lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1
InChIKey: DZAUSKKPHXFGNN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B2
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.47, ALogP 3.34, HBA 9, HBD 0, PSA 79.99, QED 0.61
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)c1
InChIKey: BRWGPJJHNMJVTG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3C)SC2)c1
InChIKey: VXSBUNRFIVFIJO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.42, ALogP 3.62, HBA 6, HBD 0, PSA 52.3, QED 0.73
Compound (SMILES): COc1cccc(C2=Nn3c(nnc3-c3ccccc3O)SC2)c1
InChIKey: BJKWXSCCROOKPS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.39, ALogP 3.02, HBA 7, HBD 1, PSA 72.53, QED 0.79
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(OC)cc3)SC2)cc1
InChIKey: NCMKRJBGQAIBBB-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 352.42, ALogP 3.32, HBA 7, HBD 0, PSA 61.53, QED 0.72
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2ccc(OC)cc2OC)CS3)c1
InChIKey: UJTIAJBAKGNKSO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): COc1cccc(-c2nnc3n2N=C(c2cc(OC)ccc2OC)CS3)c1
InChIKey: CQNPWELPYUQUKL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.45, ALogP 3.33, HBA 8, HBD 0, PSA 70.76, QED 0.67
Compound (SMILES): CC1CCN(c2cc(N3CCN(C)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIKey: DXPSQKSTVIVZLV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt3 after 25 mins by fluorescence polarization
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.53, ALogP 3.13, HBA 5, HBD 2, PSA 78.4, QED 0.82
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYLCLJYJJSLIFC-URLMMPGGSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 expressed in CHO cells by FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 619.71, ALogP 4.53, HBA 6, HBD 3, PSA 107.97, QED 0.28
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: GPMRAYXRPZKTFK-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 618.72, ALogP 4.56, HBA 6, HBD 4, PSA 110.77, QED 0.24
Compound (SMILES): CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FDUNRVDGFUHUJI-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 617.73, ALogP 5.08, HBA 5, HBD 3, PSA 98.74, QED 0.26
Compound (SMILES): CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: BQOZRTKLLZQOLL-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 632.75, ALogP 4.95, HBA 6, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCOc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: YEZDYUAEDBVCGS-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 635.71, ALogP 4.41, HBA 7, HBD 3, PSA 117.2, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: XLBWUOMBCABEHD-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 634.72, ALogP 4.44, HBA 7, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: WUYOJSGIKRCAKP-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 550.73, ALogP 3.54, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]2CCc3ccccc32)cc(N2CCCCS2(=O)=O)c1
InChIKey: PRQFEELAHDKHBV-RWSKJCERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 576.76, ALogP 4.03, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCc3ccc(OC)cc32)cc(N2CCCCS2(=O)=O)c1
InChIKey: AZLWHCAOZGWHCN-XXWVNBFBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 606.79, ALogP 4.04, HBA 7, HBD 4, PSA 120, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: FRCSXRRNAXDKOX-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 568.74, ALogP 2.76, HBA 8, HBD 4, PSA 128.59, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: SHIKCAICRTZTAO-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 580.75, ALogP 3.55, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: OYRJVJLVRLQYHL-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 616.73, ALogP 3.83, HBA 7, HBD 4, PSA 120, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccco2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: DZDPXRZSBXSGCD-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 570.71, ALogP 3.14, HBA 8, HBD 4, PSA 133.14, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: UGVUREZIOUDVMM-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as amyloid beta40 production in human SHSY5Y-APP-wt cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 598.74, ALogP 3.69, HBA 7, HBD 4, PSA 120, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cnn(CC)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: KNUSIDUILOGCPF-AHKZPQOWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 87100 nM (pChEMBL 4.059999942779541)
Descriptors: MW 586.73, ALogP 2.9, HBA 8, HBD 4, PSA 128.59, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)c(F)c(N2CCCCS2(=O)=O)c1
