lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cc(Cl)c(Cl)cc1Cl
InChIKey: LHJGJYXLEPZJPM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 197.45, ALogP 3.35, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Oc1ccc(Cl)cc1Cl
InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 163, ALogP 2.7, HBA 1, HBD 1, PSA 20.23, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: ILJVRJUUILWDAL-PWRODBHTSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 516.64, ALogP 2, HBA 6, HBD 4, PSA 169.21, QED 0.12
Compound (SMILES): CCCC(CCC)C(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: ZLBWPTOIKZRGCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.38, ALogP 2.44, HBA 5, HBD 3, PSA 149.42, QED 0.56
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNS(=O)(=O)c2ccc(I)cc2)s1
InChIKey: CBNHHPMBIUENPL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 517.35, ALogP 0.1, HBA 8, HBD 3, PSA 161.21, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: MVJGBJOMTDVGRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.43, ALogP 0, HBA 8, HBD 3, PSA 161.21, QED 0.63
Compound (SMILES): FC(F)(F)c1cc(COCC(c2cccc(Cl)c2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: XPQVVEFXDFZVJS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.85, ALogP 5.54, HBA 3, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): CC(C)CC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: OTLBNHZTXGDECC-PBCYIKCTSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 818.82
Compound (SMILES): CCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: DXVPYCVUSYGMPF-PBCYIKCTSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 818.82
Compound (SMILES): CCCCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: FMCWFOLOVQNFCC-OZILHEDHSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 832.85
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCNC(=O)CBr)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: KSUHXCLMFNDGPR-NUOXGPLLSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding activity against Glucose transporter in human erythrocyte membrane using [125I]7-IHPP-Fsk as the radioligand.
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 617.53, ALogP 1.76, HBA 9, HBD 4, PSA 160.49, QED 0.14
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: SSZDLLLBLRGOTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.3, ALogP 3.25, HBA 3, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC
InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 399.56, ALogP 5.72, HBA 5, HBD 0, PSA 56.26, QED 0.5
Compound (SMILES): CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CC
InChIKey: GWWOBTIPLRGIDS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 385.53, ALogP 5.33, HBA 5, HBD 0, PSA 56.26, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CC
InChIKey: WYZGZKCWULQWSH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes.
Measurement: Ki = 6130 nM (pChEMBL 5.210000038146973)
Descriptors: MW 371.5, ALogP 4.94, HBA 5, HBD 0, PSA 56.26, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: KYLIQFFMWCKGQT-FCEKVYKBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its 50% inhibitory concentration against human protease enzyme trypsin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 663.82, ALogP 2.73, HBA 7, HBD 5, PSA 198.31, QED 0.07
Compound (SMILES): CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: ZTECGOSTMUBKKB-SMIHKQSGSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 659.79, ALogP 1.09, HBA 9, HBD 5, PSA 224.61, QED 0.04
Compound (SMILES): COC(=O)CN(NC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(=O)NCCc1ccccc1
InChIKey: MFOXSMSRHDMOGP-ZLNRFVROSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its 50% inhibitory concentration against cow protease enzyme trypsin
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 645.76, ALogP 0.7, HBA 9, HBD 5, PSA 224.61, QED 0.05
Compound (SMILES): CN(C(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C)c1ccccc1
InChIKey: OKVPDEXTEJGPIM-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 406.57, ALogP 4.56, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CC(=O)NN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JZZWMWGEHSTGFZ-XUVXKRRUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its 50% inhibitory concentration against cow protease enzyme trypsin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 458.56, ALogP 0.61, HBA 5, HBD 4, PSA 159.98, QED 0.13
Compound (SMILES): O=C(NNC(=O)c1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: JBCMKCOMUDVHNE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.21, ALogP 4.22, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC(=O)NN(CCCc1ccccc1)C(=O)[C@@H]1CCCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: GBQFTVLECCWXAC-BHDDXSALSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Compound was evaluated for its 50 percent inhibitory concentration against human Coagulation factor VII
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 486.62, ALogP 1.04, HBA 5, HBD 4, PSA 159.98, QED 0.11
Compound (SMILES): COC(=O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: DMAAYDZJXUUROB-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 422.94, ALogP 5.82, HBA 5, HBD 0, PSA 44.12, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: DPIMGXPIHCVDKS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 408.91, ALogP 5.73, HBA 4, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): COC(=O)c1cccc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)c1
InChIKey: NBZXLCUOSZMWEC-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 422.94, ALogP 5.82, HBA 5, HBD 0, PSA 44.12, QED 0.29
