lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: MRXDPGHAGCROAM-FQEVSTJZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 493.59, ALogP 3.69, HBA 7, HBD 2, PSA 105.04, QED 0.35
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccccc1OC)C(C)=O
InChIKey: OAHIKBKHNJMARY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 515.61, ALogP 4.34, HBA 5, HBD 2, PSA 92.89, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(COc3ccc(Cl)cc3)nc2-c2ccc(Cl)cc2)cc1
InChIKey: BYVYFWLNFBUGID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 473.38, ALogP 5.83, HBA 5, HBD 0, PSA 61.19, QED 0.35
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/[C@@H](O)CC1CCCCC1
InChIKey: WFLIJSWXMNICBT-VJKINUSGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 365.51, ALogP 3.9, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-NSNJOPQOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human recombinant EP2 receptor expressed in HEK293 cell membranes after 120 mins by liquid scintillation counting method
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): Cc1nn(C)c2nc(-c3ccccc3OC(C)C)[nH]c(=O)c12
InChIKey: GNKQNWNFIFCRDE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 298.35, ALogP 2.42, HBA 5, HBD 1, PSA 72.8, QED 0.81
Compound (SMILES): CCOc1ccccc1-c1nc2c(c(C)nn2C)c(=O)[nH]1
InChIKey: BKTZXXDMFXJINE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 284.32, ALogP 2.03, HBA 5, HBD 1, PSA 72.8, QED 0.8
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCN1CCCC1
InChIKey: GBOQUHPYCRYKGV-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 2.44, HBA 5, HBD 0, PSA 83.76, QED 0.49
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1
InChIKey: PSTIGTLOMGJZKB-NRFANRHFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.56, ALogP 4.7, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: DQSLLQXQXYFIRA-IBGZPJMESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.55, ALogP 3.48, HBA 6, HBD 2, PSA 87.97, QED 0.51
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc(NS(C)(=O)=O)c2)c1
InChIKey: HIIUKBNWSPFCMY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.66, ALogP 5.01, HBA 6, HBD 3, PSA 114.35, QED 0.28
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2cccc([N+](=O)[O-])c2)c1
InChIKey: STGJPZYRAQXYIG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.55, ALogP 5.55, HBA 6, HBD 2, PSA 111.32, QED 0.21
Compound (SMILES): COc1cccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: HHBQXOLCOZQJBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 396.39, ALogP 3.97, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: NIIDDNSFIRMDHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.36, ALogP 4.98, HBA 4, HBD 0, PSA 51.96, QED 0.55
Compound (SMILES): O=C(O)c1cc2ccc(Cn3ccnc3)cc2[nH]1
InChIKey: SJZROSPVBWMKCV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 241.25, ALogP 2.11, HBA 3, HBD 2, PSA 70.91, QED 0.74
Compound (SMILES): CC(C)=CCN1Cc2cccc3[nH]c(=S)n(c23)C[C@@H]1C
InChIKey: WTTIBCHOELPGFK-LBPRGKRZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.43, ALogP 3.87, HBA 3, HBD 1, PSA 23.96, QED 0.67
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1
InChIKey: FMROKUKFSAXFKK-LXQNXJGFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 587.78, ALogP 3.52, HBA 6, HBD 3, PSA 125.04, QED 0.41
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)c1ccc(F)cc1)C(C)=O
InChIKey: CUUQZADGWXMGRW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 529.61, ALogP 5.05, HBA 4, HBD 2, PSA 91.5, QED 0.25
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN(C)C)c2)CCCC1
InChIKey: CAFXWIACTUBFTP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 435.66, ALogP 6.63, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cs1
InChIKey: PKLBEAYMSMTYAY-FWEHEUNISA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 795.95, ALogP -1.2, HBA 10, HBD 10, PSA 313.21, QED 0.03
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CBr)c2)CCCC1
InChIKey: SEEUFCOYSBFVRU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.48, ALogP 7.46, HBA 1, HBD 2, PSA 41.13, QED 0.4
Compound (SMILES): Cc1ccc(C)c(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c1
InChIKey: OUUPLVBWAWIJKI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 406.61, ALogP 7.18, HBA 1, HBD 2, PSA 41.13, QED 0.52
Compound (SMILES): O=C(O)c1cc2cc(Cn3ccnc3)ccc2o1
InChIKey: XVWMKFJWXSGCNR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 242.23, ALogP 2.38, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): O=C(O)c1cc2ccc(Cn3ccnc3)cc2o1
InChIKey: WPZDYSIEQZFHIA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 242.23, ALogP 2.38, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): O=C(O)c1cc2ccc(Cn3ccnc3)cc2s1
InChIKey: BRQUVUOFROLIQP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthase from human platelets.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 258.3, ALogP 2.84, HBA 4, HBD 1, PSA 55.12, QED 0.79
