lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NCN2CCN(c3ccccc3Cl)CC2)cc1
InChIKey: AUCTYGBZIOGIIA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected cells using [3H]spiperone as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.86, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncnc2c1nc(-c1ccccc1)n2C
InChIKey: HAZHABNARVKKNR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 515.63, ALogP 5.68, HBA 8, HBD 1, PSA 101.3, QED 0.26
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)c2ccccc2)cc1
InChIKey: WCBQXGCJOIWYPU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 265.36, ALogP 3.13, HBA 3, HBD 1, PSA 27.63, QED 0.92
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: INGQZQMSAPYDLM-XEKKVZFQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 476.49, ALogP -0.69, HBA 6, HBD 8, PSA 223.8, QED 0.11
Compound (SMILES): O=C(NCCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1
InChIKey: OIFVWTGMYAJXTJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 455.54, ALogP 4.02, HBA 5, HBD 2, PSA 118.41, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](CC(=O)[C@H](NC(=O)OCc1ccccc1)[C@@H](C)CC)Cc1ccccc1
InChIKey: RTXPPALYVOXYLP-OOEUMTIVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 763.98, ALogP 7.58, HBA 7, HBD 4, PSA 143.06, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](CC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)Cc1ccccc1
InChIKey: GBNZLJJWYYYFRR-RBXAUKKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 735.92, ALogP 6.79, HBA 7, HBD 4, PSA 143.06, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(=O)NCc1ccccn1
InChIKey: NCMSBBJAYJSYTD-XTKTUTHMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 826.05, ALogP 4.75, HBA 9, HBD 7, PSA 207.66, QED 0.06
Compound (SMILES): COc1cc(=O)oc2cc(OCCCN3CCN(c4ncccn4)CC3)ccc12
InChIKey: RVWBSEDETCKVHN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.45, ALogP 2.18, HBA 8, HBD 0, PSA 80.93, QED 0.44
Compound (SMILES): CCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OC)C1
InChIKey: OZPQPTXOHBZCAB-XSFVSMFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.55, ALogP 4.52, HBA 6, HBD 1, PSA 101.07, QED 0.41
Compound (SMILES): CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/C3CC[C@@H](OCC(=O)N(C)CCc4ccccc4)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC
InChIKey: UDUKZMQBGGASPM-QTFVHDAFSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibitory binding activity against human Immunophilin-FK-506 binding protein 12
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 967.25, ALogP 6.2, HBA 13, HBD 2, PSA 187.67, QED 0.14
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(OC)cc(=O)oc3c2)CC1
InChIKey: XTQWEIZIKPNRTR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.5, ALogP 3.4, HBA 7, HBD 0, PSA 64.38, QED 0.41
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XZQKRHODUKHITR-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to adenosine A2A receptor in rat striatal membranes by measuring displacement of specific [3H]-CGS- 21680 as radioligand
Measurement: Ki = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 384.4, ALogP -0.2, HBA 9, HBD 4, PSA 134.42, QED 0.48
Compound (SMILES): CCCCC1(CC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1
InChIKey: RYERKVPGOJTKRK-HAVVHWLPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 501.63, ALogP 5.69, HBA 6, HBD 1, PSA 101.07, QED 0.28
Compound (SMILES): CC1=NC(c2ccccc2)C(c2ccccc2)S1
InChIKey: YWBWCQBRPLTUBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [3H]WIN-35 428 binding to dopamine transporter (DAT) in rat striatal tissue
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 253.37, ALogP 4.63, HBA 2, HBD 0, PSA 12.36, QED 0.76
Compound (SMILES): FC(F)(F)c1cc(CO[C@@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: FUQXMZQIUQTJPV-SJORKVTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 405.34, ALogP 4.93, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2OCCN(Cn3cncn3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: KIPCSRVFBMVQSZ-VQTJNVASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 486.42, ALogP 4.89, HBA 6, HBD 0, PSA 52.41, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)C(CC1CCCCC1)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: QKAZGQOMMMGHDC-SUZFYLEFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 573.82, ALogP 3.69, HBA 6, HBD 5, PSA 146.44, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCN(C)C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: OWIZCCMGUSBGDN-VKBBPXLRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 504.54, ALogP 0.04, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: DDOZGUWAGBCMFE-JZYBSMQLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 633.84, ALogP 4.94, HBA 5, HBD 3, PSA 121.44, QED 0.2
Compound (SMILES): CCc1c(C)nc(O)c([N+](=O)[O-])c1Sc1cc(C)cc(C)c1
InChIKey: HRXHKHXJYOIYON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (RT)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.4, ALogP 4.33, HBA 5, HBD 1, PSA 76.26, QED 0.67