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: LGSONVJOYHVSKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.85, ALogP 3.14, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1F
InChIKey: PIEHBNQXHZIETI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 316.4, ALogP 2.63, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): CCCC(CCC)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: VQEFALSVKDRQBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 312.44, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: JLEFSVNCAPPYAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 298.41, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1OC
InChIKey: MVLPVVYJOQLEQH-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.37, ALogP 2.85, HBA 6, HBD 1, PSA 88.43, QED 0.66
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1ccc2ccccc2c1
InChIKey: BHGKYYRQGUSTGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.31, ALogP 3.05, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)cc1
InChIKey: FSHSFSWCXDGVQS-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 406.57, ALogP 4.85, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)C2CCC3C4CCC5NC(=O)C=C[C@]5(C)C4CC[C@]23C)c1
InChIKey: OEHMLOUHECZJOD-UVEGVAQISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 406.57, ALogP 4.85, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21
InChIKey: TUZYXOIXSAXUGO-PZAWKZKUSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of human liver OATP1B3 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E17-betaG uptake incubated for 5 mins by scintillation counting
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CCc1ccc2[nH]cc(CCN)c2c1
InChIKey: HNICQKBUQQHUMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 188.27, ALogP 2.23, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc(C(=O)OCC)c1
InChIKey: ZVDLSNQVKXRSFK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human recombinant Thromboxane A2 receptor was determined using radioligand competition binding assay
Measurement: Ki > 71000 nM (pChEMBL 4.14900016784668)
Descriptors: MW 509.03, ALogP 6.38, HBA 7, HBD 0, PSA 70.42, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIKey: OXNIZHLAWKMVMX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLA8
Assay: Agonist activity at full length mouse TRPA1 transfected in HEK293F cells assessed as increase in Ca2+ influx by FLIPR calcium assay
Measurement: EC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 229.1, ALogP 1.12, HBA 7, HBD 1, PSA 149.65, QED 0.6
Compound (SMILES): COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)ccc1O
InChIKey: URAHCRSLMJYETI-NTEUORMPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.35, ALogP 2.55, HBA 6, HBD 2, PSA 99.43, QED 0.65
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN=C=S)[C@@]2(C)O1
InChIKey: VVJKHTANQSKZOE-PNUNPAGSSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding activity against Glucose transporter in human erythrocyte membrane using [125I]7-IHPP-Fsk as the radioligand.
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.63, ALogP 1.79, HBA 9, HBD 4, PSA 137.68, QED 0.2
Compound (SMILES): CCCC(CCC)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: REPZRYUMMQISHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 326.46, ALogP 2.21, HBA 3, HBD 2, PSA 89.26, QED 0.73
Compound (SMILES): Cc1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: IQGMENHFBGCZBZ-ITVHTBEXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 866.86
Compound (SMILES): Cc1cccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)c1
InChIKey: MKPARQUSNGRQFS-ITVHTBEXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 866.86
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(CCOCCc2ccccc2)CCN1C(=O)CCc1cc(OC)c(OC)c(OC)c1
InChIKey: JTQMQGCPOMWXGF-KSXVSBSBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for inhibitory activity against cathepsin D
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 746.95, ALogP 3.81, HBA 9, HBD 3, PSA 138.9, QED 0.13
Compound (SMILES): O=C/C=C/c1ccc(O)cc1
InChIKey: CJXMVKYNVIGQBS-OWOJBTEDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 148.16, ALogP 1.6, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): OC[C@H]1NCC[C@@H](O)[C@@H]1O
InChIKey: YZNNBIPIQWYLDM-HSUXUTPPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as production of p-nitrophenol at by spectrophotometry
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 147.17, ALogP -1.94, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)C1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C
InChIKey: UGSQUXYEAXCLHB-JURUDPSVSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 406.57, ALogP 4.85, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCNC(=O)CBr)[C@@]2(C)O1
InChIKey: ZKNXIXAZHYISHJ-AOJWNCTJSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding activity against Glucose transporter in human erythrocyte membrane using [125I]7-IHPP-Fsk as the radioligand.
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 575.5, ALogP 1.19, HBA 8, HBD 5, PSA 154.42, QED 0.18
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccccc1
InChIKey: HMTQHYZKAYZSKP-YADHBBJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 426.56, ALogP 1.46, HBA 5, HBD 5, PSA 130.47, QED 0.35
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCN=C=S)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: GKSBVJZOTQROQH-VYHDIKPLSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Binding activity against Glucose transporter in human erythrocyte membrane using [125I]7-IHPP-Fsk as the radioligand.
