lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CCN(C)C)c4ccccc43)CC2)C(C)C)c1
InChIKey: FHYHHLGBGCSPJW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 508.71, ALogP 4.81, HBA 7, HBD 0, PSA 51.87, QED 0.37
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(C[S+](C)[O-])c4ccccc43)CC2)C(C)C)c1
InChIKey: NJNIGQAAZMBCME-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.7, ALogP 4.59, HBA 7, HBD 0, PSA 71.69, QED 0.37
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(CS(C)(=O)=O)c4ccccc43)CC2)C(C)C)c1
InChIKey: OMKMEVVZWURZKJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 529.7, ALogP 4.25, HBA 8, HBD 0, PSA 82.77, QED 0.39
Compound (SMILES): CNCCn1c(=O)n(C2CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)c2ccccc21
InChIKey: LLYKNZRBKQHMCX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 494.68, ALogP 4.47, HBA 7, HBD 1, PSA 60.66, QED 0.43
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC3(CC2)C(=O)NCN3c2ccccc2)C(C)C)c1
InChIKey: RFAIVSNIWWKITN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 2 hrs
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 451.61, ALogP 4.23, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(CCC(Oc3cc(OC)ccc3C)C(C)C)CC2)C1=O
InChIKey: KLWASKREVYRVHL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from KOP receptor in guinea pig cortical tissue
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 522.69, ALogP 3.68, HBA 6, HBD 1, PSA 74.35, QED 0.51
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: XHALVRQBZGZHFE-BBOMDTFKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 28260 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.35, ALogP 1.85, HBA 8, HBD 4, PSA 133.52, QED 0.34
Compound (SMILES): CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc4cc(Br)cc(Br)c4oc3=O)c2C#N)cc1
InChIKey: SWGZJGXCZFJFMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 640.31, ALogP 6.08, HBA 9, HBD 1, PSA 143, QED 0.14
Compound (SMILES): CCCC(=O)NC(c1ccc(OC)c(OC)c1)c1cc(Cl)c2cccnc2c1O
InChIKey: XJWSHMLACZWDDN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.89, ALogP 4.62, HBA 5, HBD 2, PSA 80.68, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12
InChIKey: QHYWQIVTVQAKQF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): COc1cccc(C(=O)NNC(=O)c2ccc3ccccc3c2O)c1
InChIKey: IBQNOJACVLFVBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 336.35, ALogP 2.63, HBA 4, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(O)c(O)c1
InChIKey: STAPAXUCCYVLOK-GIJQJNRQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 295.3, ALogP 2.34, HBA 4, HBD 4, PSA 97.71, QED 0.34
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)c1ccc(O)c(O)c1
InChIKey: HMNDONBLFVVXGP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.35, ALogP 2.72, HBA 7, HBD 3, PSA 103.54, QED 0.29
Compound (SMILES): Oc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: SOUQJSULOJWRAI-VMPITWQZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 297.74, ALogP 4.47, HBA 3, HBD 2, PSA 53.35, QED 0.73
Compound (SMILES): Oc1ccc(-c2csc(Nc3ncccn3)n2)cc1O
InChIKey: AXEGYQIJLMUXKW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.32, ALogP 2.75, HBA 7, HBD 3, PSA 91.16, QED 0.64
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: GLZWSRKHUQLIEI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 430.46, ALogP 2.7, HBA 7, HBD 2, PSA 106.22, QED 0.52
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12
InChIKey: GYLUFQJZYAJQDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
InChIKey: ORDAZKGHSNRHTD-UXHICEINSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.42, ALogP 4.01, HBA 6, HBD 0, PSA 63.22, QED 0.77
Compound (SMILES): COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O
InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 16138 nM (pChEMBL 4.789999961853027)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)coc2c(O)c(O)ccc12
InChIKey: OXYPFUPOFGTDMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 40200 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)coc2c(O)c(O)ccc12
InChIKey: KGASEMKSFXQPPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha H1047R mutant (unknown origin) by HTRF assay
Measurement: EC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SOSLMHZOJATCCP-AEIZVZFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.38, ALogP 0.78, HBA 10, HBD 6, PSA 170.05, QED 0.35
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
InChIKey: SXOZSDJHGMAEGZ-IGKKHSBFSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) assessed as phosphorylation by Western lightning enhanced chemiluminescent reagent/HRP activity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 516.46, ALogP 1.92, HBA 12, HBD 4, PSA 182.19, QED 0.36
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
InChIKey: FQCKMBLVYCEXJB-MNSAWQCASA-L