InChIKey: DGEILIRHSDUTDK-XTEPFMGCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D expressed in CHO cells by FRET assay
Measurement: IC50 = 2653 nM (pChEMBL 5.579999923706055)
Descriptors: MW 636.71, ALogP 4.7, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(=N)N)cc2)cc1
InChIKey: MIEKBLPHNQZVQQ-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET based peptide cleavage assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 486.96, ALogP 5.48, HBA 5, HBD 3, PSA 110.2, QED 0.18
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCN(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: JGSJEYLQTZAQRG-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 496.59, ALogP 0.65, HBA 8, HBD 2, PSA 128.72, QED 0.43
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CC=C(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: ZKFYETVHOLUSNG-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 493.58, ALogP 1.62, HBA 7, HBD 2, PSA 125.48, QED 0.46
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1
InChIKey: IDSXRTDVRWTZOK-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 495.6, ALogP 1.71, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: XQWLHPWPDQSALN-HWFRFQLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GNWOYARHUGPZGJ-JBOQNHBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor expressed in CHO cells assessed as release of intracellular calcium ions by aequorin luminescence-based calcium assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.7, ALogP 1.81, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: LCSGBFCHAFMKLD-QAXCHELISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at delta opioid receptor expressed in CHO cells assessed as release of intracellular calcium ions by aequorin luminescence-based calcium assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 623.75, ALogP 2.43, HBA 6, HBD 5, PSA 167.85, QED 0.15
Compound (SMILES): O=C(O[C@H]1CCOC1)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3F)CC2)(C(=O)NO)CC1
InChIKey: JWVKYLLQNXGDRB-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 513.59, ALogP 1.85, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: OJSMIPQPXMBSTI-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.63, ALogP 2.02, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: IVYQYYDKKZBNTO-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.64, ALogP 1.89, HBA 8, HBD 2, PSA 149.27, QED 0.42
Compound (SMILES): Cc1cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)cc(C)c1C#N
InChIKey: REAAGXUAXYMPTM-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 548.66, ALogP 2.2, HBA 8, HBD 2, PSA 149.27, QED 0.41
Compound (SMILES): Cc1cc(C)cc(C2CCN(S(=O)(=O)CC3(C(=O)NO)CCN(C(=O)O[C@H]4CCOC4)CC3)CC2)c1
InChIKey: ANOPQMHOFNTJCB-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.65, ALogP 2.33, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@H]3CCOC3)CC2)CC1
InChIKey: AQXFSOLTNZQWIK-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.62, ALogP 0.83, HBA 9, HBD 2, PSA 152.51, QED 0.4
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3(C)CCOC3)CC2)CC1
InChIKey: CTRWITLGGIGPOB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.65, ALogP 2.41, HBA 7, HBD 2, PSA 125.48, QED 0.43
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3COCC3(C)C)CC2)CC1
InChIKey: VVHOXHYIVMZQIO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 537.68, ALogP 2.65, HBA 7, HBD 2, PSA 125.48, QED 0.42
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCCC3O)CC2)CC1
InChIKey: JRYQAIVHIZIBOQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 4999 nM (pChEMBL 5.300000190734863)
Descriptors: MW 523.65, ALogP 2.14, HBA 7, HBD 3, PSA 136.48, QED 0.38
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCNC3)CC2)CC1
InChIKey: PWJXCFJUGNPSAZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.64, ALogP 1.59, HBA 7, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCCN3)CC2)CC1
InChIKey: IKHATIJQVUIUCY-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.67, ALogP 1.98, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCCN3)CC2)CC1
InChIKey: IKHATIJQVUIUCY-OAQYLSRUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 522.67, ALogP 1.98, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCCN3)CC2)CC1
InChIKey: RMPKUSBLGZHQII-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 547.68, ALogP 1.85, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCCN3)CC2)CC1
InChIKey: RMPKUSBLGZHQII-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 547.68, ALogP 1.85, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCNC3)CC2)CC1
InChIKey: GHULRYOEOZAXEG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.65, ALogP 1.46, HBA 8, HBD 3, PSA 152.07, QED 0.37