Compound (SMILES): CCOC(=O)/C=C1\CC(CC)(CC)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SMAVFAOGHDJNBS-RCCKNPSSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.58, ALogP 4.91, HBA 6, HBD 1, PSA 101.07, QED 0.37
Compound (SMILES): CCOC(=O)/C=C1\CC(C)(C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CGVJXFIUZVKUIC-CPNJWEJPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 445.52, ALogP 4.13, HBA 6, HBD 1, PSA 101.07, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: WYYRWPAVRAAIOL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards Alpha-1A adrenergic receptor in rat denuded thoracic aorta
Measurement: Kd = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 408.5, ALogP 3.7, HBA 6, HBD 0, PSA 55.15, QED 0.44
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(Br)cc2c1OCC2
InChIKey: VRMUQJZSWAAYCB-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Competitive binding assay against Dopamine receptor D2 in rat striatal membranes and [125I]-IBF radioligand
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 353.26, ALogP 2.6, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COCC1=C(C(=O)OC)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: YMKHQZNQLGFISY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 614.65, ALogP 3.41, HBA 8, HBD 2, PSA 126.51, QED 0.31
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: KSCNWOYWUOCFLO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 568.58, ALogP 3.15, HBA 7, HBD 2, PSA 117.28, QED 0.39
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(I)ccc1OC
InChIKey: JHMTYLJMPBFCTD-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated in vivo for the affinity towards Dopamine receptor D2 of rat striatal tissue
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.25, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COC(=O)C(C)(C)c1nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n2c1CN(C)CCc1ccccn1
InChIKey: XYCILBLGOTVVJW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 611.72, ALogP 5.19, HBA 9, HBD 0, PSA 90.96, QED 0.19
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CN(C)C)n3c2=O)c1
InChIKey: NGFMKWAYJGMWCL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.6, ALogP 5.03, HBA 6, HBD 0, PSA 51.77, QED 0.39
Compound (SMILES): COC(=O)C(C)(C)c1nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n2c1CN1CCC(c2ccccc2)CC1
InChIKey: OBHMSBMAMKFWJD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 636.77, ALogP 6.5, HBA 8, HBD 0, PSA 78.07, QED 0.17
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CN(C)CCc4ccccn4)n3c2=O)c1
InChIKey: AGCGNLBZIDUYNA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 567.71, ALogP 6.03, HBA 7, HBD 0, PSA 64.66, QED 0.22
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(I)cc2c1OCC2
InChIKey: SXAMDWYVBFWJLU-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Competitive binding assay against Dopamine receptor D2 in rat striatal membranes and [125I]-IBF radioligand
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 400.26, ALogP 2.44, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: COKFAUSKNMGISZ-BMGIYVBOSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.56, ALogP 4.69, HBA 9, HBD 1, PSA 117.07, QED 0.23
Compound (SMILES): CNc1ncnc2c1ncn2Cc1ccccc1F.CS(=O)(=O)O
InChIKey: OAOJUQDGTDJXBZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 257.27, ALogP 2.06, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: JUNHQBJCWZVSAT-BQYQJAHWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: In vitro for anti-HDAC1 (Histone deacetylase 1) activity in mouse A20 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.31, ALogP 2.08, HBA 4, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIKey: QDKGIYWZWDCRDG-UIUQJESISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 550.65, ALogP 5.89, HBA 4, HBD 2, PSA 84.5, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)OC2)cc1
InChIKey: KZNGNTKISMAXAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against prostaglandin G/H synthase 1 in human whole blood
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 332.35, ALogP 2.7, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): CCN(CCc1ccccn1)Cc1c(C(C)(C)C)nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n12
InChIKey: WRCABJFYVZZYRP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 581.74, ALogP 6.42, HBA 7, HBD 0, PSA 64.66, QED 0.19
Compound (SMILES): O=C(O)CCCCCCCCNS(=O)(=O)c1ccccc1
InChIKey: CHADKCBWJIDVLS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for binding affinity against platelet TXA2 receptor in washed human platelets using [125I]BOP as radioligand
Measurement: Kd = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 313.42, ALogP 2.78, HBA 3, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): COc1cccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)c1.[Na+]
InChIKey: CVISJRIUKGXLPP-BMGIYVBOSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 520.56, ALogP 4.69, HBA 9, HBD 1, PSA 117.07, QED 0.23
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)N[C@@H](CO)C[C@]3(C)[C@H]1CC2
InChIKey: CPSBWXAVJYWNOH-MCMLKMLFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 319.49, ALogP 3.51, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: NWEDFHMSKUGASR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.87, ALogP 3.31, HBA 6, HBD 2, PSA 89.85, QED 0.63