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.66, ALogP 2.36, HBA 10, HBD 3, PSA 143.75, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: QFDQJGWBGDLMEH-AWGCQBATSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 804.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: RRAKHAIESIPIKE-AWGCQBATSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Inhibitory concentration against Human pancreatic Serine protease chymotrypsin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 804.79
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12
InChIKey: JWJOTENAMICLJG-NKJVGWOCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 528.54, ALogP 6.58, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: KLNHGSFLGAYBKI-SZPZYZBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 442.56, ALogP 1, HBA 6, HBD 6, PSA 150.7, QED 0.32
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(O)c3)CCC12
InChIKey: NOUYCYGNOBPMES-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 408.54, ALogP 4.24, HBA 3, HBD 3, PSA 78.43, QED 0.68
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)NCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: YAPUNMULEJCRPY-HDICACEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 386.45, ALogP -0.23, HBA 6, HBD 6, PSA 150.7, QED 0.33
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](O)c3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: KWWMUYWJDSLOAW-OLOOMHLZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 541.63, ALogP 0.01, HBA 8, HBD 5, PSA 181.81, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCCCCNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: GHFRSFJFEXFNGH-YADHBBJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 442.56, ALogP 1.17, HBA 6, HBD 6, PSA 150.7, QED 0.29
Compound (SMILES): Nc1cccc(-c2ccc(C(=O)CNC(=O)CCn3c4c(c(=O)[nH]c3=O)CSCC4)cc2)c1
InChIKey: POIOVHOBWCSGOH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.55, ALogP 1.96, HBA 7, HBD 3, PSA 127.05, QED 0.36
Compound (SMILES): NC(C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C(c1ccccc1)c1ccccc1
InChIKey: VTUWWZYFAXSACB-LFQPHHBNSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Selectivity was evaluated as the binding affinity between thrombin versus trypsin.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 496.44, ALogP 4.76, HBA 3, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)NCCCCNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: FAMPXKRAIPNAHQ-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.51, ALogP 1.14, HBA 4, HBD 4, PSA 110.24, QED 0.44
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FPYBEUBFEPPARH-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 414.51, ALogP 0.55, HBA 6, HBD 6, PSA 150.7, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: RRGJXNYBDGUXGY-WMPKNSHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 498.67, ALogP 2.56, HBA 6, HBD 6, PSA 150.7, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: VNIKIAIFGZCFAJ-HNRBIFIRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 526.72, ALogP 3.34, HBA 6, HBD 6, PSA 150.7, QED 0.2
Compound (SMILES): NCCNCCc1ccc(Cl)c(Cl)c1
InChIKey: ODVXDOIVSLSBSO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 233.14, ALogP 2.08, HBA 2, HBD 2, PSA 38.05, QED 0.76
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JCIAONMFGLNKAM-SZPZYZBQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 442.56, ALogP 1.33, HBA 6, HBD 6, PSA 150.7, QED 0.26
Compound (SMILES): NC(=O)COc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIKey: FWIBHIYGJBNQCZ-FXAWDEMLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity was evaluated on serine protease trypsin.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.97, ALogP 1.72, HBA 5, HBD 3, PSA 127.75, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl)C1CCCCC1
InChIKey: PGTZOYPMRUMGFH-LADGPHEKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity was evaluated on serine protease trypsin.