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2ccncc2n1
InChIKey: LBHWDADZGQNNLF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 281.31, ALogP 3.19, HBA 5, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): CCCOc1ccccc1-c1nc(O)c2ccsc2n1
InChIKey: CIPCZQRWMACGNQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 from human
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 286.36, ALogP 3.85, HBA 5, HBD 1, PSA 55.24, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1
InChIKey: MBODHUVGZPZRBW-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against estrone sulfatase enzyme
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 426.62, ALogP 4.63, HBA 4, HBD 2, PSA 98.49, QED 0.35
Compound (SMILES): N[C@]1(C(=O)O)C[C@@H](n2oc(=O)[nH]c2=O)C1
InChIKey: JUHUHGJBJWKWSA-XLSQBXSWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for the stimulation of Phosphoinositide (PI) hydrolysis in BHK cells expressing mGluR5a receptor
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 215.16, ALogP -1.75, HBA 6, HBD 3, PSA 131.32, QED 0.54
Compound (SMILES): CNCC(=O)N[C@@H](Cc1ccc(F)cc1)c1nc(C(=O)N2CCCC(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)C2)cs1
InChIKey: QENVXMAOMXRFLP-KYEBIKGNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 750.9, ALogP 0.51, HBA 9, HBD 7, PSA 240.02, QED 0.05
Compound (SMILES): Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1
InChIKey: MNAHGJOBTNOEQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for binding affinity by measuring its ability to inhibit [3H]8-OH-DPAT binding at 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.49, ALogP 1.6, HBA 5, HBD 1, PSA 73.12, QED 0.47
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1csc([C@@H](N)Cc2ccc(F)cc2)n1
InChIKey: SXCUCSIDGFMRKY-DZUOILHNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to a thrombin receptor (PAR-1) membrane preparation.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 721.9, ALogP 2.34, HBA 8, HBD 7, PSA 233.7, QED 0.06
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCN2CC3(Cc4ccc(F)cc4)CCC2CC3)c1
InChIKey: BOIFMURGRAHYDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory concentration against C-C chemokine receptor type 3 using human [125I]eotaxin.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 437.56, ALogP 5.03, HBA 3, HBD 2, PSA 61.44, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(CF)nc2-c2ccc(Cl)cc2)cc1
InChIKey: NRJOYHYYECHFEN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 364.83, ALogP 4.07, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): COc1c(F)cc(-c2nc(C(F)(F)F)cn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: LCCVBKWYQBQOJT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.36, ALogP 3.49, HBA 5, HBD 1, PSA 87.21, QED 0.64
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](n2oc(=O)[nH]c2=O)C1
InChIKey: JUHUHGJBJWKWSA-RUFLFUGDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Compound was tested for the stimulation of Phosphoinositide (PI) hydrolysis in BHK cells expressing mGluR5a receptor
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 215.16, ALogP -1.75, HBA 6, HBD 3, PSA 131.32, QED 0.54
Compound (SMILES): COCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: MPUFRWJNYQJWEA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for inhibition against Acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate (>, denotes no effect at the concentration indicated)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.56, ALogP 4.79, HBA 5, HBD 2, PSA 77.41, QED 0.42
Compound (SMILES): O=C1C2CCCN2C(=O)N1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: KZCSRUFBZKPHIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.38, ALogP 1.33, HBA 4, HBD 0, PSA 47.1, QED 0.78
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CN1CCN(c2ccccc2)CC1
InChIKey: YUCOHJIDKPRGDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 328.42, ALogP 1.58, HBA 4, HBD 0, PSA 47.1, QED 0.79
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CN(C)C
InChIKey: SAQYUQQUJBPJSR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.65, ALogP 5.7, HBA 5, HBD 2, PSA 71.42, QED 0.31
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: LGQODRLMCBBWJA-HJNVTSSZSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 529.55, ALogP 0.79, HBA 8, HBD 3, PSA 147.56, QED 0.44
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCC(O)Cn1cnc(-c2ccccc2)c1C
InChIKey: MXQNSSSYMUXDOB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 450.58, ALogP 4.92, HBA 5, HBD 3, PSA 88.41, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChIKey: DZZWHBIBMUVIIW-DTORHVGOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in human embryonic kidney cells expressing HERG Kv11.1
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 392.41, ALogP 2.08, HBA 6, HBD 3, PSA 100.59, QED 0.69
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2ccc(OC)nc21
