lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N[C@H](C=O)Cc1ccccc1)c1ccccc1
InChIKey: DBOUZIXPCHDOCR-DLBZAZTESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 360.44, ALogP 1.2, HBA 4, HBD 2, PSA 92.34, QED 0.69
Compound (SMILES): NC(=O)c1cccc(OCCCc2c(O)oc3ccccc3c2=O)c1
InChIKey: IPCUARZQCXFGFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 339.35, ALogP 2.61, HBA 5, HBD 2, PSA 102.76, QED 0.67
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCCOc1cccc(Cl)c1
InChIKey: CPKNYKBLZUNQBK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.77, ALogP 4.16, HBA 4, HBD 1, PSA 59.67, QED 0.56
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: PTONAIKVYGVBIS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.85, ALogP 3.39, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): CC(C)C(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: BGKNBDGHNBOSGD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.41, ALogP 2.74, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(=O)C(N)C(=O)NO
InChIKey: BTXSMOJVKBJLAW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney aminopeptidase N using Leu-pNA as substrate by microplate reader analysis
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 534.11, ALogP 2.02, HBA 8, HBD 4, PSA 127.06, QED 0.13
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](COCc1ccccc1)NS(C)(=O)=O
InChIKey: CRMTUFYNNIDUSU-JKSUJKDBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 370.47, ALogP 0.85, HBA 5, HBD 2, PSA 101.57, QED 0.56
Compound (SMILES): O=C(O)CCC(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1
InChIKey: PUSYKFULBVBEBE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibitory activity for Plasmodium falciparum Zinc aminopeptidase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.09, ALogP 3.8, HBA 6, HBD 2, PSA 89.01, QED 0.37
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](NC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZJKXMSBBNMDSIG-UBAHACBWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 537.52, ALogP -0.72, HBA 9, HBD 7, PSA 220.15, QED 0.17
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OS(C)(=O)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: BNUPDFCDRYGDNI-DPHXPMONSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 619.69, ALogP 3.17, HBA 12, HBD 1, PSA 168.53, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C23)[C@]1(C)COS(C)(=O)=O
InChIKey: QPFVDQXJUPDSKK-DPHXPMONSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 619.69, ALogP 3.17, HBA 12, HBD 1, PSA 168.53, QED 0.37
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: BVUPHUGBMXXKDB-ZACSGASJSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 556.66, ALogP 2.72, HBA 10, HBD 4, PSA 165.34, QED 0.39
Compound (SMILES): CCCCC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: CZNRVRXRMZJCIX-OAHLLOKOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 260.34, ALogP 2.34, HBA 3, HBD 1, PSA 59.06, QED 0.65
Compound (SMILES): C=CCCCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: PUWMKWQNAVEZFD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 194.28, ALogP 2.33, HBA 2, HBD 1, PSA 37.91, QED 0.51
Compound (SMILES): C#CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: VHVSARJJFBUUCU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 164.21, ALogP 0.99, HBA 2, HBD 1, PSA 37.91, QED 0.52
Compound (SMILES): CCS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: YQBJQKXVOBLSJT-VQTJNVASSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.52, ALogP 1.44, HBA 5, HBD 2, PSA 101.57, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: CTCOBJWAVVPWJG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 429.5, ALogP 1.2, HBA 7, HBD 2, PSA 125.48, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)CNC(=O)OC(C)(C)C)CC2C(=O)NO)cc1