Compound (SMILES): Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@@H]3CCCN3)CC2)CC1
InChIKey: NUZIOEFGCJGHAK-QFIPXVFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.66, ALogP 1.76, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC[C@H]3CCCN3)CC2)CC1
InChIKey: NUZIOEFGCJGHAK-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.66, ALogP 1.76, HBA 8, HBD 3, PSA 152.07, QED 0.35
Compound (SMILES): N=C(N)NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1
InChIKey: XWWAMKGNSKOVNS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 assessed as reduction of total cellular amyloid beta formation by ELISA
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 516.4, ALogP 4.85, HBA 4, HBD 4, PSA 113, QED 0.22
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: IQPCHXGNQWZETD-UOYMAUKRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 440.89, ALogP 1.2, HBA 10, HBD 4, PSA 143.65, QED 0.5
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: HRNDSWNULCAEJC-UOYMAUKRSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 456.96, ALogP 1.36, HBA 10, HBD 4, PSA 126.58, QED 0.39
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NCc2ccccc2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: BMRVDDGTZHJXLB-OVJGHYRJSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.99, ALogP 2.77, HBA 10, HBD 4, PSA 143.65, QED 0.35
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=O)NC2CCCC2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: YJPHLIIWWKMHRA-VMEXJKBYSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 494.98, ALogP 2.51, HBA 10, HBD 4, PSA 143.65, QED 0.44
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COC(=S)NC2CCCC2)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: IKXCMIIECVYXPF-VMEXJKBYSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane
Measurement: Ki = 6845 nM (pChEMBL 5.170000076293945)
Descriptors: MW 511.05, ALogP 2.68, HBA 10, HBD 4, PSA 126.58, QED 0.34
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: YBQQLLKWBSKWCA-HOUWJUEGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 442.86, ALogP 0.05, HBA 11, HBD 4, PSA 152.88, QED 0.47
Compound (SMILES): CNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: RYGIFFCNIBVJRY-HOUWJUEGSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.93, ALogP 0.21, HBA 11, HBD 4, PSA 135.81, QED 0.36
Compound (SMILES): CCCNC(=S)OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@](C)(O)[C@@H]1O
InChIKey: ZFTMOVFPLONUAZ-DIDGMBCJSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in pig striatum membrane
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 486.98, ALogP 0.99, HBA 11, HBD 4, PSA 135.81, QED 0.33
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)ncnc21
InChIKey: BVOLJUDYJILMMW-QTDMDRALSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CHA (N6-cyclohexyl adenosine) to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 349.39, ALogP 0.18, HBA 9, HBD 4, PSA 125.55, QED 0.62
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: MMPAUXMIDJWGFO-ROMFRFKVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptors in bovine cortical membranes
Measurement: Ki = 8570 nM (pChEMBL 5.070000171661377)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIKey: YJVKOFLUBFQEDK-VQHVLOKHSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.46, ALogP 3.1, HBA 6, HBD 1, PSA 75.25, QED 0.62
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)ncnc21
InChIKey: BPEIIXZHZSYVFH-LVSZHXFLSA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Agonist activity at adenosine A1 receptor in pig cortical membrane assessed as stimulation of GTPgammaS binding
Measurement: EC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 351.36, ALogP -0.97, HBA 10, HBD 4, PSA 134.78, QED 0.55
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XEAJNSCYKKKRRS-KWGHVAAJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CGS21680 from adenosine A1 receptor in bovine striatum membrane
Measurement: Ki = 4689 nM (pChEMBL 5.329999923706055)
Descriptors: MW 371.78, ALogP -0.71, HBA 10, HBD 4, PSA 134.78, QED 0.51
Compound (SMILES): O=C(Nc1cc2ccccc2oc1=O)c1ccccc1
InChIKey: RXHSXTPNFVSJKM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.27, ALogP 3.05, HBA 3, HBD 1, PSA 59.31, QED 0.72
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N[C@@H]3CCOC3)nc(Cl)nc21
InChIKey: PKAKDOUFCOQHOJ-RAPCHXAISA-N
Target: A1 adenosine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q4VQ11
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in pig cortical membrane
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.81, ALogP -0.32, HBA 10, HBD 4, PSA 134.78, QED 0.52
Compound (SMILES): NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1
