lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(-c2ccccc2Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OKOXMIDOARJMIV-WAMOPIEASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.86, ALogP 4.01, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CC1
InChIKey: NKJJSGYHJDTRAX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 398.55, ALogP 5.35, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: WVGGRDFFTPHRGU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.55, ALogP 5.06, HBA 4, HBD 2, PSA 46.94, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: ZUJYERMUJVVLER-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.52, ALogP 2.73, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: OAKPWEUQDVLTCN-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (RT M184I)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.18, ALogP 0.43, HBA 12, HBD 5, PSA 238.67, QED 0.33
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1
InChIKey: HIVBATDUVFEJFZ-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 >= 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 329.83, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)N1CCN(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1
InChIKey: YLNWZYQQSWHFOP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 443.59, ALogP 4.78, HBA 5, HBD 2, PSA 50.18, QED 0.61
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JOSIKCKIOOITNP-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 2.76, HBA 4, HBD 1, PSA 80.47, QED 0.83
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDNVUDRWHBFBKO-VOVNARLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membrane after 2 hrs by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.44, ALogP 2.61, HBA 8, HBD 0, PSA 109.11, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(COc2cccnc2)c1)c1cc(F)cc(N2CCOCC2)c1
InChIKey: WDYHPKURZUGMIN-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAP kinase-activated protein kinase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.89, ALogP 4.54, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Oc1cccc(N2CCc3cc(O)ccc3C2c2ccc(N3CCN(C4CCCC4)CC3)cc2)c1
InChIKey: JJRHZGGFNFBSQM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 469.63, ALogP 5.31, HBA 5, HBD 2, PSA 50.18, QED 0.54
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)OCCF
InChIKey: KDEFFRZENHEKTD-AREMUKBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity at melanocortin-1 receptor stably transfected in HEK 293 cells using [125I]NDP-MSH as radiolabeled
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 607.58, ALogP 5.34, HBA 6, HBD 2, PSA 73.91, QED 0.27
Compound (SMILES): CN(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: HSMWDLAIQGCRBD-AREMUKBSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.61, ALogP 4.92, HBA 5, HBD 2, PSA 67.92, QED 0.33
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)N1CCCC1
InChIKey: VFJOTTZGMDRNPT-MUUNZHRXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using [125I]NDP-MSH as radioligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 614.64, ALogP 5.45, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SYPFWCALJLWHML-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.52, ALogP 2.73, HBA 4, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: PISLVZAGNHHXMO-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: HEXTXRMVMKIBQR-RZPFDVGOSA-N
Target: Probable C-C chemokine receptor type 3 (SINGLE PROTEIN), Mus musculus
UniProt: P51678
Assay: Inhibition of eotaxin-induced chemotaxis of mouse eosinophils
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XGYIMTFOTBMPFP-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 251.25, ALogP -0.95, HBA 8, HBD 3, PSA 119.31, QED 0.6
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)cc2C[C@H]3C1C5
InChIKey: UYVJZQXUZSFCBU-BZVPYYLYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)C3Cc4cccc5c4C2(CCN3CC2CC2)C1O5
InChIKey: GJFLZGCDXSDABO-JXOQWRPTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 443.59, ALogP 4.48, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccccc2)CC1(C)C
InChIKey: AUNHRXZPYDMERZ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20395
Assay: In vitro inhibition against maximum response evoked by cAMP in rat GFSHR-17 granulosa cell line
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 488.63, ALogP 7.45, HBA 2, HBD 1, PSA 49.41, QED 0.32
Compound (SMILES): O=C(S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1)c1ccccc1
InChIKey: UZHWIRWAHWQBBD-VQTJNVASSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration against human angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.56, ALogP 5.61, HBA 7, HBD 0, PSA 74.3, QED 0.35