InChIKey: WCIBELXOPRCLEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 IIIB reverse transcriptase catalyzed incorporation of tritiated thymidine triphosphate onto a biotinylated rA.dT template primer
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.36, ALogP 3.12, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(C(C)=O)cc1)C(C)=O
InChIKey: MAVDAPGOKWWCQV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 527.62, ALogP 4.53, HBA 5, HBD 2, PSA 100.73, QED 0.26
Compound (SMILES): CCN1c2ncccc2-c2ncc(C)n2-c2c(C)cc(O)nc21
InChIKey: MBWIZDUMDJNIAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 307.36, ALogP 3.12, HBA 6, HBD 1, PSA 67.07, QED 0.75
Compound (SMILES): CCCCCCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1
InChIKey: PIEAPTFYCZJAGK-WTGSTYHVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 630.85, ALogP 4.02, HBA 7, HBD 4, PSA 151.06, QED 0.22
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCCCCC(=O)O)S(=O)(=O)c2ccc(N)cc2)NC1=O
InChIKey: LHMLSOKQSGLNCV-LBRLCBGXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 660.83, ALogP 3.09, HBA 8, HBD 5, PSA 188.36, QED 0.17
Compound (SMILES): COc1ccccc1CN(CC(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(O)cc1)C(C)=O
InChIKey: OXJRACFLZXVYCA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor 1 in human IM-9 cell line
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.58, ALogP 4.04, HBA 5, HBD 3, PSA 103.89, QED 0.29
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)c1cccc(C(F)(F)F)c1
InChIKey: BUAJWRNWBMLUCH-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity was determined against prostanoid EP3 receptor
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 415.45, ALogP 4.55, HBA 3, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1ccccc1
InChIKey: WVEYJUOMQWAHNN-GJOXONGWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 345.44, ALogP 3.3, HBA 3, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)F)nc2-c2ccc(Cl)cc2)cc1
InChIKey: BPPAIAOYYMOYRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 382.82, ALogP 4.53, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-n2ccnc2-c2ccccc2)cc1
InChIKey: PBEBCENHQOUFJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required to inhibit human Prostaglandin G/H synthase 2 (COX-2) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.37, ALogP 2.94, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2F)cc1)C(=O)O
InChIKey: UWHPJOBPMXNVII-INIZCTEOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 430.3, ALogP 3.64, HBA 3, HBD 2, PSA 83.47, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)c3ccccc3c3ccccc32)CC1
InChIKey: JZYLJOUKSDSDKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.52, ALogP 3.99, HBA 5, HBD 0, PSA 37.71, QED 0.46
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1NC(=O)NCC(C)(C)C
InChIKey: LUJVSMMQYXBOJH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 434.58, ALogP 5.8, HBA 4, HBD 2, PSA 68.18, QED 0.44
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2C)c1NC(=O)NCCC(C)C
InChIKey: FJKZJUQWARPOKU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.58, ALogP 5.8, HBA 4, HBD 2, PSA 68.18, QED 0.4
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1CO
InChIKey: SIUURKKUHJCVTM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.58, ALogP 5.13, HBA 5, HBD 3, PSA 88.41, QED 0.33
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1C(=O)NCCn1cnc(-c2ccccc2)c1C
InChIKey: UPFLNSFJZFPMHI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.58, ALogP 4.91, HBA 4, HBD 3, PSA 88.05, QED 0.39
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: FQSYFGRTCJFQKG-ZMSDIMECSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.41, ALogP 0.11, HBA 6, HBD 3, PSA 113.42, QED 0.66
Compound (SMILES): COC(=O)c1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1
InChIKey: FSTZAGKWMBXIEB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 436.6, ALogP 6.35, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(CC(C)(C)C)cc2)CCCC1
InChIKey: ZOELJTWZCYDRGJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 448.7, ALogP 8.16, HBA 1, HBD 2, PSA 41.13, QED 0.44
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3cc([N+](=O)[O-])ccc3C2c2ccccc2)CC1
InChIKey: RUOTWRKHAVIDLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 472.55, ALogP 3.97, HBA 6, HBD 0, PSA 79.16, QED 0.38
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(N)cc2)NC1=O
InChIKey: XPEMFVYGUSQIRR-MVIDNBQJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 650.84, ALogP 3.68, HBA 7, HBD 4, PSA 151.06, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@@H]2Cc3ccc(cc3)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N2)cc1
InChIKey: AMAIAUFNSURFAS-PZWMIYICSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 658.86, ALogP 3.86, HBA 7, HBD 4, PSA 154.14, QED 0.3
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: YJDGHWRHLXXFDP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 376.89, ALogP 2.28, HBA 4, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1/C=C/C(O)c1cccc(C(F)(F)F)c1