InChIKey: NAVKLAFIVRMQMW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 486.55, ALogP 0.32, HBA 8, HBD 3, PSA 154.58, QED 0.38
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: PADDOHMKFDQTMN-FXAWDEMLSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 413.5, ALogP 1.55, HBA 4, HBD 3, PSA 108.13, QED 0.46
Compound (SMILES): CN(C(=N)Nc1cccc(N)c1)c1cccc2ccccc12
InChIKey: JYFLCYPETKPRTJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 290.37, ALogP 3.91, HBA 2, HBD 3, PSA 65.14, QED 0.38
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)N(C)C)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: VNBLTQXCUPGATI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 586.7, ALogP 5.11, HBA 8, HBD 1, PSA 114.59, QED 0.24
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: RLWHWANZNLEGCV-AZGAKELHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.61, ALogP 2.63, HBA 6, HBD 2, PSA 110.8, QED 0.32
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H](COCc1ccccc1)NS(C)(=O)=O
InChIKey: VILNHWIRWTXGKX-UONOGXRCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 342.42, ALogP 0.21, HBA 5, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1nnc(S)s1
InChIKey: IKFXTEOZLBAELL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP-2 assessed as inhibition constant using AcProLeuGly-S-LeuLeuGlyOEt as substrate by spectrophotometer analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 552.64, ALogP 1.71, HBA 9, HBD 5, PSA 159.25, QED 0.2
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)OC(C)C)c3ccc(Cl)cc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WUPHHUUGYFNJOV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 636.16, ALogP 6.63, HBA 9, HBD 1, PSA 120.58, QED 0.16
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](O)[C@H](C)Cc1ccccc1
InChIKey: OPFFSLQHSCNUPP-UAXGFBGFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 496.47, ALogP -0.87, HBA 9, HBD 7, PSA 211.28, QED 0.2
Compound (SMILES): CCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: BTLQGBZEXLBAQO-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 182.27, ALogP 2.16, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CCN4CCN(C)CC4)ccc2-3)CC1
InChIKey: VKCLRUBTVNOXDS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 518.66, ALogP 2.05, HBA 7, HBD 2, PSA 88.23, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)C(C)(C)C)CC2C(=O)NO)cc1
InChIKey: ZMAQPMCPZORBHF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.5, ALogP 0.84, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2C(=O)NO)cc1
InChIKey: AQVWDVBVCMNHDC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 517.48, ALogP 2, HBA 7, HBD 2, PSA 125.48, QED 0.44
Compound (SMILES): CNC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1
InChIKey: ZEYTZKVCOZMUKL-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 454.53, ALogP 3.17, HBA 6, HBD 2, PSA 77.29, QED 0.46
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC(C)C
InChIKey: LDKKRATYQJWGNE-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibitory activity for Plasmodium falciparum Zinc aminopeptidase
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 575.2, ALogP 4.35, HBA 7, HBD 3, PSA 101.04, QED 0.13
Compound (SMILES): CN(C(=N)Nc1cccc2ccccc12)c1cccc(N=[N+]=[N-])c1
InChIKey: ZXJRJDHOPCFNGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 316.37, ALogP 5.26, HBA 2, HBD 2, PSA 87.88, QED 0.23
Compound (SMILES): COc1ccccc1OCCCc1c(O)oc2ccccc2c1=O
InChIKey: SVOQXPAYMCCLQV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 326.35, ALogP 3.52, HBA 5, HBD 1, PSA 68.9, QED 0.7
Compound (SMILES): Cn1nc2c3ccccc3n(Cc3ccccc3)cc-2c1=O
InChIKey: WEDAYNHQXDYPAC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.34, ALogP 2.89, HBA 4, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c1ccccc1