Compound (SMILES): COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)N=C1C
InChIKey: ZGMMCFCEPYTSLI-LICLKQGHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 423.43, ALogP 2.64, HBA 7, HBD 3, PSA 130.23, QED 0.5
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: WLUDJBASYYHRDC-WQLSENKSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: GQENGHZHJWXFLG-XYOKQWHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CC1CN(CCCc2ccccc2)C2CC(N)CC1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(N2CCN3CCCCC3C2)cc1
InChIKey: ZGHFWBDHZZKWSI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 439.6, ALogP 5.22, HBA 4, HBD 1, PSA 29.95, QED 0.61
Compound (SMILES): O=C(Nc1cccc(O)c1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1
InChIKey: KKXSDSWMIHFYQS-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68795
Assay: Inhibitory concentration against Staphylococcus aureus beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.44, ALogP 5.8, HBA 4, HBD 3, PSA 95.86, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(O)c(NC(=O)c3ccccc3F)c2)cc1O)c1ccccc1F
InChIKey: PHYCHQQRJUZTGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of soluble mutant (F185K, C280S) of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 474.46, ALogP 5.47, HBA 4, HBD 4, PSA 98.66, QED 0.28
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C\c2ccccc2)C[C@@]3(O)C1C5
InChIKey: KALDRDBYYDIPIB-PVJVVQTBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 2, PSA 70, QED 0.58
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4Cl)cc2C[C@H]3C1C5
InChIKey: YVSJJZSJQLXGBW-VTDVTCJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(NCc3cccnc3)c(N)c2)cc(C(=O)OC)c1
InChIKey: XQXBQBIQPQXQQD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.51, ALogP 2.65, HBA 9, HBD 3, PSA 149.71, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)c1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NVEDIPBJYJJYQD-PYPGTEFOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Dissociation constant for the interaction with the GST-N-SH2 domain of SHP-1
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1048.1
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@H]3C1C5
InChIKey: GRNLHIJZMLLROK-NOKXBWIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 396.49, ALogP 4.26, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-MQSINFNDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-SHZHJNINSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor
Measurement: Ki = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): C=C(N)NCCC(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1
InChIKey: FXXYFMCSKFAZQV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 476.67, ALogP 3.66, HBA 5, HBD 4, PSA 90.62, QED 0.42
Compound (SMILES): O=C(O)Cn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
InChIKey: NONWUVBJQKYHHO-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of beta-arrestin translocation at human chemoattractant receptor-homologous molecule expressed on TH2 cells in BRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 402.45, ALogP 2.7, HBA 4, HBD 2, PSA 88.4, QED 0.69
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: QSBMHYJVPYQAHD-BOPJXXHASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor assessed as inhibition of Galpha-16-induced calcium flux
Measurement: EC50 = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 418.49, ALogP 3.82, HBA 7, HBD 0, PSA 92.04, QED 0.54
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)cc(C(=O)O)c1
InChIKey: ZACJTYZXZNARNY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.45, ALogP 3.4, HBA 7, HBD 4, PSA 175.94, QED 0.27
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](O)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: YDNXKDCVCHJNPR-DTVLGXAZSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity for human adenosine A2b receptor subtype expressed in CHO cells
Measurement: Ki = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 355.78, ALogP 0.4, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: QWAFSKBCSGIDRF-XYOKQWHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)C3Cc4cccc(O)c4C2(CCN3CC2CC2)C1
InChIKey: IWZLUXJMEHSPFL-UYTNTSMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: UUKFYSADJMUSTK-KNKPGDGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 376.46, ALogP 2.49, HBA 5, HBD 2, PSA 65.82, QED 0.84
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: DKEIJHBYXUNGCD-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3cc(Cl)ccc3C)o2)cc1C