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 558.65, ALogP 6.31, HBA 5, HBD 4, PSA 111.79, QED 0.16
Compound (SMILES): CC1(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GNIYZHFLRFNYMZ-KMDXXIMOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 expressed in 293T cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 597.81, ALogP 3.49, HBA 7, HBD 3, PSA 120.5, QED 0.28
Compound (SMILES): C[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O
InChIKey: SNOZDSAKXKVXTD-OKZBNKHCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 expressed in 293T cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 521.71, ALogP 2.27, HBA 7, HBD 3, PSA 120.5, QED 0.35
Compound (SMILES): Nc1ncc(/C=C/CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1
InChIKey: QKJAXHBFQSBDAR-OWOJBTEDSA-N
Target: Potassium voltage-gated channel subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16389
Assay: Inhibition of human Kv1.2 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.05, ALogP 2.29, HBA 3, HBD 4, PSA 99.59, QED 0.65
Compound (SMILES): NC(=S)N/N=C/c1ccc(Cl)cc1
InChIKey: FABQYDLGFZXBIK-VZUCSPMQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using kynuramine as substrate preincubated for 30 mins followed by substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NCCS(=O)(=O)O
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 125.15, ALogP -1.17, HBA 3, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): NC(=S)N/N=C/c1ccccc1Cl
InChIKey: ZGPJVXICCFYSRT-VZUCSPMQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 213.69, ALogP 1.51, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): NC(=S)N/N=C/c1ccccc1F
InChIKey: AAVLMTXPFUGOSG-VZUCSPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 30840 nM (pChEMBL 4.510000228881836)
Descriptors: MW 197.24, ALogP 0.99, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)cc(OC)c1OC
InChIKey: OABRYNHZQBZDMG-INIZCTEOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human D3 receptor expressed in CHO-K1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment preincubated for 30 mins followed by dopamine addition and measured after 90 mins by pathhunter assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 364.46, ALogP 2.99, HBA 4, HBD 1, PSA 50.8, QED 0.65
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCF)ccc1OC
InChIKey: VPBJNBUDASILSQ-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 334.44, ALogP 2.98, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC
InChIKey: YSQJEBUGELTUQM-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 430.29, ALogP 2.69, HBA 4, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(I)ccc1OC
InChIKey: XMDJBMQNVMNFTN-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.26, ALogP 2.68, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc(OC)c1OC
InChIKey: FKUQSZKJDBSUAF-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 383.29, ALogP 2.85, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1cc(Br)ccc1OC
InChIKey: YZUDCCCPYDXRSM-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 353.26, ALogP 2.84, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: CHNXZKVNWQUJIB-CEGNMAFCSA-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 = 1195.9 nM (pChEMBL 5.920000076293945)
Descriptors: MW 312.45, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: ARSRJFRKVXALTF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)C2c2cccnc2)o1
InChIKey: NXVPISHGIGILFV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 3.76, HBA 5, HBD 1, PSA 83.64, QED 0.69
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(C(C)=O)C(c3cccs3)C2)c1
InChIKey: JFRGBKICOCYMMS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.49, ALogP 3.21, HBA 5, HBD 1, PSA 78.84, QED 0.87
Compound (SMILES): COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)cc1
InChIKey: OCUOPGYEWAAIOL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.45, ALogP 3.39, HBA 8, HBD 1, PSA 92.62, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIKey: JCKRZMGEVAGHHV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 assay using linear regression analysis
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 526.64, ALogP 6.34, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: WKEBQZAUNGERGA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 33.61 nM (pChEMBL 7.46999979019165)
Descriptors: MW 595.7, ALogP 5.83, HBA 7, HBD 2, PSA 98.36, QED 0.23
Compound (SMILES): N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O
InChIKey: WZNJWVWKTVETCG-YFKPBYRVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.18, ALogP -1.03, HBA 5, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): OC1(c2ccccc2Cl)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UOVZXNPDZHFAHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1
InChIKey: GIHNTRQPEMKFKO-SKTNYSRSSA-N