InChIKey: PAURRTCLMITPQE-RBBKRZOGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 525.65, ALogP 0.95, HBA 7, HBD 3, PSA 147.74, QED 0.22
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@@]12CCc1ccccc12
InChIKey: WLAPOEJOAMUPEB-LEWJYISDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity measured by displacement of tritiated radiolabeled substance P from cloned human NK1 receptor expressed in CHO cell membranes
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.45, ALogP 3.38, HBA 3, HBD 2, PSA 33.29, QED 0.91
Compound (SMILES): N=C(Nc1cccc2ccccc12)NC1Cc2ccccc2C1
InChIKey: ZCGZEROTAUWZKQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 301.39, ALogP 3.94, HBA 1, HBD 3, PSA 47.91, QED 0.5
Compound (SMILES): CCOc1ccccc1OCCNC1CCN(c2ncccc2C(=O)N(C)C)CC1
InChIKey: OEGGEEOOQSWUJE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against rat aorta for affinity estimates representative of the Alpha-1D adrenergic receptor
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 412.53, ALogP 2.82, HBA 6, HBD 1, PSA 66.93, QED 0.64
Compound (SMILES): CN(C)C(=O)c1cccnc1N1CCC(NCCOc2ccccc2-c2cncnc2)CC1
InChIKey: WXGIPCLOTPTJPY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.56, ALogP 2.88, HBA 7, HBD 1, PSA 83.48, QED 0.53
Compound (SMILES): CCC1CCCCN1CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCCC3CC)ccc1-2
InChIKey: AJLJWJGSCGGSNQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 544.74, ALogP 6.08, HBA 5, HBD 2, PSA 81.75, QED 0.32
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(=O)C(C)(C)C)[C@H](C)Cc1ccccc1
InChIKey: GBEYDOPGXUZZIG-CIWYZADZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 2286 nM (pChEMBL 5.639999866485596)
Descriptors: MW 580.58, ALogP 0.73, HBA 10, HBD 6, PSA 217.35, QED 0.16
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1
InChIKey: MABQMQKDSPCURQ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.42
Compound (SMILES): N=C(Nc1cccc2c1CCC2)Nc1cccc2c1CCC2
InChIKey: CDKJFRLFTVPCDI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 291.4, ALogP 4.12, HBA 1, HBD 3, PSA 47.91, QED 0.58
Compound (SMILES): CC[C@]1(c2ccncc2)CCC(=O)NC1=O
InChIKey: QXKJWHWUDVQATH-GFCCVEGCSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.26, ALogP 1.17, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): CN(C(=N)Nc1cccc2ccccc12)c1ccccc1
InChIKey: MIEXNKQXOFAAIR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 275.36, ALogP 4.32, HBA 1, HBD 2, PSA 39.12, QED 0.54
Compound (SMILES): CN(C(=N)Nc1cccc(N=[N+]=[N-])c1)c1cccc2ccccc12
InChIKey: NCLPPWMXSIIFAV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 316.37, ALogP 5.26, HBA 2, HBD 2, PSA 87.88, QED 0.23
Compound (SMILES): CC(C)CN(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)C(=O)CC(=O)NO
InChIKey: VVFDRGRIBSABAD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibitory activity for Plasmodium falciparum Zinc aminopeptidase
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 519.09, ALogP 3.08, HBA 7, HBD 3, PSA 101.04, QED 0.16
Compound (SMILES): NCCC(=O)N(CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1)CC1CC1
InChIKey: FCVSDODCADLIIN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibitory activity for Plasmodium falciparum Zinc aminopeptidase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 487.09, ALogP 3.29, HBA 6, HBD 2, PSA 77.73, QED 0.42
Compound (SMILES): CCCCc1nc2ccn(C(C(=O)N3CCOCC3)c3ccccc3)c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DIIIBFXZLRQLFS-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined against angiotensin II AT2 receptor in rat adrenal medulla preparation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 628.74, ALogP 4.88, HBA 9, HBD 1, PSA 123.82, QED 0.23
Compound (SMILES): COc1ccccc1CN[C@H]1CCCN[C@]12CCc1ccccc12
InChIKey: WLAPOEJOAMUPEB-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity measured by displacement of tritiated radiolabeled substance P from cloned human NK1 receptor expressed in CHO cell membranes