InChIKey: MDIFTGYHCDYHIA-QDTIIGTASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of soluble mutant (F185K, C280S) of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 509.95, ALogP 3.2, HBA 6, HBD 4, PSA 141.9, QED 0.23
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@H]3C1C5
InChIKey: QLUHBBPMGPGYMW-NOKXBWIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.39, ALogP 5.02, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): CCCCOc1cccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: SBGANKOPOAKMKT-WMIMGWQKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 501.71, ALogP 6.28, HBA 4, HBD 0, PSA 38.77, QED 0.34
Compound (SMILES): C=C(N)NCCCC(=O)NC1CC2CC(c3cccc(O)c3)(C1)C(C)CN2CCCc1ccccc1
InChIKey: DLMJPGOLEWWFAJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 490.69, ALogP 4.05, HBA 5, HBD 4, PSA 90.62, QED 0.36
Compound (SMILES): C(=C1/CCCc2ccccc21)\c1cccnc1
InChIKey: GCIGECZMYPPCHH-PTNGSMBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): CC(C)Oc1cc(OCCc2ccsc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: PTEMBHHJYAKKNK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 426.49, ALogP 4.5, HBA 6, HBD 2, PSA 97.75, QED 0.52
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-MQSINFNDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor
Measurement: Ki = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-SHZHJNINSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): O=C(Nc1cccc(O)c1C(=O)O)c1ccc(Br)c(Oc2ccccc2)c1
InChIKey: DZBMWOJXZNLVRL-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus Mu50
UniProt: P68795
Assay: Inhibitory concentration against Staphylococcus aureus beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 428.24, ALogP 4.9, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: WLUDJBASYYHRDC-XYOKQWHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): O=C(NCc1cccc(CNC(=O)C(=O)NCc2ccco2)c1)C(=O)NCc1ccco1
InChIKey: CASUHSYWKAPYDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit strand transfer of soluble mutant (F185K, C280S) of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.44, ALogP 0.74, HBA 6, HBD 4, PSA 142.68, QED 0.38
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: HGXDYBCPHNQUIY-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 452.55, ALogP 4.15, HBA 5, HBD 2, PSA 65.82, QED 0.63
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C2(CCc4ccccc42)C[C@@]3(O)C1C5
InChIKey: RXTSRSHIFAZARU-LMUDTLNASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 443.54, ALogP 3.19, HBA 5, HBD 2, PSA 70, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccncc1)CCC2
InChIKey: ALKBRINRCIWZDA-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase
Measurement: IC50 = 89949.76 nM (pChEMBL 4.050000190734863)
Descriptors: MW 281.36, ALogP 3.98, HBA 3, HBD 0, PSA 31.35, QED 0.85
Compound (SMILES): CC1CN(CCCc2ccccc2)C2CC(NC(=O)CCCN(C)C)CC1(c1cccc(O)c1)C2
InChIKey: ZSTFXESXNAUVHS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.69, ALogP 4.59, HBA 4, HBD 2, PSA 55.81, QED 0.53
Compound (SMILES): O=C1CCCc2ccccc21
InChIKey: XHLHPRDBBAGVEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as 4-hydroxyquinoline production after 30 mins by fluorescence spectrophotometry analysis
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 146.19, ALogP 2.21, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@](C)(O)[C@@H]1O
InChIKey: MLUKUGWIZSNCTC-WTVLQJKYSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 524.32, ALogP 0.8, HBA 9, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): Clc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: GQENGHZHJWXFLG-WQLSENKSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 241.72, ALogP 4.22, HBA 1, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): CN([C@@H]1CCc2c(c3ccccc3n2CCC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: XKWVLGMVINJGLP-MRXNPFEDSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of beta-arrestin translocation at human chemoattractant receptor-homologous molecule expressed on TH2 cells in BRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.5, ALogP 3.43, HBA 4, HBD 1, PSA 79.61, QED 0.65
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCc1cnc(N2C[C@H](S)CC2CNCc2cc(F)ccc2F)nc1
InChIKey: TZPQMHFSXQOAEF-ZYMOGRSISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration against human angiotensin I converting enzyme
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 378.49, ALogP 3.37, HBA 5, HBD 2, PSA 41.05, QED 0.73
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: FZQBZRYTXUBBLO-AXYPVASZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibitory activity against Adenosine A3 receptor by inhibiting specific [3H](R)-PIA binding to rat testis membranes