InChIKey: ALOFPCCPHHKNFS-UFNCHRQHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity was determined against prostanoid EP2 receptor
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 413.44, ALogP 4.32, HBA 3, HBD 2, PSA 77.84, QED 0.44
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: RPGSVNSREUETSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 342.44, ALogP 1.63, HBA 4, HBD 0, PSA 47.1, QED 0.76
Compound (SMILES): O=C(NCCCC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O)OCc1ccccc1
InChIKey: UAFDRTNAZWZUDR-DEOSSOPVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 575.48, ALogP 4.94, HBA 5, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: GSCKLBZEPMMUCA-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 460.35, ALogP 4.09, HBA 3, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(F)cc2)CCCC1
InChIKey: FMZVCBFPBHDUQZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 396.55, ALogP 6.71, HBA 1, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: XOPMUDZOEKPBQZ-KORIGIIASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.48, ALogP 3.51, HBA 3, HBD 2, PSA 77.84, QED 0.4
Compound (SMILES): OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: NJMYODHXAKYRHW-BLLMUTORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in guinea pig brain membranes.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.53, ALogP 4.6, HBA 4, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): O=C(O)CCc1ccccc1
InChIKey: XMIIGOLPHOKFCH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.18, ALogP 1.7, HBA 1, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
InChIKey: FIADGNVRKBPQEU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.45, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2F)n1
InChIKey: STHFXJMXOVWINY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.56, ALogP 5.04, HBA 5, HBD 2, PSA 107.08, QED 0.35
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: OEYDVYNTKKLWOG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinities against Alpha-1 adrenergic receptor (alpha1 adrenoceptor) using [3H]prazosin as radioligand in rat cerebral cortex membrane
Measurement: Ki = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 438.49, ALogP 3.42, HBA 4, HBD 0, PSA 47.1, QED 0.5
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4ccccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: DODGZAGEHKLLKW-LOCCHRAXSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 481.48, ALogP 1.75, HBA 7, HBD 3, PSA 122.65, QED 0.51
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HVAZFJRSXVFBPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 404.94, ALogP 3.06, HBA 4, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C(C)C
InChIKey: ZGIXASNIAMAUJF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 462.64, ALogP 6.76, HBA 4, HBD 2, PSA 68.18, QED 0.29
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN)c2)CCCC1
InChIKey: BFNAWEGHQOHLKN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 407.6, ALogP 6.03, HBA 2, HBD 3, PSA 67.15, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)cc1
InChIKey: LMZFUBOLTZRFGR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 570.98, ALogP 6.26, HBA 5, HBD 2, PSA 107.08, QED 0.26
Compound (SMILES): N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-LBPRGKRZSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
InChIKey: DFBKLUNHFCTMDC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.91, ALogP 4.48, HBA 1, HBD 0, PSA 12.53, QED 0.34
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(-c5ccccc5)cccc43)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: MIBQNJNKTMEZGY-LUMNPIFTSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 557.58, ALogP 3.42, HBA 7, HBD 3, PSA 122.65, QED 0.33
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)c3cc(N)ccc3C2(O)c2ccccc2)CC1
InChIKey: RZFFOYJWMMMINT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 458.56, ALogP 2.75, HBA 6, HBD 2, PSA 82.27, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCN2Cc3ccccc3C2=O)CC1
InChIKey: NCPHXWIOGZPMQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 351.45, ALogP 2.47, HBA 4, HBD 0, PSA 36.02, QED 0.83
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N1CCN(CCN2C(=O)c3cc(I)ccc3C2c2ccccc2)CC1
InChIKey: AJADRZYCQRMFGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 598.44, ALogP 4.58, HBA 6, HBD 0, PSA 79.16, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)C3CCCN3C2=O)CC1
InChIKey: AAKOYVKAXOHXBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 372.47, ALogP 1.63, HBA 5, HBD 0, PSA 56.33, QED 0.71
Compound (SMILES): CCCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: RKJGLNYXQFDUSX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.61, ALogP 6.34, HBA 4, HBD 2, PSA 68.18, QED 0.32