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 322.45, ALogP 3.38, HBA 3, HBD 2, PSA 33.29, QED 0.91
Compound (SMILES): CN(Cc1ccccc1)[C@@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]1F
InChIKey: UDCHGILOZYGNHW-AZGAKELHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.57, ALogP 4.23, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): NCCCCNC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: STZADRVKDWYFAB-VIFPVBQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against recombinant rat nNOS.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 275.36, ALogP -1.48, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): Nc1cccc(OCCCc2c(O)oc3ccccc3c2=O)c1
InChIKey: NEFKFKHEFCHWGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 311.34, ALogP 3.09, HBA 5, HBD 2, PSA 85.69, QED 0.56
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OCC1CC1)[C@H](C)Cc1ccccc1
InChIKey: WIJPBKCYIRBUBD-ZJHBLAQWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 550.56, ALogP 0.57, HBA 9, HBD 6, PSA 200.28, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NN4CCCCC4c4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BMGCRYRNEQUYDH-UEXBNONGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for inhibition of adenosine A1 receptor binding to rat brain
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 460.92, ALogP 1.65, HBA 10, HBD 4, PSA 128.79, QED 0.42
Compound (SMILES): CCc1cccc(NC(=N)N(C)c2cccc3ccccc23)c1
InChIKey: URXFXHNYKWZNAM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): O=C(CCN1CCC(O)CC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCC(O)CC3)ccc1-2
InChIKey: NWMPOQQXQBDYEU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 520.63, ALogP 2.47, HBA 7, HBD 4, PSA 122.21, QED 0.36
Compound (SMILES): O=C(CCN1CCCCC1CCO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCCC3CCO)ccc1-2
InChIKey: WOFJHYYVUMFSQF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 576.74, ALogP 4.03, HBA 7, HBD 4, PSA 122.21, QED 0.26
Compound (SMILES): COc1ccc(CCCCc2c(O)oc3ccccc3c2=O)cc1
InChIKey: AKDDVCBDMAAMSJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 4.07, HBA 4, HBD 1, PSA 59.67, QED 0.69
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCOc1ccccc1
InChIKey: IGTUXCDRJMTIFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 282.3, ALogP 3.12, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): NCCNC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: CDCIRTDHJSJFDZ-LURJTMIESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 261.29, ALogP -2.74, HBA 6, HBD 5, PSA 174.69, QED 0.1
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC(CC)OC[C@@]23C)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: FENPOBGBVDMUOV-OHKJVXEHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 596.72, ALogP 4.52, HBA 10, HBD 2, PSA 143.34, QED 0.46
Compound (SMILES): CCCC(N)C(=O)O[C@H]1CC2[C@](C)(CC[C@@H]3OC(C)(C)OC[C@@]23C)C2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@@]21C
InChIKey: DCKJSLKYPRSJEJ-PIDRDPEKSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 596.72, ALogP 4.52, HBA 10, HBD 2, PSA 143.34, QED 0.47
Compound (SMILES): CCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O
InChIKey: FDOHSFHXHVBARL-OAHLLOKOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 260.34, ALogP 2.29, HBA 3, HBD 0, PSA 50.27, QED 0.78
Compound (SMILES): CN([C@H](COCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1)S(C)(=O)=O
InChIKey: PUVKLGMUNYRTQB-VQTJNVASSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.52, ALogP 1.39, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: XBLGNXQVXUVMQO-LADGPHEKSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against recombinant human Calpain-I receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 466.56, ALogP 2.48, HBA 5, HBD 2, PSA 101.57, QED 0.4
