lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@@H](N)CCC)n1
InChIKey: CWCZHMIABAJHFT-RDJZCZTQSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.44, ALogP 3.12, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CCC(c1ccccc1)c1c(O)c2c(oc1=O)C(Cc1ccccc1)CCCCCC2
InChIKey: QEYQUQCTTUQQLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.56, ALogP 6.72, HBA 3, HBD 1, PSA 50.44, QED 0.5
Compound (SMILES): Nc1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
InChIKey: HLLJBPYCYHVFKM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CC(=O)Nc1cccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)c1
InChIKey: MWDOKHARRXHUSQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 607.76, ALogP 5.94, HBA 7, HBD 4, PSA 118.7, QED 0.16
Compound (SMILES): COc1ccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: CHAFLPSILAMSNA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 580.73, ALogP 5.99, HBA 7, HBD 3, PSA 98.83, QED 0.19
Compound (SMILES): CCCCC1CCCCCCc2c1oc(O)c(C(c1ccccc1)C1CC1)c2=O
InChIKey: GOCNTBDRAFSIBQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 394.56, ALogP 6.67, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): CC(=O)NCCc1coc2ccc3c(c12)CCCO3
InChIKey: CFJPZHWHDDRJIZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 259.3, ALogP 2.44, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): CN/C(S)=N/CCc1cccc2ccc(OC)cc12
InChIKey: WWOWZEWWGVWZFW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 274.39, ALogP 2.9, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CN(C)c1ccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: INVNMQKEIVCKFW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): Nc1ccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)cc1
InChIKey: YQJVVNZTCPSKPO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CN(C)c1cccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)c1
InChIKey: YAKHEUBJHCASDZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 593.78, ALogP 6.05, HBA 7, HBD 3, PSA 92.84, QED 0.18
Compound (SMILES): Nc1cccc(Nc2c3cc(NC(=O)CCN4CCCC4)ccc3nc3ccc(NC(=O)CCN4CCCC4)cc23)c1
InChIKey: RGTBKYPFAIYIQE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 565.72, ALogP 5.56, HBA 7, HBD 4, PSA 115.62, QED 0.15
Compound (SMILES): CCCCc1nn(-c2cc(C(=O)OC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: WWBXIWQFUHZXCI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 693.61, ALogP 6.3, HBA 9, HBD 1, PSA 129.36, QED 0.16
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)NCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: BOTYMCYSWSMARZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 735.69, ALogP 7.05, HBA 8, HBD 3, PSA 144.19, QED 0.12
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@@H](N)Cc2ccccc2)n1
InChIKey: ZZEDLGWKSNXBSZ-FPOVZHCZSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 374.49, ALogP 3.56, HBA 3, HBD 2, PSA 75.01, QED 0.69
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@H](C)NC)n1
InChIKey: DHDZTPPWRYKJKL-LRDDRELGSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.42, ALogP 2.6, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)c2c[nH]cn2)n1
InChIKey: LFSCHQULSHVTMZ-INIZCTEOSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.38, ALogP 3.03, HBA 3, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): CNCCC(Oc1cccc2ccccc12)c1ccc(Cl)cc1
InChIKey: IDWDPGNSPWMIDM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.84, ALogP 5.22, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RLAWWYSOJDYHDC-BZSNNMDCSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.5, ALogP 1.24, HBA 5, HBD 4, PSA 132.96, QED 0.38
Compound (SMILES): CCC1(c2cccc(OC)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: GKVZGXXACNPWOI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT L100I mutant
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 333.39, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.71
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3cc(OC)ccc3N2C(=O)[C@H](C)N)n1
InChIKey: ARUVKVSJIGMFGP-ZBEGNZNMSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.42, ALogP 2.35, HBA 4, HBD 2, PSA 84.24, QED 0.88