Target: Zinc finger protein GLI2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10070
Assay: Inhibition of Gli2-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 218.34, ALogP 4.21, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): OC1(c2cccc(Cl)c2Cl)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: ASKCQUQTSBOXCM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.3, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2cccc(Cl)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KGPBZECHWRAGLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 83.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 340.85, ALogP 4.3, HBA 2, HBD 2, PSA 39.26, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)c(Cl)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: YZIXUQBOLGXTJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.3, ALogP 4.96, HBA 2, HBD 2, PSA 39.26, QED 0.68
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: NXIZGEWMXVGBLH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.41, ALogP 4.67, HBA 2, HBD 2, PSA 39.26, QED 0.7
Compound (SMILES): CCCCCCOc1ccc(C2(O)CCN(Cc3c[nH]c4ccccc34)CC2)cc1
InChIKey: FISUUARMPJZKMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 406.57, ALogP 5.61, HBA 3, HBD 2, PSA 48.49, QED 0.45
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: UAWALOZYZRTVNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.88, ALogP 4.7, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: ORIBLMYUFXRADV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 338.88, ALogP 5.38, HBA 1, HBD 1, PSA 19.03, QED 0.68
Compound (SMILES): CC(=O)NC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: IPQCNTXEUDGNJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 381.91, ALogP 4.45, HBA 2, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): N#CC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: XWQQVXPJZWZEFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 349.87, ALogP 4.88, HBA 2, HBD 1, PSA 42.82, QED 0.73
Compound (SMILES): COC(=O)C1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: VEEYYIQQKILMMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.89, ALogP 4.53, HBA 3, HBD 1, PSA 45.33, QED 0.67
Compound (SMILES): COC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KEFPLNQTZDBPPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 354.88, ALogP 4.96, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: CMIREZHKYCLJMD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 2.13 nM (pChEMBL 8.670000076293945)
Descriptors: MW 354.88, ALogP 4.61, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): Cn1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: MKCVGRWVINXSAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.88, ALogP 4.32, HBA 3, HBD 1, PSA 28.4, QED 0.76
Compound (SMILES): CCCCCCn1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: KHNRAYBLMYKIRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of quinpirole stimulated mitogenesis
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 425.02, ALogP 6.36, HBA 3, HBD 1, PSA 28.4, QED 0.43
Compound (SMILES): CCCCCCCCc1ccc([C@H]2C[C@H](COP(=O)(O)O)N[C@@H]2CO)cc1
InChIKey: DKHSWCUVNLYVPR-VAMGGRTRSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human recombinant S1P4 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@H]2C[C@H](CO)N[C@@H]2COP(=O)(O)O)cc1
InChIKey: DXYHOMLATOQDGJ-VAMGGRTRSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human recombinant S1P5 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 133.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@@H]2C[C@@H](COP(=O)(O)O)N[C@H]2CO)cc1
InChIKey: DKHSWCUVNLYVPR-UFYCRDLUSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human recombinant S1P5 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): CCCCCCCCc1ccc([C@@H]2C[C@@H](CO)N[C@H]2COP(=O)(O)O)cc1
InChIKey: DXYHOMLATOQDGJ-UFYCRDLUSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human recombinant S1P5 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 4, PSA 99.02, QED 0.32
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1
InChIKey: NBHPRWLFLUBAIE-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of PLD2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.88, ALogP 3.19, HBA 4, HBD 2, PSA 70.13, QED 0.67
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cnc2ccccc2c1
InChIKey: QYXQSMNQBJSTTJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of human PLD1 in Calu1 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.5, ALogP 2.94, HBA 5, HBD 2, PSA 83.02, QED 0.53
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: LHABRXRGDLASIH-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of GFP-tagged human PLD2 expressed in human HEK293 cells assessed as decrease in phosphatidylbutanol-[d9] production after 30 mins by mass spectrometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 421.48, ALogP 3.02, HBA 4, HBD 3, PSA 85.92, QED 0.46