Compound (SMILES): O=c1oc2ccccc2c(O)c1CCCCOc1ccccc1
InChIKey: YZOKONXTOFGKKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.35, ALogP 3.9, HBA 4, HBD 1, PSA 59.67, QED 0.55
Compound (SMILES): N=C(Nc1cccc2ccccc12)N1CCC(c2ccccc2)CC1
InChIKey: GMFXEYPDYJJCBY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 329.45, ALogP 5.07, HBA 1, HBD 2, PSA 39.12, QED 0.51
Compound (SMILES): N=C(Nc1cccc2ccccc12)N1CCCCCC1
InChIKey: VFDLLBFCYGLKBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 267.38, ALogP 4.06, HBA 1, HBD 2, PSA 39.12, QED 0.6
Compound (SMILES): Cc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1
InChIKey: LQXLWFNEBNMKQG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Tested in vitro for the concentration required to inhibit specific [3H]DTG radioligand binding to sigma receptor on guinea pig brain membrane
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 289.38, ALogP 4.63, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OC(=O)c3ccccc3)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: KMBCTDWYKSFUMX-CLHQDZAWSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 645.71, ALogP 5.05, HBA 11, HBD 1, PSA 151.46, QED 0.28
Compound (SMILES): CCCC(N)C(=O)O[C@H]1c2c(cc(-c3cccnc3)oc2=O)O[C@@]2(C)C1[C@@]1(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C1C[C@@H]2OC(C)=O
InChIKey: SWJLMFVDNMRTIY-ZLJXVERTSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 682.77, ALogP 4.43, HBA 13, HBD 1, PSA 183.55, QED 0.29
Compound (SMILES): CCCCCCCCCCN1C(=O)CC[C@](CC)(c2ccncc2)C1=O
InChIKey: SXTLDMNRUOLZME-JOCHJYFZSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 in human placenta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.53, ALogP 5.02, HBA 3, HBD 0, PSA 50.27, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-QSAPEBAKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): CC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: CZDOWLCKYCPNMU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 285.3, ALogP 2.52, HBA 5, HBD 2, PSA 88.1, QED 0.7
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3nc(C)ccc23)CC1
InChIKey: YBGJFTRZZKYHBW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 480.59, ALogP 3.41, HBA 7, HBD 1, PSA 73.83, QED 0.5
Compound (SMILES): COc1ccccc1C(=O)CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: CROHJOSBERFQRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.29, ALogP 3.82, HBA 4, HBD 2, PSA 63.58, QED 0.34
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OCCC)[C@H](C)Cc1ccccc1
InChIKey: IUYVPCUPOWOETD-SAIMPXEGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 538.55, ALogP 0.57, HBA 9, HBD 6, PSA 200.28, QED 0.19
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)C)[C@H](C)Cc1ccccc1
InChIKey: IDYZGIAYUIZZNX-SAIMPXEGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory concentration against mammalian Squalene synthase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 538.55, ALogP 0.57, HBA 9, HBD 6, PSA 200.28, QED 0.2
Compound (SMILES): O=C(CC/N=C(\S)Nc1ccc(Br)cn1)c1ccccc1F
InChIKey: OLZLESUYMWMOIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.26, ALogP 3.95, HBA 3, HBD 2, PSA 54.35, QED 0.36
Compound (SMILES): O=C(CCNC(=S)Nc1ccc(Br)cn1)c1ccccc1
InChIKey: AFFQZHLXYGSFIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 Reverse transcriptase.
Measurement: IC50 < 27 nM (pChEMBL 7.568999767303467)
Descriptors: MW 364.27, ALogP 3.4, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIKey: OTKUTGIVEREJLL-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cc(OC)c(C(=O)CCCCN2CCC3(CC2)NC(=O)NC3=O)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: UHKRNFAYEQVYLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human cloned 5-hydroxytryptamine 2A receptor expressed in CHO-K1 cells.
