lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(N)=NOCC[C@H](N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-VKHMYHEASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 176.18, ALogP -2.01, HBA 4, HBD 4, PSA 136.95, QED 0.17
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(Nc3nc4cc(Cl)ccc4[nH]3)cc2)ccn1
InChIKey: LNQPWGCCZWAWIG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.83, ALogP 4.51, HBA 5, HBD 3, PSA 91.93, QED 0.46
Compound (SMILES): COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1
InChIKey: UHHRYINUVNKFTA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 393.45, ALogP 2.13, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): COC1CCN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)CC1
InChIKey: JENSDTKXNVHSSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 421.51, ALogP 2.91, HBA 8, HBD 1, PSA 98.06, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCC(O)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: NOMOVVSYFDZGOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.48, ALogP 2.26, HBA 8, HBD 2, PSA 109.06, QED 0.68
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCN(S(=O)(=O)c4ccccc4)C3)C2)nc1
InChIKey: KPMJOTUARMGJAE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 477.59, ALogP 3.21, HBA 6, HBD 2, PSA 108.63, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)CNc2ccccc23)nc1
InChIKey: MIMFQMSYGWSKSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 18540 nM (pChEMBL 4.730000019073486)
Descriptors: MW 399.5, ALogP 3.88, HBA 5, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)CNCc2ccccc23)nc1
InChIKey: GYKGIINXSOHHAI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 413.53, ALogP 3.56, HBA 5, HBD 3, PSA 83.28, QED 0.57
Compound (SMILES): CCN(CCCCCC(=O)N1CCN(C(=O)CCCCCN(CC)Cc2ccccc2OC)CC1)Cc1ccccc1OC
InChIKey: OBHYIKJNEIZSIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 608.87, ALogP 5.84, HBA 6, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): CCN(CCCCCC(=O)N[C@H]1CCCC[C@H]1NC(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: BBDGMRAXJHQKAS-AQOUDTPCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 636.92, ALogP 6.71, HBA 6, HBD 2, PSA 83.14, QED 0.14
Compound (SMILES): CCN(CCCCCC(=O)N[C@H]1CCCC[C@@H]1NC(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: BBDGMRAXJHQKAS-HEVIKAOCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 636.92, ALogP 6.71, HBA 6, HBD 2, PSA 83.14, QED 0.14
Compound (SMILES): CCN(CCCCCC(=O)N[C@H]1CC[C@H](NC(=O)CCCCCN(CC)Cc2ccccc2OC)CC1)Cc1ccccc1OC
InChIKey: LUFIJPVBOMMOLK-AQOCXMLWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 636.92, ALogP 6.71, HBA 6, HBD 2, PSA 83.14, QED 0.14
Compound (SMILES): CCN(CCCCCC(=O)N1Cc2ccc3c4c(ccc(c24)C1)CN(C(=O)CCCCCN(CC)Cc1ccccc1OC)C3)Cc1ccccc1OC
InChIKey: LLTRKBUBECHOPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 4.83 nM (pChEMBL 8.319999694824219)
Descriptors: MW 733.01, ALogP 8.71, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CCN(CCCCCCN1CCN(CCCCCCN(CC)Cc2ccccc2OC)C(=O)C1=O)Cc1ccccc1OC
InChIKey: UVLGFHNNOKFLBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 608.87, ALogP 5.84, HBA 6, HBD 0, PSA 65.56, QED 0.12
Compound (SMILES): CCN(CCCCCCN1CC(=O)N(CCCCCCN(CC)Cc2ccccc2OC)CC1=O)Cc1ccccc1OC
InChIKey: RCSRPMHQFUUQRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 608.87, ALogP 5.84, HBA 6, HBD 0, PSA 65.56, QED 0.16
Compound (SMILES): CCN(CCCCCCn1c(=O)c(=O)n(CCCCCCN(CC)Cc2ccccc2OC)c2ccccc21)Cc1ccccc1OC
InChIKey: DKVWATCLAJZDGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 656.91, ALogP 7.35, HBA 8, HBD 0, PSA 68.94, QED 0.07
Compound (SMILES): CCN(CCCCCCN1CCN(CCCCCCN(CC)Cc2ccccc2OC)C1=O)Cc1ccccc1OC
InChIKey: AHIBLNIHLALZKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 580.86, ALogP 6.91, HBA 5, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCCN(CC)Cc3ccccc3OC)C4=O)cc2C1=O)Cc1ccccc1OC
InChIKey: BLQXTZGJGNTPNF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 787.01, ALogP 8.73, HBA 8, HBD 0, PSA 99.7, QED 0.05
Compound (SMILES): CCN(CCCCCCn1c(=O)c2cc3c(=O)n(CCCCCCN(CC)Cc4ccccc4OC)c(=O)c3cc2c1=O)Cc1ccccc1OC
InChIKey: ZVPMATGRPXLGBJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 710.92, ALogP 6.09, HBA 10, HBD 0, PSA 103.08, QED 0.08
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCN(CC)Cc1ccccc1OC)C3=O)Cc1ccccc1OC
InChIKey: LMHQZKRKCUDJFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 760.98, ALogP 8.21, HBA 8, HBD 0, PSA 99.7, QED 0.06
Compound (SMILES): CCN(CCCCCCN1C(=O)c2cccc3cccc(c23)C1=O)Cc1ccccc1OC
InChIKey: DXPIHMLIHBJICH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.58, ALogP 5.53, HBA 4, HBD 0, PSA 49.85, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2cccc(Cl)c2)=C(C(=O)OCC)C1CC