InChIKey: YQQFRBUHZZNTGY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.56, ALogP 3.61, HBA 8, HBD 3, PSA 126.88, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)c1ccccc1
InChIKey: DAJBUTDDFYLLSS-LLOGBAKRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 557.64, ALogP 5.75, HBA 5, HBD 2, PSA 99.06, QED 0.33
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@@H](C#N)Cc1ccccc1
InChIKey: LLEYFYXOCVQUBI-PKXQUSJVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 2834 nM (pChEMBL 5.550000190734863)
Descriptors: MW 571.67, ALogP 5.62, HBA 5, HBD 2, PSA 99.06, QED 0.31
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C)(C)C#N
InChIKey: MQLWDLYYNYALHH-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 2489 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509.59, ALogP 4.78, HBA 5, HBD 2, PSA 99.06, QED 0.51
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
InChIKey: BHXUXLQVSXLWEI-UIOOFZCWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 561.67, ALogP 5.56, HBA 5, HBD 2, PSA 99.06, QED 0.37
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CCC1)C1CCC1
InChIKey: WHRUFVREOVSTHY-NSOVKSMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.72, ALogP 6.34, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): C[C@@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
InChIKey: STBKPRWJLMIORW-HDBFHEOPSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 615.64, ALogP 6.11, HBA 5, HBD 2, PSA 99.06, QED 0.3
Compound (SMILES): C[C@H](C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1)C(F)(F)F
InChIKey: STBKPRWJLMIORW-XATISFHKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 615.64, ALogP 6.11, HBA 5, HBD 2, PSA 99.06, QED 0.3
Compound (SMILES): CC(F)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC(C#N)(C1CC1)C1CC1
InChIKey: LWTHIEWNFZTHDQ-ZEQRLZLVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 583.62, ALogP 5.56, HBA 5, HBD 2, PSA 99.06, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(Cl)Cl)C(=O)NC(C#N)(C3CC3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: SLXORIBUVHTOOX-UPVQGACJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.51, ALogP 5.71, HBA 5, HBD 2, PSA 99.06, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc([C@H](N[C@@H](CC(F)(F)F)C(=O)NC(C#N)(C3CC3)C3CC3)C(F)(F)F)cc2)cc1
InChIKey: MRFFFLZDQYKPHZ-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 587.59, ALogP 5.47, HBA 5, HBD 2, PSA 99.06, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)N1
InChIKey: WMOKBKUDIRNAKD-XYOKQWHBSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL3
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 1.36, HBA 4, HBD 3, PSA 100.43, QED 0.59
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)c1
InChIKey: SKNKQCUDNWAXHL-LDADJPATSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9529 nM (pChEMBL 5.019999980926514)
Descriptors: MW 407.81, ALogP 3.93, HBA 4, HBD 2, PSA 91.64, QED 0.51
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1cccc(Cl)c1
InChIKey: DZTFRDMOGLIUFL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.88, ALogP 4.17, HBA 7, HBD 2, PSA 88.24, QED 0.27
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2ccc(O)c(O)c2)cc1
InChIKey: GDWOAVFPULCMCY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP by analogous luminescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.38, ALogP 2.06, HBA 9, HBD 2, PSA 110.36, QED 0.39
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(/C=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O
InChIKey: IBRUAZCIQDEKQL-ACCUITESSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Binding affinity to Cdc25A (336-523) expressed in Escherichia coli by steady-state kinetic assay
Measurement: Ki = 29160 nM (pChEMBL 4.539999961853027)
Descriptors: MW 433.92, ALogP 5.24, HBA 5, HBD 2, PSA 69.27, QED 0.55
Compound (SMILES): Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIKey: DDVVRHNNOPQPGB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as MIP-1-alpha-induced Ca2+ mobilization
Measurement: IC50 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 499.66, ALogP 4.63, HBA 5, HBD 0, PSA 66.62, QED 0.38
Compound (SMILES): Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: ZWVZORIKUNOTCS-OAQYLSRUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 with ATP concentration at 1/2Km
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 479.97, ALogP 3.86, HBA 6, HBD 4, PSA 106.27, QED 0.33
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cccc(C(=O)O)c3)CC2)C1
InChIKey: GRONLKSEJFKZBS-NAKRPHOHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 584.6, ALogP 7.11, HBA 3, HBD 2, PSA 69.64, QED 0.34