Compound (SMILES): CCCc1nnc([C@@H]2Cc3ccccc3N2C(=O)CN)o1
InChIKey: LEYPZPHZPYYGMC-LBPRGKRZSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.33, ALogP 1.61, HBA 5, HBD 1, PSA 85.25, QED 0.92
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3c(F)cccc3Cl)oc(=O)c12
InChIKey: NFVCTWNLBQCTJW-FGEFZZPRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 392.84, ALogP 4.24, HBA 5, HBD 1, PSA 72.2, QED 0.67
Compound (SMILES): COc1cc(/C=C/C(=O)N[C@@H](C)c2nc3scc(C)c3c(=O)o2)cc(OC)c1
InChIKey: BKVLMKNIYFDHLX-FYJFLYSWSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 400.46, ALogP 3.47, HBA 7, HBD 1, PSA 90.66, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)C(=O)C1=CSC2CC(=O)N12
InChIKey: ALAJLFUZRCRCNZ-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 274.35, ALogP 1.79, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: MSYTWGRTZFXVLE-LIXIDFRTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 510.63, ALogP 5.4, HBA 6, HBD 3, PSA 117.87, QED 0.48
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC(C)(C)C)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: GOEQJOFOUSZEGG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 748.73, ALogP 7.89, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)C(C)(C)C)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: CZNBLGOPJCQORX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 734.71, ALogP 7.5, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)CC(C)C)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: ZOAKDVMBQADHAQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 734.71, ALogP 7.5, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CNC(=O)CCCc1cccc2c1OCCO2
InChIKey: IVYHARYOOKCYQZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 235.28, ALogP 1.53, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): O=C1NCC[C@@]12O[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: GFHAZFGYXHKHAK-AHMDFLBRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor in CHO cells
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 522.3, ALogP 0.55, HBA 9, HBD 4, PSA 134.42, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ccncc4)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: HPIPSSKTYOZUND-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 531.06, ALogP 6.44, HBA 6, HBD 3, PSA 96.37, QED 0.25
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)NCc4ccc5c(c4)OCO5)cc3c2OCCC2CCCCN2)c1.O=C(O)C(F)(F)F
InChIKey: RABARSCDMWYRQX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 588.1, ALogP 6.45, HBA 7, HBD 3, PSA 101.94, QED 0.22
Compound (SMILES): CCCCC(=O)Nc1cccc(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c1
InChIKey: BJEMGANDAVKDDB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 700.26, ALogP 6.99, HBA 8, HBD 2, PSA 132.16, QED 0.13
Compound (SMILES): CCCCc1nn(-c2cccc(N)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: XRLQMMZIQSGWCX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 616.14, ALogP 5.45, HBA 8, HBD 2, PSA 129.08, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)C2=CSC3CC(=O)N23)cc1
InChIKey: UHPGZOFEJYRBDB-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 276.32, ALogP 1.78, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1cc2c(OCCC3CCCCN3)c(-c3cc(C)cc(C)c3)c(O)nc2cc1Cl.O=C(O)C(F)(F)F
InChIKey: GRDXFMLCNDVSCY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 510.08, ALogP 6.27, HBA 5, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChIKey: ZEUITGRIYCTCEM-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-dawley rat frontal cortex by liquid scintillation spectrophotometry
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): O=C(O)CCCCCCCC(=O)O
InChIKey: BDJRBEYXGGNYIS-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 188.22, ALogP 1.89, HBA 2, HBD 2, PSA 74.6, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1CN[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XLYQOKWAPHMGLO-UMGZNUPLSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21729
Assay: Ability of peptide to inhibit binding of 10 pM [125I]gastrin releasing peptide to S-3T3 cell membrane.