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 579.08, ALogP 3.19, HBA 8, HBD 3, PSA 143.14, QED 0.21
Compound (SMILES): O=C(O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: XNHZEJRZFBXTOB-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.28, ALogP 2.01, HBA 5, HBD 3, PSA 108.33, QED 0.62
Compound (SMILES): O=C(O)COc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: ANBLGOPBKUCVNY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 259.22, ALogP 1.23, HBA 5, HBD 3, PSA 108.33, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c3nc(O)nc-3cc2c1C
InChIKey: ODCKPUDNMNCWMR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP hydrolysis by human platelet phosphodiesterase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 213.24, ALogP 2.39, HBA 3, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CC(C)OC(=O)CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: DOROMJQGBQLLFI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 329.36, ALogP 2.88, HBA 6, HBD 2, PSA 97.33, QED 0.53
Compound (SMILES): COC(=O)CCCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: CGXQXHIJWRRBAU-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 2.88, HBA 6, HBD 2, PSA 97.33, QED 0.51
Compound (SMILES): COC(=O)CCCOc1ccc2nc3nc(O)n(C)c3cc2c1
InChIKey: MNUCPNWZRLQCDI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 2.16, HBA 7, HBD 1, PSA 86.47, QED 0.57
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCOCC4)ccc2C3=O)CCOCC1
InChIKey: QLUOZHWNXGCLJM-UHFFFAOYSA-P
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 550.66, ALogP 2.07, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c2nc(C)n3C)CC1
InChIKey: WVWJSNRBDAWBBF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 483.59, ALogP 2.75, HBA 8, HBD 1, PSA 78.76, QED 0.49
Compound (SMILES): C=CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: SLWMSJUQGNHYRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 166.22, ALogP 1.54, HBA 2, HBD 1, PSA 37.91, QED 0.51
Compound (SMILES): CCCCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: RTVRVPHBXMEZKB-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Functional Histamine H3 receptor antagonistic activity in vitro assay on guinea pig ileum
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 238.37, ALogP 3.72, HBA 2, HBD 1, PSA 37.91, QED 0.6
Compound (SMILES): CCCCCCCOCCCc1c[nH]cn1.O=C(O)/C=C\C(=O)O
InChIKey: FBIJMGDONHWTCL-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 224.35, ALogP 3.33, HBA 2, HBD 1, PSA 37.91, QED 0.62
Compound (SMILES): Cn1c(=O)n(C)c2nc3ccc(OCCCC(=O)O)cc3cc21
InChIKey: AZMMRGPSJADLIU-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 315.33, ALogP 1.67, HBA 6, HBD 1, PSA 86.35, QED 0.72
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: DCYXSVHFPQZDLY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against recombinant human matrix metalloprotease-13
Measurement: IC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.5, ALogP 3.26, HBA 3, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): c1ccc(-c2cc(-c3ccncc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: SDPGDHIJNOYTHQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 296.37, ALogP 5.41, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)cc2-c2ccncc2)cc1
InChIKey: MIFKZJHNVONIML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70618
Assay: Inhibitory potency evaluated against rat p38 kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIKey: QXTCIQSORSSPSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity was evaluated by inhibition of [3H]spiperone binding to COS cells transfected with human dopamine D-2(long) receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 326.83, ALogP 4.19, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccccc2)cc1C(=O)CCCCN1CCC2(CC1)NC(=O)NC2=O
InChIKey: ZMFWTVIEIZWGCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for displacement of [3H]ketanserin from cloned rat 5-hydroxytryptamine 2A receptor in transfected CHO-K1 cells.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.6, ALogP 2.52, HBA 7, HBD 3, PSA 133.91, QED 0.25
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCCC3)ccc1C2=O
InChIKey: OFUHVIUIKBRCMP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 516.64, ALogP 4.09, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): CCCCCN(CC(=O)N(CCc1ccc(O)cc1)CC(N)=O)C(=O)CNCC(c1ccccc1)c1ccccc1