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 497.29, ALogP 1.04, HBA 9, HBD 4, PSA 125.55, QED 0.39
Compound (SMILES): C(=C1c2ccccc2-c2ccccc21)c1ccncc1
InChIKey: YVNXZDHQCSSQMR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 255.32, ALogP 4.65, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): Cc1nnnn1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: QLTHBTHVYYXPHB-VMODYCNZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 505.64, ALogP 4.74, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: WRVDUHKCIPYGNZ-SXNYVGIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487, ALogP 4.81, HBA 5, HBD 2, PSA 65.82, QED 0.56
Compound (SMILES): CC1CN(c2ccc(C3c4ccc(O)cc4CCN3c3ccccc3)cc2)CCN1C
InChIKey: XCYNCNLEMXFZEX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 413.57, ALogP 4.68, HBA 4, HBD 1, PSA 29.95, QED 0.68
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cccc2cnccc12
InChIKey: RNIVQRPDPOQWHP-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1cccc2cnccc12
InChIKey: RNIVQRPDPOQWHP-UVTDQMKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 275.33, ALogP 4.86, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N(CCCCCOCc4ccccc4)C(C)=O)cc3nc2NC(=O)NC(C)(C)C)c1
InChIKey: ROOPIYUBEIWTAP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of glutamate/tyrosine (4:1) copolymer phosphorylation by human VEGFR 2 in DELFIA assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 613.76, ALogP 6.97, HBA 7, HBD 2, PSA 114.91, QED 0.16
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-SHZHJNINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)C(C2)[C@]1(O)CC1c2ccccc2NC1C3
InChIKey: NJDLDZREEYFEDV-MVFZBASOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 432.56, ALogP 3.78, HBA 5, HBD 3, PSA 64.96, QED 0.69
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O
InChIKey: FOSVMOOLLRITGF-LZYBPNLTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.32, ALogP 1.77, HBA 5, HBD 3, PSA 99.6, QED 0.58
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2/N=C(C)C(C(=O)OCC)=C2O)o1
InChIKey: BHWRBVJOQKBGEP-MDWZMJQESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.37, ALogP 1.65, HBA 8, HBD 2, PSA 127.43, QED 0.57
Compound (SMILES): C(=C1\CCc2ccccc21)\c1cccnc1
InChIKey: WDSJJUYCBHIJRT-GXDHUFHOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): C(=C1/CCc2ccccc21)\c1cccnc1
InChIKey: WDSJJUYCBHIJRT-UVTDQMKNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 207.28, ALogP 3.57, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C\c1cncnc1
InChIKey: LEJPKWXGQFBXRX-VZUCSPMQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 226.25, ALogP 3.1, HBA 2, HBD 0, PSA 25.78, QED 0.75
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3C1C5
InChIKey: PFCJBVJVJPUGBT-NOKXBWIOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.94, ALogP 4.91, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@H]4C(C2)N(CC2CC2)CCC314
InChIKey: GSOFQIRSCHLMHR-DCMSDQTISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471, ALogP 5.69, HBA 4, HBD 1, PSA 45.59, QED 0.53
Compound (SMILES): CC1CC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: YSOGVALWKIZBQN-BZDBOOMWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.43, ALogP 1.77, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): C(=C1\CCCc2ccccc21)\c1cccnc1
InChIKey: GCIGECZMYPPCHH-RVDMUPIBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 221.3, ALogP 3.96, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C(=O)O)c2)cc1C(=O)O)c1cccc([N+](=O)[O-])c1
InChIKey: HVFKDKMTOCUTNO-UHFFFAOYSA-N
Target: Ribonuclease pancreatic (SINGLE PROTEIN), Bos taurus
UniProt: P61823
Assay: Inhibition of bovine pancreatic RNase A assessed as reduction in CpG cleavage by spectrophotometric analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 584.5, ALogP 4.99, HBA 8, HBD 4, PSA 219.08, QED 0.14
Compound (SMILES): CC(CN(C)C)Oc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1
InChIKey: IODANOYNIPFWFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Serine/threonine-protein kinase Chk1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 374.83, ALogP 2.97, HBA 6, HBD 2, PSA 103.17, QED 0.81
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cc[nH]c45)CC3)cccc2n1
InChIKey: XIBTUZZUCSZXOR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT binding to serotonin transporter in rat cortical synaptosomes
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 400.53, ALogP 4.22, HBA 4, HBD 1, PSA 44.39, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)C1OC1C(=O)O)C(=O)NCCCCNC(=N)N
InChIKey: LTLYEAJONXGNFG-WHXUTIOJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.41, ALogP -1.25, HBA 5, HBD 6, PSA 169.93, QED 0.12