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1081.29
Compound (SMILES): COc1cccc(OC)c1/C=C/C(=O)N[C@@H](C)c1nc2scc(C)c2c(=O)o1
InChIKey: SABSADOEVOXQAW-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.46, ALogP 3.47, HBA 7, HBD 1, PSA 90.66, QED 0.64
Compound (SMILES): CCC1(c2cccc(F)c2)Oc2ccccc2-n2cccc2C1=O
InChIKey: VXUNNQUNCGLNTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 321.35, ALogP 4.5, HBA 3, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CNC(=O)CCc1cccc2ccc(OC)cc12
InChIKey: KMTWUHOZJCWVAW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 243.31, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCCCOc1ccc2cccc(CCNC(=O)CC)c2c1
InChIKey: YBKSVDVDSZZYQF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 299.41, ALogP 4.09, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CC(=O)NCCCCc1cccc2c1SCCO2
InChIKey: XKXULLHNGPBJHC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 265.38, ALogP 2.63, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(=O)NCCCc1cccc2c1OCCO2
InChIKey: QCCAVVMJRQQGHM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 235.28, ALogP 1.53, HBA 3, HBD 1, PSA 47.56, QED 0.8
Compound (SMILES): CCCNC(=O)NCCc1c[nH]c2ccc(OC)cc12
InChIKey: CBTLGKOSCJXQKW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.35, ALogP 2.43, HBA 2, HBD 3, PSA 66.15, QED 0.76
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3cc(F)ccc3N2C(=O)CN)n1
InChIKey: XNHAYKILFVSZGC-AWEZNQCLSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 302.35, ALogP 2.09, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)NCCCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: QHGHGSBEVNMIQN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.66, ALogP 5.79, HBA 6, HBD 3, PSA 117.87, QED 0.38
Compound (SMILES): CCCc1[nH]c([C@@H]2Cc3ccccc3N2C(=O)CN)nc1C(=O)OCC
InChIKey: CBUSAPHLBOXJFK-HNNXBMFYSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 356.43, ALogP 2.13, HBA 5, HBD 2, PSA 101.31, QED 0.77
Compound (SMILES): COC1Cc2ccccc2C2(CCNCC2)O1
InChIKey: JMBARNSCCYBYAU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.31, ALogP 1.81, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): COC1Cc2ccccc2C2(CCN(C/C=C/c3ccccc3)CC2)O1
InChIKey: DEDXYKDBSVMVDB-JXMROGBWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 349.47, ALogP 4.24, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: IJKYJDDNDXAREJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 351.49, ALogP 4.16, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): O=C(OCc1ccc([N+](=O)[O-])cc1)C1=CSC2CC(=O)N12
InChIKey: HQSALZXYECZTSC-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.3, ALogP 1.78, HBA 6, HBD 0, PSA 89.75, QED 0.36
Compound (SMILES): CCOC(=O)C1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: RFDCXOHZVYCSJT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor (GR) by displacing [3H]dexamethasone
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.46, ALogP 4.97, HBA 5, HBD 1, PSA 56.79, QED 0.76
Compound (SMILES): OCC12CC1C(n1cnc3c(NCc4cccc(I)c4)ncnc31)C(O)C2O
InChIKey: VIXCVSNTFYSXDO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Affinity for human Adenosine A3 receptor expressed in CHO cell
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 493.31, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.4
Compound (SMILES): CNC(=O)C12CC1C(n1cnc3c(NC)nc(Cl)nc31)C(O)C2O
InChIKey: GOFNEDUSCHPEBQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster ovary (CHO) cell expressing the human Adenosine A3 receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 352.78, ALogP -0.45, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): CCCCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: IRYDNQPPSUPJPL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 680.57, ALogP 6.43, HBA 9, HBD 1, PSA 146.2, QED 0.13
Compound (SMILES): CCCCCNC(=O)c1ccc(-n2nc(CCCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)c4ccccc4Cl)cc3)c2=O)c(Cl)c1
InChIKey: VHZHYRAVOUVANO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 748.73, ALogP 7.44, HBA 8, HBD 2, PSA 132.16, QED 0.11
Compound (SMILES): CCCCc1nn(-c2cccc(NC(=O)CC)c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: FVZXJVDKGVPDHF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 672.21, ALogP 6.21, HBA 8, HBD 2, PSA 132.16, QED 0.16
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2C1C(O)C(O)C2(CO)CC12
