDXVGW-NKWVEPMBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP -0.21, HBA 6, HBD 2, PSA 93.03, QED 0.75
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIKey: FEPAAIQAIYOLJA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 609.52, ALogP 4.75, HBA 7, HBD 3, PSA 133.24, QED 0.3
Compound (SMILES): O=C(NC1CCCCC1)NC1CCCCC1
InChIKey: ADFXKUOMJKEIND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 224.35, ALogP 2.95, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: VPXVPJQOPRBXPO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-IHMCZWCLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 40 mins by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CN1CCCc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: GSJUQPJCKBBTAO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 2258 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: PPRRDFIXUUSXRA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.41, ALogP 3.17, HBA 4, HBD 1, PSA 44.27, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCc1ccccc1C2
InChIKey: CNKNJMJEVKMFAR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: HWJXQZBZKJYOMP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 60.15 nM (pChEMBL 7.21999979019165)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCCc1ccccc1C2
InChIKey: IBGVTRNZLWEIPT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CCC1
InChIKey: BHUNVFVEHNURLZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.43, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCCc1ccccc1C2
InChIKey: FTEVXGASDTUTGT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 2869 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.45, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CCCN1CCCc3ccccc3C21
InChIKey: LQBNKUHZTYCCMU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CCCNCCc1ccccc1C2
InChIKey: WQWCHMWUOFCWFU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 4256 nM (pChEMBL 5.369999885559082)
Descriptors: MW 267.37, ALogP 3.06, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): COc1ccc(CCN2CCCc3ccccc3C2)cc1Cl
InChIKey: XJDSIWDPPZVMAG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.84, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc2c(cc1Cl)CCN1CCCc3ccccc3C21
InChIKey: CSMHWQDLHDNUCX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.83, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCCN(C)CC2
InChIKey: QQSOUFSETSWOJX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 2763 nM (pChEMBL 5.559999942779541)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN1CCCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: WHCKEFZLQQCXGO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 3751 nM (pChEMBL 5.429999828338623)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCCN(C)CC2
InChIKey: FUBQWNPFXKULIT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 5048 nM (pChEMBL 5.300000190734863)
Descriptors: MW 325.45, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIKey: NTJOBXMMWNYJFB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.49, ALogP 1.29, HBA 6, HBD 2, PSA 101.73, QED 0.7
Compound (SMILES): CC(Cc1ccc(Oc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: RELXGTOYBSZOIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 527.56, ALogP 2.6, HBA 10, HBD 4, PSA 169.06, QED 0.22
Compound (SMILES): CC(Cc1ccc(OCc2no[n+]([O-])c2C(N)=O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: ATTPETUTYJEEIJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.44, ALogP 0.65, HBA 9, HBD 5, PSA 178.01, QED 0.28
Compound (SMILES): Cc1c(COc2ccc(CC(C)NCC(O)c3cc(O)cc(O)c3)cc2)no[n+]1[O-]
InChIKey: QBYBQBZWPRJWRE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction in presence of 1H-[1,2,4]oxadiazolo-[4,3-a]quinoxalin-1-one
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 415.45, ALogP 1.86, HBA 8, HBD 4, PSA 134.92, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCCCC1
InChIKey: GKDKCXZPVZTKFP-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at human recombinant PTH2 receptor expressed in CHOK1 cells assessed as inhibition of TIP (1-39)-stimulated cAMP production at 10 uM
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.59, ALogP 5.86, HBA 4, HBD 2, PSA 76.62, QED 0.49
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: IJERYHSCLRZINL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP A133D mutant using varying ATP levels in presence of saturating levels of microtubule by Lineweaver-Burke plot
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 298.24, ALogP 4, HBA 1, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ARLXUYKHWSHMLR-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin from GSH-R1a (unknown origin) overexpressed in HEK cells after 60 mins by gamma counting analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.96, ALogP 5.15, HBA 4, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: KYGGFRZALCCXKR-QFIPXVFZSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 485.6, ALogP 6.42, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: FRKXOBMDEXCHHD-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-Ghrelin from human GHSR membranes overexpressing GSH-R1a by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.51, ALogP 4.76, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: PLVITMXWYNPPHG-JLPGSUDCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from glucocorticoid receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.67, ALogP 7.25, HBA 6, HBD 2, PSA 71.03, QED 0.37
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3
InChIKey: QQGISFDJEJMKIL-JAIQZWGSSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 447.56, ALogP 6.12, HBA 6, HBD 3, PSA 70.95, QED 0.45
Compound (SMILES): COCc1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UZNBZDTUBTWOBU-MTJSOVHGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 461.58, ALogP 6.77, HBA 6, HBD 2, PSA 59.95, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(O)C(F)(F)F)O2)C(C)=CC(C)(C)N3
InChIKey: MJQKPIOTILTXNU-ODLFYWEKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 515.55, ALogP 7.22, HBA 6, HBD 3, PSA 70.95, QED 0.34
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/O)O2)C(C)=CC(C)(C)N3
InChIKey: KAAJYBMWABCTAG-OBPJPDDVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.58, ALogP 6.83, HBA 7, HBD 3, PSA 83.31, QED 0.22
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)O)O2)C(C)=CC(C)(C)N3
InChIKey: QBUKAFSEUHGMMX-MTJSOVHGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.58, ALogP 6.68, HBA 6, HBD 3, PSA 70.95, QED 0.41