Compound (SMILES): CCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: DDJXXNSQSXYVMT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.56, ALogP 5.56, HBA 4, HBD 2, PSA 68.18, QED 0.42
Compound (SMILES): CCCCCNC(=O)Nc1c(CCC)cccc1OCCCn1cnc(-c2ccccc2)c1C
InChIKey: WSEFELCLVRGDDP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 462.64, ALogP 6.59, HBA 4, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): Cc1ccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)cc1
InChIKey: IMYYOGPUNCSBLF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.59, ALogP 6.88, HBA 1, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FBNSKSOTNMECSA-FLBADVGZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in cord blood mononuclear cells (CBMC) infected with HIV -1 TC354 strain
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 616.83, ALogP 3.49, HBA 7, HBD 4, PSA 151.06, QED 0.32
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N1)S(=O)(=O)c1ccccc1
InChIKey: WRUVOSYKHXGAQN-GKRYNVPLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 573.76, ALogP 3.13, HBA 6, HBD 3, PSA 125.04, QED 0.42
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)NC(=O)NC(=O)[C@@H](N)C(C)C
InChIKey: OXJXMTHQHZLPSB-YJAMSFDDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 618.82, ALogP 2.24, HBA 8, HBD 6, PSA 175.12, QED 0.22
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2O)n1
InChIKey: FRKLXQVPIVHUTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.56, ALogP 4.61, HBA 6, HBD 3, PSA 127.31, QED 0.33
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GJOCABIDMCKCEG-MRXNPFEDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against MMP3
Measurement: Ki = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 412.31, ALogP 3.5, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): O=C1C2CCCCN2C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: DCDIZWKTNJSATE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 78.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 370.5, ALogP 2.41, HBA 4, HBD 0, PSA 47.1, QED 0.57
Compound (SMILES): Cc1cccc(OCCCn2cnc(-c3ccccc3)c2C(C)C)c1NC(=O)NCCC(C)C
InChIKey: SMTLYJABEMNOOF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 462.64, ALogP 6.62, HBA 4, HBD 2, PSA 68.18, QED 0.31
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(C(F)(F)F)c2)CCCC1
InChIKey: FHRUITWXUUUWPZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.56, ALogP 7.59, HBA 1, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: FEBOTPHFXYHVPL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.45, ALogP 3.77, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CCCCCNC(=O)Nc1c(OCCCn2cnc(-c3ccccc3)c2C)cccc1C(C)C
InChIKey: ZPHXYYUFIXTQQP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 462.64, ALogP 6.76, HBA 4, HBD 2, PSA 68.18, QED 0.29
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCCCC(=O)N[C@@H](C(C)C)C(=O)N1)NC(=O)NC(C)(C)C
InChIKey: NOMOVGUKCWQICM-REUBFRLUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of synthetic HIV-1 protease by using fluorometric assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.8, ALogP 3.53, HBA 6, HBD 5, PSA 132.03, QED 0.3
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(C(C)(C)C)cc2)CCCC1
InChIKey: KFVWPUAUQLMHOM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 434.67, ALogP 7.86, HBA 1, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)C3CCCCN3C2=O)CC1
InChIKey: YIBAHIUJRKGNMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards rat 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand.
Measurement: Ki = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 372.47, ALogP 1.63, HBA 5, HBD 0, PSA 56.33, QED 0.74
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N1CCN(CCN2C(=O)c3cc(I)ccc3C2(O)c2ccccc2)CC1
InChIKey: JPVIDVHVKGBTGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity for 5-hydroxytryptamine 1A receptor in rat hippocampal membranes by [125I]-labeled agonist displacement.
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 614.44, ALogP 3.68, HBA 7, HBD 1, PSA 99.39, QED 0.25
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)NO
InChIKey: VHCRBJFCQRNNFG-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against MMP2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.32, ALogP 2.92, HBA 4, HBD 3, PSA 95.5, QED 0.49
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIKey: AGRDSOUIPBKOKQ-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of human recombinant matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.42, ALogP 2.61, HBA 4, HBD 2, PSA 107.26, QED 0.83
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: VJODWSHHDKRNOJ-WAOWUJCRSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 511.56, ALogP 0.84, HBA 8, HBD 3, PSA 147.56, QED 0.46
Compound (SMILES): CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Sc4ccccc43)O2)c(=O)[nH]c1=O
InChIKey: XRSVPLTUJLPMIG-WAOWUJCRSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 479.56, ALogP 2.16, HBA 7, HBD 3, PSA 113.42, QED 0.52