InChIKey: ZPRWMVGQJGNLCO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Effect on forskolin-stimulated cyclic AMP production in intact chinese hamster ovary (CHO) cell expressing the human Adenosine A3 receptor
Measurement: EC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.73, ALogP -0.66, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): CC1=C(C(=O)O)C(C#Cc2ccccc2)C(C(=O)O)=C(c2ccccc2)N1
InChIKey: CLAMXNGGMNXVFT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human Adenosine A3 receptor wild type
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.38, ALogP 3.11, HBA 3, HBD 3, PSA 86.63, QED 0.73
Compound (SMILES): CCc1c[nH]c([C@@H]2Cc3ccccc3N2C[C@H](C)N)n1
InChIKey: GBHNVJPOIOYFNT-NHYWBVRUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.38, ALogP 2.42, HBA 3, HBD 2, PSA 57.94, QED 0.9
Compound (SMILES): CCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@H](C)N)n1
InChIKey: OGQVGBMVSGUADF-HZMBPMFUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 284.36, ALogP 1.95, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CCC1(c2cccs2)Oc2ccccc2-n2cccc2C1=O
InChIKey: UWZFTRMFYQUBTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 309.39, ALogP 4.42, HBA 4, HBD 0, PSA 31.23, QED 0.7
Compound (SMILES): CCc1cnc([C@@H]2Cc3ccccc3N2C(=O)CN)n1C
InChIKey: NOQFPHVVLBAGHU-AWEZNQCLSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 1.57, HBA 4, HBD 1, PSA 64.15, QED 0.93
Compound (SMILES): COC1Cc2ccccc2C2(CCN(CCCCc3ccccc3)CC2)O1
InChIKey: CYEHCEOAFMAABP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 365.52, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3Br)oc(=O)c12
InChIKey: RBABWPPZJTWHBW-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 419.3, ALogP 4.21, HBA 5, HBD 1, PSA 72.2, QED 0.64
Compound (SMILES): O=C(OCc1ccccc1)C1=CSC2CC(=O)N12
InChIKey: OMJGXEJCUBQYOZ-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.3, ALogP 1.88, HBA 4, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NWAXVCISHHAARQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 107-210
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.84, ALogP 4.05, HBA 8, HBD 2, PSA 115.17, QED 0.45
Compound (SMILES): O=CNN1C(=O)c2c(c3c4cccc(Cl)c4[nH]c3c3[nH]c4c(Cl)cccc4c23)C1=O
InChIKey: WFSBQRYDVUZTAO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.24, ALogP 4.52, HBA 3, HBD 3, PSA 98.06, QED 0.28
Compound (SMILES): Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: KWNNEOHJLFPMKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of rat brain membranes
Measurement: Ki = 11.13 nM (pChEMBL 7.949999809265137)
Descriptors: MW 359.39, ALogP 2.95, HBA 8, HBD 1, PSA 100.06, QED 0.52
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: NFDDKDIFVJEASK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in CHO cells after 120 mins
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.86, ALogP 4.44, HBA 8, HBD 2, PSA 115.17, QED 0.42
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(CCO)c1=O
InChIKey: PKIXGFKHUAYVRR-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor of rat brain cortical membranes using [3H]CHA
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 380.4, ALogP 0.7, HBA 8, HBD 1, PSA 91.28, QED 0.64
Compound (SMILES): CCC(C)N(C(=O)c1cc2c(OCCC3CCCCN3)c(-c3cc(C)cc(C)c3)c(O)nc2cc1Cl)C(C)CC.O=C(O)C(F)(F)F
InChIKey: PCBCYUMCDKMUIX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibitory activity against rat CHO cells stably expressing human gonadotropin-releasing hormone receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 566.19, ALogP 7.83, HBA 5, HBD 2, PSA 74.69, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1cccn1C)C(C)(C)C)CC2
InChIKey: PQFAHNADQUUXGS-OAQYLSRUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibitory concentration against human orexin-1 receptor (hOX1R)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 399.54, ALogP 3.13, HBA 5, HBD 1, PSA 55.73, QED 0.81
Compound (SMILES): CNCCCOc1cccc2ccccc12
InChIKey: ZLTWNSXILLAQPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to serotonin transporter, using [3H]citalopram as radioligand
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 215.3, ALogP 2.83, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): COc1ccc(COCC(=O)N2C(=O)[C@@H](C)[C@H]3C(C(=O)OCc4ccccc4)CC[C@@H]32)cc1
InChIKey: QMRZRXOWKLUVIY-LBSSQNMKSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Tested for protease activity against protease, activity is expressed as IC50 (uM).