InChIKey: PMHMDUIXZHKSAC-UHFFFAOYSA-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 377.87, ALogP 4.08, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2cccc(F)c2)=C(C(=O)OCC)C1CC
InChIKey: NGTDOZLLNIHFMV-UHFFFAOYSA-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 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 361.41, ALogP 3.57, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccc(F)cc2)=C(C(=O)OCC)C1CC
InChIKey: OSOLGMXLLGIKGX-UHFFFAOYSA-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 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.41, ALogP 3.57, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1cc(CSc2nc3ccc(OC)cc3[nH]2)cc(OC)c1
InChIKey: WXFIODYGMHZQAT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 10690 nM (pChEMBL 4.96999979019165)
Descriptors: MW 330.41, ALogP 3.88, HBA 5, HBD 1, PSA 56.37, QED 0.7
Compound (SMILES): COc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1
InChIKey: WSFARKDYYPRFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 320.42, ALogP 5.02, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.Cl
InChIKey: OTAJVFDGTXCABK-IJVOEZGUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3cccn3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: YUKUBXGMOKEZEA-AHKBEGBGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 533.97, ALogP 5.31, HBA 5, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): CCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.Cl
InChIKey: UJLMQXCHEFKSJH-OYEQKBROSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.02, ALogP 5.87, HBA 5, HBD 1, PSA 80.12, QED 0.3
Compound (SMILES): CC(C)c1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.Cl
InChIKey: KYNZGJNIXCWCBJ-OYEQKBROSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.05, ALogP 6.43, HBA 5, HBD 1, PSA 80.12, QED 0.27
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(-c4ccccc4)n3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: AEJPHORFZAPBNS-AYYDQZPKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.06, ALogP 6.97, HBA 5, HBD 1, PSA 80.12, QED 0.21
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.Cl
InChIKey: WNTVZLBQYPJURJ-JVKBBZCWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.02, ALogP 5.92, HBA 5, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): Cc1ccnn1-c1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCc3ccccn3)c3ccccc32)c(Cl)c1.Cl
InChIKey: JICPZBJXXZNXGG-IJVOEZGUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)c(Cl)c1
InChIKey: JTYIQHHPZAEALN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.16, ALogP 4.07, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)C(Cc1ccccc1Cl)Oc1ccc(Cl)cc1
InChIKey: AZFQYEHZWAXCFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 311.16, ALogP 4.07, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)C(Cc1ccccc1Br)Oc1ccc(Cl)cc1
InChIKey: IXVYTFQVYOWLNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.62, ALogP 4.18, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1ccccc1CC(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: RLGCYOMFVAOEET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 290.75, ALogP 3.72, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCc1ccccc1CC(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: FHEAQCKFXSAESZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 318.8, ALogP 4.37, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc(OC)c1OC
InChIKey: FGUYNCHKIOFPMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.43, ALogP 4.89, HBA 8, HBD 1, PSA 82.8, QED 0.44
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCN1CCCCC1
InChIKey: HGSBSXZGQZUQQU-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 458.59, ALogP 5.22, HBA 8, HBD 2, PSA 100.09, QED 0.41
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: HMGYAOFKBQVVQM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 487.63, ALogP 4.37, HBA 9, HBD 2, PSA 103.33, QED 0.37
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: BECGQBDLADDXNK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 474.59, ALogP 4.45, HBA 9, HBD 2, PSA 109.32, QED 0.38
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCNCC1
InChIKey: VZAJNVMXTHGMNC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 473.61, ALogP 4.02, HBA 9, HBD 3, PSA 112.12, QED 0.35
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)n(C)c3c2)ccn1
InChIKey: BFWPDYZEIUKMJV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 452.31, ALogP 4.63, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccccc4)nc3c2)ccn1
InChIKey: LJXIZYBXHYANCP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.39, ALogP 3.85, HBA 5, HBD 3, PSA 91.93, QED 0.5