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3cncnc3)CC2)C1
InChIKey: JCJWFLPZJBEMKB-NOZRDPDXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from CCR2 receptor in human monocytes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.57, ALogP 6.2, HBA 4, HBD 1, PSA 58.12, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C(=O)N(C)C)CC2)c([C@@H](N)C(C)C)c1
InChIKey: SXCMSCHMAVFUOD-DURWQBQJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at MC4 receptor assessed as inhibition of alpha-MSH-stimulated cAMP production
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.13, ALogP 4.49, HBA 4, HBD 1, PSA 73.12, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: DQDBCHHEIKQPJD-ODKJCKIQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human NTS1 receptor expressed in CHOK1 cells co-expressing Galphaq-RlucII(121)/Gbeta1/GFP10-Ggamma1 assessed as Galpha-q stimulation incubated for 15 mins by BRET assay
Measurement: EC50 = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 817.01, ALogP -1.1, HBA 10, HBD 13, PSA 344.06, QED 0.03
Compound (SMILES): O=C(Cn1cc(Nc2nncc3cc(OCCCN4CCC[C@@H]4CO)ccc23)cn1)Nc1cccc(F)c1F
InChIKey: NZUICIGFUCOURS-HXUWFJFHSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.57, ALogP 3.71, HBA 9, HBD 3, PSA 117.43, QED 0.25
Compound (SMILES): NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1
InChIKey: HXHAJRMTJXHJJZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 532.41, ALogP 3.86, HBA 6, HBD 3, PSA 109.58, QED 0.4
Compound (SMILES): CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2CC(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: UGGGUUOMJJSLOR-FJEPWZHXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 455.56, ALogP 4.56, HBA 6, HBD 1, PSA 73.44, QED 0.36
Compound (SMILES): CCO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: QGMACHJORMNYMR-FJEPWZHXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-src
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 455.56, ALogP 4.88, HBA 6, HBD 1, PSA 73.44, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: JDVIBJLNEIKOTF-VDXNIVNJSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of 125I-[Tyr3]-NT from human NTS2 receptor
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 760.98, ALogP 0.63, HBA 10, HBD 9, PSA 272.3, QED 0.07
Compound (SMILES): C#CCN1CCC(CS(=O)(=O)c2ccc(Oc3ccccc3)cc2)(C(=O)NO)CC1
InChIKey: PRJCFROAJDAXAD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 428.51, ALogP 2.47, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): Cc1ccc(Oc2ccc(Nc3ncnc4cccc(O[C@H](C)C(=O)N(C)C)c34)cc2C)cn1
InChIKey: XNXUDGXKTVZKLB-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 457.53, ALogP 5.03, HBA 7, HBD 1, PSA 89.47, QED 0.42
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C
InChIKey: XGGPNQWFYUZWNO-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.53, ALogP 4.02, HBA 8, HBD 1, PSA 98.06, QED 0.39
Compound (SMILES): C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1
InChIKey: RZPOCZHUFDCVQZ-QGZVFWFLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated human EGFR autophosphorylation in KB cells
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 515.6, ALogP 3.85, HBA 10, HBD 1, PSA 107.29, QED 0.35
Compound (SMILES): CC[C@@H](C)Nc1ncc(C(=O)Nc2cc(C(=O)NC)ccc2C)s1
InChIKey: OYOUIHFZUAKCEF-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human p38-gamma
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.46, ALogP 3.27, HBA 5, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12
InChIKey: ANXLTXNOZIKJSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.49, ALogP 3.09, HBA 4, HBD 2, PSA 106.06, QED 0.6
Compound (SMILES): CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ILEJORXRDPNPIM-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of human [125I]IL-8 from human CXCR2
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 393.44, ALogP 3, HBA 6, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): C[C@@](N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: DNCAZYRLRMTVSF-JTQLQIEISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.2, ALogP 0.64, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: JFRYYGVYCWYIDQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as blockade of acid-induced receptor activation by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.33, ALogP 3.87, HBA 4, HBD 1, PSA 61.36, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1
InChIKey: GDGUOCFTHNGPBK-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Mode of action assay - current amplitude concentration response for derivatives of ZTZ240, a potentiator of KCNQ2 potassium channels. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.)]