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 451.52, ALogP 3.35, HBA 6, HBD 0, PSA 82.14, QED 0.57
Compound (SMILES): CC(=O)NCCOc1cccc2c1OCCO2
InChIKey: BNDIUJAGIVERMC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 237.25, ALogP 0.97, HBA 4, HBD 1, PSA 56.79, QED 0.79
Compound (SMILES): CCCNC(=O)NCCOc1cccc2c1OCCO2
InChIKey: MKHCETXIXVWQIP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.32, ALogP 1.55, HBA 4, HBD 2, PSA 68.82, QED 0.78
Compound (SMILES): CC(=O)NCc1cccc2c1OCCO2
InChIKey: AKXHOSGGEMFKSG-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Melatonin receptor type 1A binding affinity measured using 2-[125I]iodomelatonin on ovine pars tuberalis membrane homogenates.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 207.23, ALogP 1.09, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)cnc(NCCc2ccccc2)c1=O
InChIKey: ISXOSYWWNMPFCC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 420.52, ALogP 2.12, HBA 7, HBD 3, PSA 114.93, QED 0.51
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: WSEGRADBFAKNHQ-NYYWCZLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c1c3cccc(Cl)c3[nH]c1c1[nH]c3c(Cl)cccc3c21
InChIKey: ZGCSNRKSJLVANE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.22, ALogP 5.15, HBA 2, HBD 3, PSA 77.75, QED 0.32
Compound (SMILES): CCCCc1nn(-c2cc(NC(=O)C3CC3)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: RGPYNTGEBLOCHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 718.66, ALogP 6.87, HBA 8, HBD 2, PSA 132.16, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccc(C(=O)OCC)cc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: CRLZFHPTTUYING-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 707.64, ALogP 6.69, HBA 9, HBD 1, PSA 129.36, QED 0.14
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)O
InChIKey: FTYVYAGWBXTWTN-ZVZYQTTQSA-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 < 13510 nM (pChEMBL 4.86899995803833)
Descriptors: MW 449.57, ALogP 2.87, HBA 7, HBD 2, PSA 108.3, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]cn1)C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: DSHYGKAKVRNSRB-RMVMEJTISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 576.69, ALogP 5.34, HBA 7, HBD 4, PSA 146.55, QED 0.28
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(C)c1=O
InChIKey: VLFWFDXPDOEDFZ-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor of rat brain cortical membranes using [3H]CHA
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.38, ALogP 1.25, HBA 7, HBD 0, PSA 71.05, QED 0.66
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@H]2CCCN2)n1
InChIKey: IDFVNPSHFXIKMI-WBVHZDCISA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.43, ALogP 2.74, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3)oc(=O)c12
InChIKey: FRTYLWRLZAZFHC-BCPZQOPPSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 340.4, ALogP 3.45, HBA 5, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): Cc1csc2nc([C@H](C)NC(=O)/C=C/c3ccccc3[N+](=O)[O-])oc(=O)c12
InChIKey: VUKOZTXHKZMXKO-AEZGRPFRSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human herpesvirus 2 (strain HG52) (HHV-2) (Human herpes simplex virus2)
UniProt: P89449
Assay: Inhibitory activity against herpes simplex virus type 2 (HSV-2) protease was determined using quenched fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 385.4, ALogP 3.36, HBA 7, HBD 1, PSA 115.34, QED 0.41
Compound (SMILES): CCN(CC)C(=O)C1=CSC2CC(=O)N12
InChIKey: IIEMKMZOUUETEZ-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 226.3, ALogP 1, HBA 3, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)C1=CSC2CC(=O)N12
InChIKey: NLCLPLVDAKCWSY-UHFFFAOYSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibitory activity against Escherichia coli leader peptidase using substrate A
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 246.29, ALogP 1.77, HBA 3, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(O)C(=O)Nc1sccc1C(=O)O
InChIKey: XIFSAFAFYIYHSU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of PTPRB
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 215.19, ALogP 0.47, HBA 4, HBD 3, PSA 103.7, QED 0.62
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3c(Cl)cccc3s2)cc1