InChIKey: PNHGSFHOUGAQKP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity towards mu-specific opiate receptor from rat brain membrane using [3H]DAMGO
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 558.72, ALogP 3.69, HBA 5, HBD 3, PSA 115.97, QED 0.22
Compound (SMILES): COC(=O)CCCCOc1ccc2nc3nc(O)n(C)c3cc2c1
InChIKey: UVKKAWHFGLYGRN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 2.55, HBA 7, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12
InChIKey: BSUZYOKJXFBXNY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 533.6, ALogP 3.54, HBA 8, HBD 1, PSA 78.76, QED 0.42
Compound (SMILES): O=C(CCCOc1ccc2[nH]c3nc(O)nc-3cc2c1)NC1CCCCC1
InChIKey: AUZJVEDTLNZEHH-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 3.38, HBA 5, HBD 3, PSA 100.13, QED 0.58
Compound (SMILES): CNC(=O)c1cnc2c(c(C)nn2C)c1NCCCN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIKey: BOCOQKWHWGXVMJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 519.57, ALogP 3.2, HBA 8, HBD 2, PSA 87.55, QED 0.42
Compound (SMILES): COC(=O)CCCOc1ccc2nc3c(cc2c1)nc(O)n3C
InChIKey: YDIXWOJNDDFCRS-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.33, ALogP 2.16, HBA 7, HBD 1, PSA 86.47, QED 0.57
Compound (SMILES): COc1cc(F)ccc1N1CCN(CCCNc2c(C(=O)N(C)C)cnc3c(C(N)=O)cccc23)CC1
InChIKey: KUHDDXGXESLIIG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit bladder neck functional assay
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 508.6, ALogP 2.81, HBA 7, HBD 2, PSA 104.03, QED 0.43
Compound (SMILES): CCCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: GNNLJQXQQVJKAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 168.24, ALogP 1.77, HBA 2, HBD 1, PSA 37.91, QED 0.66
Compound (SMILES): CC(=O)OC[C@@]1(C)C2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C(=O)C3[C@@]2(C)CC[C@@H]1OC(C)=O
InChIKey: KNVGPYKVIULWLB-OOFBYVHMSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl-CoA:cholesterol O-acyltransferase (ACAT)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 581.62, ALogP 3.9, HBA 11, HBD 0, PSA 148.3, QED 0.37
Compound (SMILES): CCOCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: FRAWCVVDBBMGHN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 154.21, ALogP 1.38, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): COCCCc1c[nH]cn1.O=C(O)C(=O)O
InChIKey: GSBUFQSPEGMCAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity against rat histamine H3 receptor
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 140.19, ALogP 0.99, HBA 2, HBD 1, PSA 37.91, QED 0.63
Compound (SMILES): O=C(CCN1CCCCC1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CCN3CCCCC3CO)ccc1-2
InChIKey: BNVMSUQCMMPETM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 548.68, ALogP 3.25, HBA 7, HBD 4, PSA 122.21, QED 0.31
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(C)C)ccc1-2.[I-].[I-]
InChIKey: SEIPICWSGQREGL-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 438.57, ALogP 2.97, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): O=C(O)[C@@H](CS)Cc1ccccc1
InChIKey: ZUEBVBPVXLQMQR-SECBINFHSA-N
Target: Mast cell carboxypeptidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P15088
Assay: Compound was tested for inhibitory activity against carboxypeptidase A
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 196.27, ALogP 1.86, HBA 2, HBD 2, PSA 37.3, QED 0.72
Compound (SMILES): CCOC(=O)COc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: GRGAAYMCHPTCLG-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Inhibition of platelet aggregation using Adenosine diphosphate (ADP) as activating agent in rabbit platelet rich plasma (PRP)
Measurement: EC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 287.28, ALogP 1.71, HBA 6, HBD 2, PSA 97.33, QED 0.71
Compound (SMILES): Cn1c(O)nc2nc3ccc(OCCCCC(=O)O)cc3cc21
InChIKey: VUHFMTBOSKAVGD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 2.46, HBA 6, HBD 2, PSA 97.47, QED 0.68
Compound (SMILES): O=C(O)CCCCOc1ccc2[nH]c3nc(O)nc-3cc2c1
InChIKey: AHNFHVODVZRNNS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE by inhibiting cyclic Guanosine monophosphate (cGMP) hydrolysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 301.3, ALogP 2.4, HBA 5, HBD 3, PSA 108.33, QED 0.6