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccccc4Br)nc3c2)ccn1
InChIKey: RXFZPPOKHYOTGP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 438.29, ALogP 4.62, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4cccc(Br)c4)nc3c2)ccn1
InChIKey: KRBHCVMERVJTBS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 438.29, ALogP 4.62, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: WBVZKEJQMRQWKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 21450 nM (pChEMBL 4.670000076293945)
Descriptors: MW 351.45, ALogP 2.5, HBA 5, HBD 3, PSA 83.28, QED 0.74
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: CFQUBQIUHFUYLY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.55, ALogP 4.16, HBA 5, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: CHKGICCHQYDKNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Activity at human ERG expressed in CHO cells by patch-clamp assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.58, ALogP 4.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from rat synaptosomal SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: VXBRIAOTINONRK-FZMZJTMJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 264.39, ALogP 2, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: MGQRODBGBVCRHA-FZMZJTMJSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from rat synaptosomal NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 282.38, ALogP 2.3, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: XCOOHOIRZJLJRQ-WFASDCNBSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from rat synaptosomal NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 276.41, ALogP 2.17, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): C=CCN(C(=O)[C@@]1(c2cccs2)C[C@H]1CN)C1CC1
InChIKey: OZOIMHBDGJFSOJ-NHYWBVRUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 276.41, ALogP 2.14, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): Clc1cc(NCc2ccccc2)n2nccc2n1
InChIKey: IFDHYEGUTZWRTK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Inhibition of Kca2.1 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 258.71, ALogP 2.99, HBA 4, HBD 1, PSA 42.22, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(OC3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: KWXCLKIPZNZLAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.49, ALogP 2.99, HBA 7, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3cc4ccccc4n3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: ANHXYECCKPTHFF-ZVOSEVRTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 584.03, ALogP 6.46, HBA 5, HBD 1, PSA 80.12, QED 0.24
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: SBNFEEFGDDQSHT-XWASNXTISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 537.01, ALogP 5.72, HBA 4, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): CC1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1.Cl
InChIKey: GUOBCEAMTBVMIY-JVKBBZCWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 551.04, ALogP 5.97, HBA 4, HBD 1, PSA 65.54, QED 0.4
Compound (SMILES): CC1CCCN1c1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCc3ccccn3)c3ccccc32)c(Cl)c1.Cl
InChIKey: XXBDZWDYVWYXDY-OYEQKBROSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 551.04, ALogP 6.11, HBA 4, HBD 1, PSA 65.54, QED 0.39
Compound (SMILES): O=C(O)C(Cc1ccccc1C(F)(F)F)Oc1ccc(Cl)cc1
InChIKey: OKBASBXKPLMJNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCC(C)CC1
InChIKey: SYVHODALBSZOKK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.65, ALogP 5.85, HBA 8, HBD 2, PSA 100.09, QED 0.32
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)NC(C)C1
InChIKey: PCCKFKMSYUVHFC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 89100 nM (pChEMBL 4.050000190734863)
Descriptors: MW 501.66, ALogP 4.8, HBA 9, HBD 3, PSA 112.12, QED 0.31
Compound (SMILES): CCN(CC)CCCOc1cc2ncc(C#N)c(Nc3ccc4nc(N)sc4c3)c2cc1C
InChIKey: XHKQTMJTEIJFAR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 460.61, ALogP 5.46, HBA 8, HBD 2, PSA 100.09, QED 0.32
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)CC(C)C1
InChIKey: HSAXWQYNUDKUQV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 500.67, ALogP 6.1, HBA 8, HBD 2, PSA 100.09, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: PMAGHRSQJVNSPS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.29, ALogP 4.62, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccccc4C(F)(F)F)nc3c2)ccn1
InChIKey: DRPGFJBVBAHNNV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4cccc(C(F)(F)F)c4)nc3c2)ccn1
InChIKey: ANGSQGHXKXNCNG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(C(F)(F)F)cc4)nc3c2)ccn1