InChIKey: QAQOSMZZXKZETO-AOOPRCNYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 566.13, ALogP 5.72, HBA 5, HBD 1, PSA 85.85, QED 0.44
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)c(Cl)nc(NCCc2ccccc2)c1=O
InChIKey: BLLNGBVXESSMLJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.94, ALogP 2.46, HBA 7, HBD 3, PSA 114.93, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1)C(=O)O
InChIKey: DGRIIWOHDOZOIX-NDEPHWFRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of mammalian H-Ras processing in NIH 3T3 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.66, ALogP 5.02, HBA 7, HBD 3, PSA 120.04, QED 0.23
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc3ccccc23)c(OC)c1
InChIKey: MLJPSPKBQRTVGK-JLHYYAGUSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 318.37, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCO/N=C(/c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
InChIKey: ZGDKVKUWTCGYOA-BXVZCJGGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [128I]-RANTES from CCR5 expressed in HEK293F cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 557.53, ALogP 4.85, HBA 5, HBD 0, PSA 72.08, QED 0.22
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(C(c2c(O)oc3c(c2=O)CCCCCC3)C2CC2)c1
InChIKey: UNMMBWMCDQJIGU-OBGWFSINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 469.58, ALogP 6.2, HBA 4, HBD 2, PSA 79.54, QED 0.42
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC(CC(=O)O)CC(=O)O
InChIKey: WZDWKOSZCATPMK-UZBYRKPDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory concentration against radioligand [125I]Bolton-Hunter labeled CCK-8 to cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 1766 nM (pChEMBL 5.75)
Descriptors: MW 525.6, ALogP 3.45, HBA 5, HBD 5, PSA 157.82, QED 0.32
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@@H](N)C(C)C)n1
InChIKey: KCFDZKSXIMMOQT-IRXDYDNUSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 326.44, ALogP 2.98, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)[C@H](N)CC)n1
InChIKey: AMQJNDVOPACRBM-ZBFHGGJFSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibition of Tripeptidyl-peptidase II purified from a rat liver post-lysosomal fraction.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 312.42, ALogP 2.73, HBA 3, HBD 2, PSA 75.01, QED 0.89
Compound (SMILES): C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: MSYTWGRTZFXVLE-NVHKAFQKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-I protease.
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 510.63, ALogP 5.4, HBA 6, HBD 3, PSA 117.87, QED 0.48
Compound (SMILES): CCC1(c2ccccc2)Oc2cccnc2-n2cccc2C1=O
InChIKey: GASTXZXBZWXIJZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 304.35, ALogP 3.75, HBA 4, HBD 0, PSA 44.12, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)Cc1ccccc1
InChIKey: QCHDRYZBPCQQEM-AWCRTANDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonistic activity evaluated at melanocortin 1 receptor (MC1R) of mouse HEK293 cells
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 685.79, ALogP -0.28, HBA 7, HBD 8, PSA 259.57, QED 0.04
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccsc2)sc1C(=O)O
InChIKey: UKNWSKREMFLBMG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 297.31, ALogP 2.2, HBA 5, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1cc(-c2ccccc2)sc1C(=O)O
InChIKey: DUHCMTOALIAKCK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 291.28, ALogP 2.14, HBA 4, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): O=C(O)C(=O)Nc1ccc2cc[nH]c2c1C(=O)O
InChIKey: NKHDPHJFMYZNMI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP1B), using p-nitrophenyl phosphate substrate at pH 5.5.
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 248.19, ALogP 0.89, HBA 3, HBD 4, PSA 119.49, QED 0.59
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccccc3s2)cc1
InChIKey: WTZRHKMMAVQPDV-ZDKQOFBKSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 531.68, ALogP 5.07, HBA 5, HBD 1, PSA 85.85, QED 0.51
Compound (SMILES): CN(C)CCCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12
InChIKey: STIZHSPZIHGBSN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human A2780 cells by TRAP assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 559.76, ALogP 4.6, HBA 7, HBD 3, PSA 92.84, QED 0.21