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2ccccc2s1
InChIKey: NHABJQWMJCBJAR-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70496
Assay: Inhibition of N-terminally truncated rat PLD1 assessed as release of methyl-[3H]choline from choline-methyl-[3H]dipalmitoylphosphatidylcholine after 30 mins by exogenous substrate assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.54, ALogP 3.61, HBA 5, HBD 2, PSA 70.13, QED 0.52
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: XDEQHYWMTHWMQF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.28, ALogP 3.85, HBA 5, HBD 1, PSA 89.36, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: LFWGZXMTCUOPFI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.36, ALogP 4.66, HBA 3, HBD 1, PSA 63.08, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(C)cc2)cc1
InChIKey: BPQHAKKJCUVPDN-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK kinase domain expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 5.28, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNFHHOXCDUAYSR-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of [33P]ATP by kinase hotspot assay
Measurement: IC50 = 871.7 nM (pChEMBL 6.059999942779541)
Descriptors: MW 371.44, ALogP 5.15, HBA 5, HBD 1, PSA 60.18, QED 0.53
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: XNSZHQUDPHATEN-QFIPXVFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 458.56, ALogP 5.09, HBA 7, HBD 1, PSA 72.65, QED 0.37
Compound (SMILES): CN(C)Cc1ccc(-c2cc3onc(-c4ccccc4)c3c(=O)n2C)cc1
InChIKey: NOHFHPIPRSKJQF-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.43, ALogP 3.92, HBA 5, HBD 0, PSA 51.27, QED 0.55
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3ncnc(NCCN4CCNCC4)c23)cc1
InChIKey: DMZTWOCJNVKCBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.66, ALogP 4.35, HBA 8, HBD 2, PSA 78.69, QED 0.32
Compound (SMILES): CC(C)Nc1ncnc2oc(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccccc3)c12
InChIKey: SSVDSZIWJBBCNN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1029 nM (pChEMBL 5.989999771118164)
Descriptors: MW 442.56, ALogP 5.85, HBA 6, HBD 1, PSA 63.42, QED 0.37
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NC(CC(C)C)C(=O)O)c1=O
InChIKey: VHRFTKXADAZJCT-UVKLAMSESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.71, ALogP 3.95, HBA 8, HBD 4, PSA 167.69, QED 0.23
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCCc2cccs2)c1=O
InChIKey: IYNNJMRCPJPTMI-UXMRNZNESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 580.75, ALogP 4.76, HBA 8, HBD 3, PSA 130.39, QED 0.24
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2cc(OC)cc(OC)c2)c1=O
InChIKey: DWGRSJBIHVFBFL-QBHOUYDASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 620.75, ALogP 4.67, HBA 9, HBD 3, PSA 148.85, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2ccc3c(c2)OCCO3)c1=O
InChIKey: VIUJQQJJJZNKDP-UXMRNZNESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 604.7, ALogP 4.56, HBA 9, HBD 3, PSA 148.85, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O
InChIKey: PSEYKDQFSOGYNR-ZENAZSQFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 538.61, ALogP 2.3, HBA 10, HBD 4, PSA 184.85, QED 0.25
Compound (SMILES): CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O.O=C(O)C(F)(F)F
InChIKey: YMQHMWHRGTYISC-KHTASDDNSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of human recombinant caspase 8
Measurement: IC50 = 163.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 547.66, ALogP 1.79, HBA 11, HBD 4, PSA 188.09, QED 0.22
Compound (SMILES): c1ccc(-c2oc3nccc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: BDRDZIHCMNAENW-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.45, ALogP 5.75, HBA 4, HBD 1, PSA 47.29, QED 0.49
Compound (SMILES): c1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1
InChIKey: QUIQCYFSBGOBKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.51, ALogP 4.48, HBA 5, HBD 2, PSA 53.33, QED 0.5
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: WLKGPIPZNVLVAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 527.67, ALogP 4.19, HBA 8, HBD 2, PSA 75.03, QED 0.32
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: JPVQIIJQJZQGID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.67, ALogP 4.95, HBA 7, HBD 2, PSA 65.8, QED 0.31
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCn4ccnc4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: WYNDNQIGGGWABE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 508.63, ALogP 4.75, HBA 8, HBD 2, PSA 80.38, QED 0.28
Compound (SMILES): CC(C)N(CCOc1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1)C(C)C
InChIKey: KNNAWFQMISAWMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 541.74, ALogP 5.98, HBA 7, HBD 2, PSA 65.8, QED 0.23