InChIKey: LZVVSWVIESQYLD-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: TUVQBCVIGSAMTQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.58, ALogP 4.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CCNC5)CC4)nc3)c2)cn1
InChIKey: XVCHNZHSYGQSJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 19250 nM (pChEMBL 4.71999979019165)
Descriptors: MW 431.54, ALogP 2.9, HBA 7, HBD 3, PSA 101.1, QED 0.55
Compound (SMILES): Nc1ccc(-c2cc[nH]n2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: QTGKKPFIZBGFGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 2.89, HBA 6, HBD 4, PSA 111.96, QED 0.49
Compound (SMILES): Cn1cnc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CCNC5)CC4)nc3)c2)c1
InChIKey: QNKFAFLRGQUIPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 431.54, ALogP 2.9, HBA 7, HBD 3, PSA 101.1, QED 0.55
Compound (SMILES): C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: JOHKRZVJVWMMNT-LRDDRELGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 333.48, ALogP 2.64, HBA 5, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DBDIPFBJGDKNIO-FZMZJTMJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 262.38, ALogP 1.45, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DDNDQTODRFYZEU-WFASDCNBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 272.37, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1
InChIKey: ASCGGWXVCATSKL-YOEHRIQHSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from rat synaptosomal NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 298.41, ALogP 2.51, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: NQFGLOAYMPJLSZ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 404.51, ALogP 2.31, HBA 4, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nccs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: VTONGDFNEYFZND-CQSZACIVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 411.52, ALogP 1.76, HBA 6, HBD 2, PSA 102.15, QED 0.75
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: CSYRMSZBPMQKFS-VQFXXQHUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 551.04, ALogP 6.11, HBA 4, HBD 1, PSA 65.54, QED 0.39
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: PIUHNANHULCJBE-QUIVHVOCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 565.06, ALogP 6.5, HBA 4, HBD 1, PSA 65.54, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1.Cl
InChIKey: NDZFFLGFSHTIHN-ZVOSEVRTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.08, ALogP 5.26, HBA 5, HBD 1, PSA 68.78, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)CC1.Cl
InChIKey: FQWLEFIHGATLAP-VQFXXQHUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at human vasopressin V2 receptor expressed in CHO cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.05, ALogP 4.87, HBA 5, HBD 1, PSA 68.78, QED 0.45
Compound (SMILES): c1ccc(C2=C(c3ccc(OCCN4CCC4)cc3)c3ccccc3OCC2)cc1
InChIKey: PBDYRWMRRDLJLD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 397.52, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCC4)cc3)c3ccccc3OCC2)cc1
InChIKey: MFDXIQNXGJGENZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 413.52, ALogP 5.22, HBA 4, HBD 1, PSA 41.93, QED 0.6
Compound (SMILES): O=C(O)C(Cc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIKey: LWTCEQHBTMPRBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.16, ALogP 4.07, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)C(Cc1ccc(Br)cc1)Oc1ccc(Cl)cc1
InChIKey: BUNLZJBBDDYASB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.62, ALogP 4.18, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1ccc(CC(Oc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: NLXIMBPJRCEXKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.75, ALogP 3.72, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCc1ccc(CC(Oc2ccc(Cl)cc2)C(=O)O)cc1
InChIKey: HAUBEXHZEHBRGI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 318.8, ALogP 4.37, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): O=C(O)C(Cc1cccc(Oc2ccccc2)c1)Oc1ccc(Cl)cc1
InChIKey: DKBQUFWMBYWUDK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)[nH]c4c3)c(C#N)cnc2cc1OCCCN(C)C
InChIKey: AKVAANQSTCMLRX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 415.5, ALogP 3.95, HBA 7, HBD 3, PSA 115.88, QED 0.39
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)[nH]c4c3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIKey: VZIACSKPSQIAFS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in mouse ANA1 cells
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 441.54, ALogP 4.48, HBA 7, HBD 3, PSA 115.88, QED 0.36
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: FEXJEKNXTSHUSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine form alpha4beta2 nAChR in rat cortex
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2CC3CC(C2)N3)c1