Compound (SMILES): CO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XTLUPLYDVHOHSW-BUZNVXKCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 488.61, ALogP 7, HBA 7, HBD 2, PSA 72.31, QED 0.31
Compound (SMILES): CC/C=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CAVTYMQSFAIXRJ-AKXZRBJUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.65, ALogP 8.44, HBA 5, HBD 2, PSA 50.72, QED 0.39
Compound (SMILES): COC(=O)Nc1nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc2[nH]1
InChIKey: KADQEUOYNAPXRD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf kinase
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 503.41, ALogP 6.34, HBA 5, HBD 4, PSA 117.37, QED 0.24
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2)c1
InChIKey: IDBPJJQGJZOVMW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 445.48, ALogP 5.74, HBA 5, HBD 4, PSA 117.37, QED 0.3
Compound (SMILES): CN(C(=O)Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CC[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C1
InChIKey: QSWYUUWOWAFPRH-PDQNOIBYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human vasopressin V1a receptor expressed in COS7 cells by HTRF-FRET assay using 96-well plate membranes
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1127.28
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccccc1
InChIKey: JRTRLIXGJDPBSC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.31, ALogP 1.42, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: KSYONHWIFPZGSJ-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Cl)cc1
InChIKey: OEXSWCFRUVZCEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.75, ALogP 2.07, HBA 6, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): O=C(CC1Sc2ncnn2C1=O)Nc1ccc(Br)cc1
InChIKey: QSVDRGTXPDNZQZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.2, ALogP 2.18, HBA 6, HBD 1, PSA 76.88, QED 0.92
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2Sc3ncnn3C2=O)cc1
InChIKey: WRZAQHCKPITACT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.37, ALogP 1.6, HBA 8, HBD 1, PSA 103.18, QED 0.82
Compound (SMILES): O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: GQAZGSHVSAGDOJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) incubated for 1 hrs in the presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 452.17, ALogP 3.11, HBA 4, HBD 3, PSA 70.59, QED 0.36
Compound (SMILES): O=C(c1ccc(F)cc1)n1cc(Cl)cn1
InChIKey: FTDJTWUEACFTRX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 224.62, ALogP 2.36, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): COC(=O)c1ccnn1C(=O)c1ccc(Cl)cc1
InChIKey: POSTYOWAJZBEMF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 264.67, ALogP 2.01, HBA 5, HBD 0, PSA 61.19, QED 0.78
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)n1cc(Cl)cn1
InChIKey: BKMXGSZQEWHCJH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 251.63, ALogP 2.13, HBA 5, HBD 0, PSA 78.03, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1ccn(C(=O)c2ccccc2)n1
InChIKey: ZYYMCOZRPAHLRN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 291.31, ALogP 2.82, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)n2cc(Br)cn2)cc1
InChIKey: ZIILQHVFVJLRAB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 265.11, ALogP 2.64, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)n1cccn1
InChIKey: PPOZMMBGUFTQOQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 241.08, ALogP 2.88, HBA 3, HBD 0, PSA 34.89, QED 0.77
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1C(=O)c1ccccc1F
InChIKey: INYGHXGUCFFZOM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 249.2, ALogP 1.93, HBA 5, HBD 0, PSA 78.03, QED 0.6
Compound (SMILES): COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC
InChIKey: OYKZCMONWDBMLU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.29, ALogP 1.91, HBA 6, HBD 0, PSA 62.58, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)n2ccc([N+](=O)[O-])n2)cc1
InChIKey: PQRIEIACDJITID-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 231.21, ALogP 1.79, HBA 5, HBD 0, PSA 78.03, QED 0.58
Compound (SMILES): O=C(c1ccccc1)n1ccc([N+](=O)[O-])n1
InChIKey: MIWUBRDWBKJULS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 217.18, ALogP 1.48, HBA 5, HBD 0, PSA 78.03, QED 0.56
Compound (SMILES): Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Cl
InChIKey: NTPKEXXMJVFTKE-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in COS7 cells using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 35 mins
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 269.13, ALogP 3.5, HBA 3, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(Cl)cc2)n1
InChIKey: JXBJSVPXZCXBOC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human IAP expressed in COS7 cells using CDP-star as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 20 mins by luminescence-based assay
Measurement: IC50 = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 234.69, ALogP 2.84, HBA 3, HBD 0, PSA 34.89, QED 0.76
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1
InChIKey: YCWSUKQGVSGXJO-NTUHNPAUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.22, ALogP 1.66, HBA 6, HBD 2, PSA 117.97, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)cc2OC)cc1
InChIKey: YHKPITYDEXXGGJ-QPJJXVBHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs by ARE-driven luciferase reporter gene assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
InChIKey: MBRHNTMUYWQHMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 207.27, ALogP 2.44, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1nc(-c2cccc(C(=O)N[C@H]3CC[C@H](CCN4CCc5ccc(S(C)(=O)=O)cc5CC4)CC3)c2)no1
InChIKey: ZHQUFEJLPBTKSM-WVPZODRTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expressed in CHO cells after 30 mins
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 536.7, ALogP 4.23, HBA 7, HBD 1, PSA 105.4, QED 0.48
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)on6)cc5CC4)n3C)cccc2n1
InChIKey: RFIKMECJVGIKGU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG expressed in CHO cells by patch clamp assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 524.69, ALogP 5.89, HBA 8, HBD 0, PSA 72.87, QED 0.19
Compound (SMILES): Cc1ccc2c(-c3nnc(SCCCN4CCc5ccc(-c6cc(C)nn6C)cc5CC4)n3C)cccc2n1
InChIKey: WIHMMKGUBDZGEG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]FLB457 from human recombinant dopamine D3 receptor expressed in CHO cells after 45 mins
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 537.74, ALogP 5.63, HBA 8, HBD 0, PSA 64.66, QED 0.2
Compound (SMILES): O=C(O)CCC(=O)N1CCc2cc(S(=O)(=O)NCc3cccs3)ccc21
InChIKey: FTQZYPFOMZJSSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 394.47, ALogP 1.98, HBA 5, HBD 2, PSA 103.78, QED 0.75