Compound (SMILES): C[C@@H](c1ccc(N2CCCCC2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SXHUEMOMKRTETQ-JSWFFFCJSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.45, ALogP 2.68, HBA 3, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: JNWMZYMQBGCTKT-USHQGOFLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against dipeptidylpeptidase 9 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.76, ALogP 2.34, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JRCLQINIPLXOIZ-RUPCYPOASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 840.09, ALogP 3.71, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DPZNJGKLXUVILJ-YOEXWAKESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 854.11, ALogP 4.1, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZCYDDEYLARALIR-SHOCBOQASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: In vitro agonist potency for Mouse Melanocortin 5 receptor
Measurement: EC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 868.14, ALogP 4.49, HBA 7, HBD 9, PSA 268.36, QED 0.02
Compound (SMILES): COc1ccccc1Oc1coc2cc(O)ccc2c1=O
InChIKey: CZACKYMYCASXIR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 284.27, ALogP 3.3, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): O=C(NS(=O)(=O)Cc1ccccc1)c1cccc(C[C@@H]2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: FQRVOFIZNRSQSH-PMERELPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to human prostanoid TP receptor
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 588.73, ALogP 7.69, HBA 5, HBD 1, PSA 89.27, QED 0.19
Compound (SMILES): O=C(NCCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
InChIKey: XELMXWWFZOQXPP-BDYUSTAISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to human prostanoid TP receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 556.62, ALogP 3.79, HBA 5, HBD 5, PSA 149.62, QED 0.16
Compound (SMILES): C[C@H](CN(C(=O)c1ccc(C#N)cc1)c1ccccn1)N1CCN(c2cccc3c2OCCO3)CC1
InChIKey: NRPQELCNMADTOZ-OAQYLSRUSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 483.57, ALogP 3.58, HBA 7, HBD 0, PSA 81.93, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: WYCFFUNCVUEJEH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.5, ALogP 3.96, HBA 5, HBD 0, PSA 65.37, QED 0.59
Compound (SMILES): Cc1ccc2c(OCCN3CCN(CN4C=CC5=CC(=O)CC=C5O4)CC3)cccc2n1
InChIKey: QEBCPSVFPDGMJX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT binding to serotonin transporter in rat cortical synaptosomes
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 432.52, ALogP 3.04, HBA 7, HBD 0, PSA 58.14, QED 0.7
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(C)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: STHBOQUYXBHUNT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT binding to serotonin transporter in rat cortical synaptosomes
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.51, ALogP 3.96, HBA 6, HBD 0, PSA 71.74, QED 0.43
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: WJRHOGLBMOCHHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 1 uM by RIA
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 369.44, ALogP 3.48, HBA 4, HBD 1, PSA 76.37, QED 0.75
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to human muscarinic M3 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: XDLJELQQEILLFZ-URRWLXDFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 1847.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FEKXKTLLBDRSQH-XVRHLUALSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1338.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: FEKXKTLLBDRSQH-JUYCQENKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1338.55
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: ZSONGANRJTVTCP-FHYJZJLOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1322.52
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CSC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(N)=O
InChIKey: PWVUYOZSIWYFJW-MYBKRMQRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki = 62.11 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1368.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: LZYYGZAXFMYSBE-UHFDWKIASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibition of [125I]NDP-alpha-MSH binding to melanocortin-5 receptor expressed in HEK293 cells
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1388.61
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4ccc(O)c([N+](=O)[O-])c4)CC3)cccc2n1
InChIKey: GCIDJPAHOAQOPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT binding to serotonin transporter in rat cortical synaptosomes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 3.35, HBA 7, HBD 1, PSA 91.97, QED 0.46