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 525.52, ALogP 4.01, HBA 4, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3oc4ccccc4c23)cc1Br
InChIKey: WWEKHDAAECLWTK-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was tested in vitro for the inhibitory activity against hPTP1B (human PTPases.)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 695.2, ALogP 9.77, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GVQANTPXHISKAG-PSWAGMNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.61, ALogP 2.11, HBA 6, HBD 6, PSA 150.7, QED 0.22
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12O
InChIKey: PTHBSSNXRLOPJH-PYCFMQQDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.47, ALogP 2.56, HBA 5, HBD 3, PSA 74.08, QED 0.72
Compound (SMILES): O=C(NNC(=O)c1ccc(Cl)cc1Cl)c1ccc2ccccc2c1
InChIKey: RUXDECGPQUKIBN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.21, ALogP 4.22, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1cc(CCNCC(O)CO/N=C2/c3cc(F)ccc3C3CCCCC23OC)cc(OC)c1
InChIKey: DQAREIHZOIODGI-BXVZCJGGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 3.81, HBA 7, HBD 2, PSA 81.54, QED 0.37
Compound (SMILES): COc1cc(CCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC
InChIKey: WUVVOAPMLQTLBJ-NRFANRHFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of PPIase activity of human FKBP12 expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 491.61, ALogP 3.57, HBA 7, HBD 0, PSA 91.37, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: RBWUMQWKDAKXDV-JGJJZIBLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 880.89
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: ZPMVKNYOOOYGCO-VJVHPBAHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 852.84
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: BUBWRIVYXMCTAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.41, ALogP 4.89, HBA 3, HBD 1, PSA 24.5, QED 0.66
Compound (SMILES): Fc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1
InChIKey: LEPMWVSFBIGRRP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.4, ALogP 5.03, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): NC(N)=NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(C(=O)[C@@H](N)Cc3c[nH]c4ccccc34)CC(=O)N21)C(=O)c1nccs1
InChIKey: CKOOAUGBMGMXTB-OFQXOLIOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 593.71, ALogP 0.12, HBA 8, HBD 5, PSA 205.89, QED 0.09
Compound (SMILES): COc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1
InChIKey: XMAPNFVXGZVZLY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.43, ALogP 4.9, HBA 4, HBD 1, PSA 33.73, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccccc2Cl)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: ZVICQCCUPPVYMV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 466.85, ALogP 5.54, HBA 3, HBD 1, PSA 24.5, QED 0.57
Compound (SMILES): O=C(O)COc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: BOOMNQMMZXXWGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was tested in vitro for the inhibitory activity against Protein-tyrosine phosphatase 1B (human PTPases.)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 621.14, ALogP 8.63, HBA 3, HBD 1, PSA 46.53, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@@H](N)C(=O)NCCCCNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: XNDDFGCHFYFKSW-PSWAGMNNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 using [3H]DAGO in rat brain P2 synaptosomal preparation
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 470.61, ALogP 1.78, HBA 6, HBD 6, PSA 150.7, QED 0.28
Compound (SMILES): COc1cc(CCNCC(O)CO/N=C2/c3ccccc3C3CCCCCCCCCC23OC)cc(OC)c1
InChIKey: FHOXRZJXJBGHFO-NMSHJFGGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.73, ALogP 5.62, HBA 7, HBD 2, PSA 81.54, QED 0.29
Compound (SMILES): COC12CCCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)C
InChIKey: PBSONSFVCGCTGW-ATJXCDBQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.5, ALogP 3.21, HBA 5, HBD 2, PSA 63.08, QED 0.73
Compound (SMILES): Fc1cc(F)cc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: DXBWGWOQIAHGKG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.39, ALogP 3.13, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CC(C)(C)c1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(C)(C)C)c1
InChIKey: SKFQAUXRVOPVSQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.63, ALogP 5.44, HBA 3, HBD 1, PSA 24.5, QED 0.69
Compound (SMILES): Cc1cc(C)cc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: KMWRUIFFHQONSY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.47, ALogP 3.47, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Cc1onc(O)c1CCC(N)C(=O)O
InChIKey: NZDIZJGEDFARSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonistic activity at mGlu6 receptor expressed in CHO cells
Measurement: EC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 200.19, ALogP 0.03, HBA 5, HBD 3, PSA 109.58, QED 0.63
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(F)c2)n2cnnc2)cc1
InChIKey: OGRKPLYJRPUOMJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: In vitro inhibition of [6,7-3H]E1S binding to steroid sulfatase in JEG-3 human placental carcinoma cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 388.38, ALogP 1.34, HBA 8, HBD 1, PSA 127.13, QED 0.67
Compound (SMILES): COC12CCCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)(C)C
InChIKey: KGBHNPXZAFAXGI-GFMRDNFCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 374.53, ALogP 3.6, HBA 5, HBD 2, PSA 63.08, QED 0.75
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc3ccccc3n2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: BKAIDULGUXNMAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 409.46, ALogP 3.76, HBA 6, HBD 0, PSA 82.56, QED 0.61