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: ZMWKUKIYVSUWAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 525.7, ALogP 5.34, HBA 7, HBD 2, PSA 65.8, QED 0.29
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCc4ccncc4)c23)cc1
InChIKey: RSRIBZZUPWIEDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.66, ALogP 7.08, HBA 6, HBD 1, PSA 63.42, QED 0.21
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCc4cccnc4)c23)cc1
InChIKey: QKKHXTGUTLRIAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 518.66, ALogP 7.08, HBA 6, HBD 1, PSA 63.42, QED 0.21
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCCn4ccnc4)c23)cc1
InChIKey: JZVXAFREQFUEDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 521.67, ALogP 6.73, HBA 7, HBD 1, PSA 68.35, QED 0.19
Compound (SMILES): OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CCCC1
InChIKey: GPSVSZZDAKVKII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Binding affinity to GlyT1
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.05, ALogP 4.88, HBA 7, HBD 1, PSA 74.86, QED 0.49
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)C1
InChIKey: ISXKOYQKBFARFC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 496.05, ALogP 5.87, HBA 6, HBD 1, PSA 71.62, QED 0.4
Compound (SMILES): Ic1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: BHMLFPOTZYRDKA-IRXDYDNUSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]nisoxetine from NAT in Sprague-Dawley rat brain after 4 hrs by liquid scintillation analysis
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: TVYDDDOENZEUAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 500.71, ALogP 5.11, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: GIFJUNAMCWBYRP-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 357.45, ALogP 3.24, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: WLCAEXHUFPSPGJ-ZCHFLCOESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.47, ALogP 2.64, HBA 3, HBD 2, PSA 81.42, QED 0.85
Compound (SMILES): CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: UIIZCFCYQSHWAX-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: CBUFQCLXNNQQNG-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)O)(C3)C2
InChIKey: QILGSQJABZWEBZ-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.9, ALogP 3.89, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2
InChIKey: DMVIIJMQXBNBLF-JFCQCOQKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.91, ALogP 3.29, HBA 3, HBD 2, PSA 81.42, QED 0.81
Compound (SMILES): COc1ccc(OC(C)(C)C(=O)N[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)cc1
InChIKey: MNVKIDPRYUGTTG-SMGMVZIQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 386.49, ALogP 2.65, HBA 4, HBD 2, PSA 90.65, QED 0.79
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)O)cc1)(C3)C2
InChIKey: DCBFGNRLHATVPF-CGNBIZHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 525.05, ALogP 4.82, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(C(=O)NS(C)(=O)=O)cc1)(C3)C2
InChIKey: FWQHBEAXEAYWHI-OMBHASPYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 602.15, ALogP 3.81, HBA 6, HBD 3, PSA 130.67, QED 0.4
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(-c4nnn[nH]4)cc1)(C3)C2
InChIKey: KGIDONLAXKMIKG-CGNBIZHPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 549.08, ALogP 4.31, HBA 6, HBD 3, PSA 121.89, QED 0.39
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccc(S(N)(=O)=O)cc1)(C3)C2
InChIKey: AGDRECLEKQYTNN-RWLLMLSVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 560.12, ALogP 3.77, HBA 5, HBD 3, PSA 127.59, QED 0.45
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1cncs1)(C3)C2
InChIKey: IZDUDJSLGJQVDK-DBZHFTGUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 488.05, ALogP 4.58, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCc1ccncc1)(C3)C2
InChIKey: ACTSGYPIYRZKBB-FABQGSKSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 482.02, ALogP 4.52, HBA 4, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](C(=O)NCC(N)=O)(C3)C2
InChIKey: XFHOFUPMDXTOPP-JWAOMMGVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.96, ALogP 2.41, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CNC(=O)NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(C3)C2
InChIKey: RJTGWEXIFPHKQR-LAUHKBAVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.96, ALogP 3.26, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](CO)(C3)C2
InChIKey: SPQSNGFEASBQGI-YLGPJNIESA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.91, ALogP 3.8, HBA 3, HBD 2, PSA 58.56, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1C2CC3CC1C[C@](COCC(=O)O)(C3)C2
InChIKey: ONHLADOANHWPPY-LQBDUSRCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51661
Assay: Inhibition of mouse 11beta-HSD2 by SPA
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 435.95, ALogP 3.91, HBA 4, HBD 2, PSA 84.86, QED 0.65