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 268.65, ALogP 3.27, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
InChIKey: KHPKQFYUPIUARC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 mediated PGE2 production in IL-1-beta-induced human dermal fibroblast cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 293.73, ALogP 4.16, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
InChIKey: VZTUKBKUWSHDFM-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 265.31, ALogP 2.83, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): COc1c(O)c2c3c(nccc3c1OC)C(C)(C)c1cc(O)ccc1-2
InChIKey: CUEIWVZJOPCMPT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]DA from rat DAT
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 337.38, ALogP 3.97, HBA 5, HBD 2, PSA 71.81, QED 0.74
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(C)=O)c1-3
InChIKey: DDXVSTOHMBOXGN-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.42, ALogP 4.14, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCCC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: JGCVBGVDWQJTDF-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]ketanserin from human dopamine D2 receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 5.31, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21
InChIKey: LHXOCOHMBFOVJS-OAHLLOKOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 1 min by Ellman's method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): COc1cc2c(cc1O)C[C@H]1c3c(c(I)c(O)c(OC)c3-2)CCN1C
InChIKey: YCBIBKGMUXWRRT-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 453.28, ALogP 3.47, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CN(C)C)c3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IGEDPAQDLDJKOH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 460.54, ALogP 3.93, HBA 8, HBD 1, PSA 98.31, QED 0.43
Compound (SMILES): CN1CCc2ccc3[nH]c(=O)c4cccc5c4c3c2[C@H]1C5
InChIKey: GTFWUPYRBYXCRC-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity at 5HT7 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): CN1CCc2ccc3c(=O)[nH]c4cccc5c4c3c2[C@H]1C5
InChIKey: DTLGJDYEVFKDLJ-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 276.34, ALogP 2.77, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Cc1cc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)cc(C)n1
InChIKey: HZUKSEBFKWBMBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.48, ALogP 3.88, HBA 8, HBD 1, PSA 107.96, QED 0.49
Compound (SMILES): Cc1cc2occ(CN(C)CCN(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C
InChIKey: JZNXLPPJRFFECJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to GST-tagged human TNF-alpha by fluorescence assay in presence of 2.5 % MeOH as solvent
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 547.62, ALogP 6.94, HBA 5, HBD 0, PSA 41.62, QED 0.21
Compound (SMILES): CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1
InChIKey: ZKXLQCIOURANAD-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 cYTA48P envelope glycoprotein gp120 infected in human TZM-b1 cells assessed as induction of conformational changes measured after 48 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.85, ALogP 2.7, HBA 3, HBD 3, PSA 70.23, QED 0.73
Compound (SMILES): NC1=N/C(=C2/CCNC(=O)c3[nH]ccc32)C(=O)N1
InChIKey: JYRJOQGKGMHTOO-VURMDHGXSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 245.24, ALogP -0.7, HBA 4, HBD 4, PSA 112.37, QED 0.45
Compound (SMILES): NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O
InChIKey: SAYGKHKXGCPTLX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 279.3, ALogP 2.14, HBA 3, HBD 3, PSA 98.21, QED 0.8
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@@H]12
InChIKey: AZJUJOFIHHNCSV-KCQAQPDRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 234.34, ALogP 3.16, HBA 2, HBD 0, PSA 34.14, QED 0.69