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc3[nH]ccc3c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: QXPOHFKFFDZLPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory potency against PGE-2 production in the human whole blood (HWB COX-2) assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.45, ALogP 3.7, HBA 5, HBD 1, PSA 85.46, QED 0.68
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc4ccccc34)CCC12
InChIKey: XOIXQAQAVFEYCG-BDDLEYSBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.6, ALogP 5.69, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): Brc1cc(I)cc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: LDTPAEBAUHEXMI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.21, ALogP 4.22, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): Fc1cc(COCC(c2ccccc2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: CWXSJSDJJDAMBU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.4, ALogP 4.01, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](CF)NC[C@@H]1O
InChIKey: GRCJBMPQQMMCPE-JGWLITMVSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Competitive Inhibition constant on yeast alpha Glucosidase at pH 7.0
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 165.16, ALogP -1.99, HBA 4, HBD 4, PSA 72.72, QED 0.36
Compound (SMILES): CCC(O)[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: BBVGWVBGOXTUDE-XUQKIGAKSA-N
Target: Neutral alpha-glucosidase AB (SINGLE PROTEIN), Homo sapiens
UniProt: Q14697
Assay: Competitive Inhibition constant on yeast alpha Glucosidase at pH 5.0
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 191.23, ALogP -2.19, HBA 5, HBD 5, PSA 92.95, QED 0.34
Compound (SMILES): OC1CCN2C[C@H](O)[C@@H](O)[C@H](O)C12
InChIKey: JDVVGAQPNNXQDW-SHIRPBDBSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive Inhibition constant on almonds beta Glucosidase at pH 5.0
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 189.21, ALogP -2.48, HBA 5, HBD 4, PSA 84.16, QED 0.34
Compound (SMILES): Clc1cccc(COCC(c2ccccc2)N2CCNCC2)c1
InChIKey: OZEMABLVUYGXRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.86, ALogP 3.5, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)n3ccc4ccccc43)CCC12
InChIKey: ZKJLGJLBCWOCRC-TYRNGOFNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.57, ALogP 5.19, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): COc1cc(CCNCC(O)CO/N=C2/c3ccccc3C3CCCCCC23OC)cc(OC)c1
InChIKey: YZZKNWDYPFABEZ-IKPAITLHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 482.62, ALogP 4.06, HBA 7, HBD 2, PSA 81.54, QED 0.37
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Br)cc2)n2cnnc2)cc1
InChIKey: GGPPBTSXFROGAE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta,2beta3H]androstenedione as substrate by liquid scintillation counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 354.21, ALogP 3.38, HBA 5, HBD 0, PSA 57.74, QED 0.72
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Br)c2)n2cnnc2)cc1
InChIKey: GHDKYBCUDPSXGJ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: In vitro inhibition of [6,7-3H]E1S binding to steroid sulfatase in JEG-3 human placental carcinoma cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 449.29, ALogP 1.96, HBA 8, HBD 1, PSA 127.13, QED 0.61
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIKey: VGVRPFIJEJYOFN-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 231.89, ALogP 4.01, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): CCCC1C(C(=O)OCC)=C(c2ccccc2)N=C(C)/C1=C(/O)SCC
InChIKey: DQAPCAIOIAMAQE-HEHNFIMWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist-enhancing activity at TRPV1 receptor in E15 rat primary dorsal root ganglion cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 373.52, ALogP 5.37, HBA 5, HBD 1, PSA 58.89, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCCOC)C1CC
InChIKey: UPBZNJWOOZUKLW-HEHNFIMWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 389.52, ALogP 4.61, HBA 6, HBD 1, PSA 68.12, QED 0.4
Compound (SMILES): COC12CCCCC1c1ccc(F)cc1/C2=N/OCC(O)CNC(C)(C)C
InChIKey: HRBIWFBRCHMSNN-CLCOLTQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 378.49, ALogP 3.35, HBA 5, HBD 2, PSA 63.08, QED 0.75
Compound (SMILES): COC12CCCCC1c1ccc(F)cc1/C2=N/OCC(O)CNC(C)C
InChIKey: SVPMSLCMQRNYTK-NMWGTECJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 364.46, ALogP 2.96, HBA 5, HBD 2, PSA 63.08, QED 0.73
Compound (SMILES): Fc1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1F
InChIKey: ZORXDXJSPINJEQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 468.39, ALogP 5.17, HBA 3, HBD 1, PSA 24.5, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(COCC(c2ccc(Cl)c(Cl)c2)N2CCNCC2)cc(C(F)(F)F)c1
InChIKey: WBWPKPCFEIYLFZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.3, ALogP 6.19, HBA 3, HBD 1, PSA 24.5, QED 0.48
Compound (SMILES): COc1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIKey: DUIQFDGXLYKCSP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 462.43, ALogP 4.9, HBA 4, HBD 1, PSA 33.73, QED 0.59
Compound (SMILES): Brc1cc(Br)cc(COC[C@H](c2ccccc2)N2CCNCC2)c1
InChIKey: PYALTOQQRPEMLM-LJQANCHMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 454.21, ALogP 4.37, HBA 3, HBD 1, PSA 24.5, QED 0.7
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(Cl)c2)n2cnnc2)cc1
InChIKey: FFEGGMQPNANNRK-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: In vitro inhibition of [6,7-3H]E1S binding to steroid sulfatase in JEG-3 human placental carcinoma cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.84, ALogP 1.86, HBA 8, HBD 1, PSA 127.13, QED 0.66