InChIKey: XRPYIWLXAMYVGT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin form alpha7 nAChR in rat cortex
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): Brc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: MKDOHOGBFJXSRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungarotoxin form alpha7 nAChR in rat cortex
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 254.13, ALogP 1.39, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIKey: DQBWGNBCCGPECC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.5, ALogP 5.15, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(C(C)(C)C)cc4)nc3c2)ccn1
InChIKey: DHMFGGZSCPEWEE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.5, ALogP 5.15, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccccc2)n3C)ccn1
InChIKey: GLRHEOXLLKWUGI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 373.42, ALogP 3.86, HBA 6, HBD 2, PSA 81.07, QED 0.56
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n3C)ccn1
InChIKey: MCKKYADDOIQSEO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.86, ALogP 5.54, HBA 6, HBD 2, PSA 81.07, QED 0.4
Compound (SMILES): Cc1[nH]cnc1CSCC(=O)NC(=N)NCCCc1c[nH]cn1
InChIKey: ZOBGKPFWPWGQOI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 335.44, ALogP 0.95, HBA 5, HBD 5, PSA 122.34, QED 0.28
Compound (SMILES): N=C(NCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: BCIVIRNJAROBHW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.45, ALogP 2.81, HBA 3, HBD 4, PSA 93.66, QED 0.38
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: UPTJWSNQGUAZJA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Agonist activity at histamine H2 receptor in guinea pig spontaneously beating right atrium assessed as positive chronotropic activity
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 375.48, ALogP 3.21, HBA 3, HBD 4, PSA 93.66, QED 0.28
Compound (SMILES): CC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: RSSAPDUETMNSKF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.62, ALogP 4.48, HBA 6, HBD 2, PSA 91.56, QED 0.54
Compound (SMILES): CCNC(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: UZFJLATVXCCZGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.66, ALogP 4.67, HBA 6, HBD 3, PSA 103.59, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCC2(CCN(c3ccc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)C1
InChIKey: IUVAYOKBTWTIGY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.67, ALogP 3.9, HBA 7, HBD 2, PSA 108.63, QED 0.5
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)CCN(c2ncccn2)C3)nc1
InChIKey: NFQREKHBSNHJAN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 511.66, ALogP 4.93, HBA 8, HBD 2, PSA 100.27, QED 0.37
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(OC[C@@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIKey: YVXVTLGIDOACBJ-GOSISDBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat androgen receptor by competitive inhibition assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.36, ALogP 3.34, HBA 6, HBD 3, PSA 130.8, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
InChIKey: GMEWMQLWXBFPOI-ZJZDTXIUSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Binding affinity to gastrin releasing peptide receptor
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 1117.32
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC2CCN(Cc3cccc(O)c3)C2)cc1
InChIKey: DKHZVOWFKMHNPB-WKDCXCOVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic M1 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced intracellular Ca2+ mobilization by FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 546.62, ALogP 3.4, HBA 7, HBD 5, PSA 140.23, QED 0.25
Compound (SMILES): COc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(OCCN2CCC2)cc1
InChIKey: GCBFPUAODJOKRS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 443.54, ALogP 5.23, HBA 5, HBD 1, PSA 51.16, QED 0.54
Compound (SMILES): COc1ccc2c(c1)OCCC(c1ccc(O)cc1)=C2c1ccc(OCCN2CCCC2)cc1
InChIKey: PESQNLUMBCKJOK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 457.57, ALogP 5.62, HBA 5, HBD 1, PSA 51.16, QED 0.5
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCC4)cc3)c3ccc(O)cc3OCC2)cc1
InChIKey: ZSOQJLDYHKQACD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 443.54, ALogP 5.31, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): Fc1ccc2c(c1)OCCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1
InChIKey: BSPFIIPEVRUTTR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein labeled estradiol from human recombinant ERbeta expressed in baculovirus infected insect cells by fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.54, ALogP 6.04, HBA 3, HBD 0, PSA 21.7, QED 0.48