Compound (SMILES): Cn1c(-c2ccccc2F)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: OGMPGZVDXMCVJD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.41, ALogP 2.8, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): Clc1ccccc1NCC1=NCCN1
InChIKey: DYFUNGBOKHWQAJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 209.68, ALogP 1.75, HBA 3, HBD 2, PSA 36.42, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)NCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIKey: AWRHPLDWFNPOAL-UIOOFZCWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 536.62, ALogP 4.47, HBA 4, HBD 3, PSA 100.19, QED 0.3
Compound (SMILES): CCC(C)CNC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PIKMEJCYGLUULJ-HBEGQOKQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 700.92, ALogP 3.26, HBA 8, HBD 7, PSA 194.77, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@@H](C)O)[C@@H](C)CC)C(=O)O
InChIKey: WGVDJIBYBVRHNW-ZSQODQANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1104.34
Compound (SMILES): N#CC1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: YXGDGGYNHGGLOW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 535.55, ALogP 3.5, HBA 6, HBD 2, PSA 114.77, QED 0.43
Compound (SMILES): CC(C)CN/C=N/c1ccc(-c2c[nH]cn2)cc1.Cl.Cl
InChIKey: HYRSMWGMCKVBIC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonism on the right atrium of the guinea pig
Measurement: Kd = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 242.33, ALogP 3.17, HBA 2, HBD 2, PSA 53.07, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: VWLOQZCQYQZEHT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 584.62, ALogP 3.78, HBA 7, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: OYCNDOVCOWSGBD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1A adrenergic receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 577.59, ALogP 2.78, HBA 9, HBD 2, PSA 160.42, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MOBNUDWVPFXVGI-NEWJYFPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 585.65, ALogP 2.04, HBA 7, HBD 6, PSA 191.36, QED 0.18
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: HCIPALASMFPASU-XXEXLIPYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 750.89, ALogP -0.19, HBA 11, HBD 8, PSA 250.59, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@H]1CCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: IQXDOJZEQVPXPD-KQSYYYARSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 530.58, ALogP 0.57, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): CCCCC1(CCCC)CC[C@H]2CC(=O)N[C@@H](CO)C[C@]2(C)C1
InChIKey: CUVHDZLGDFJHNN-YQVWRLOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 323.52, ALogP 4.43, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC)c(F)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: WFFAUHPJIVSAGW-XTMYEIJHSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.5, ALogP 4.81, HBA 7, HBD 1, PSA 98.61, QED 0.29
Compound (SMILES): CCCC[C@@H]1C(=O)N[C@H](CO)C[C@]2(C)CC(CCCC)(CCCC)CC[C@@H]12
InChIKey: SZWJTPCGEPYIND-VVSUKSJXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 379.63, ALogP 5.85, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: MVAHZZBJHMCLKH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.41, ALogP 2.8, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: PSJFQTPTZIHBKW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29276
Assay: Inhibitory activity on N-ethylcarboxamidoadenosine (NECA)-induced glucose production in primary cultured rat hepatocytes
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.41, ALogP 2.8, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): CCOC(=O)/C=C1\CC(C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OFSHFAWNMHDFOA-KGENOOAVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.58, ALogP 4.77, HBA 6, HBD 1, PSA 101.07, QED 0.39
Compound (SMILES): COC(=O)C(C)(C)c1nc2n(Cc3ccccc3F)c(C)c(-c3cccc(OC)c3)c(=O)n2c1CN(C)Cc1cccnc1
InChIKey: ZJUUGQZKUKRZMY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 597.69, ALogP 5.15, HBA 9, HBD 0, PSA 90.96, QED 0.21
Compound (SMILES): O=C(O)CCC/C=C/CCCNS(=O)(=O)c1ccccc1
InChIKey: OUMPGEOOYZYXNI-OWOJBTEDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested for binding affinity against platelet TXA2 receptor in washed human platelets using [125I]BOP as radioligand
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 311.4, ALogP 2.56, HBA 3, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): CCCCCCCC[C@@H]1C(=O)N[C@H](CO)C[C@]2(C)CC(CCCC)(CCCC)CC[C@@H]12
InChIKey: FAEVRHOUQGILST-MVVJZGTDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from human recombinant Protein kinase C alpha
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 435.74, ALogP 7.41, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): COc1ccccc1C(=O)NCCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3
InChIKey: DXZJHXCWMNHGMS-FGZHOGPDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.54, ALogP 3.44, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](CNCc2ccc3c(c2)OCCO3)CC1)c1cccc2ccccc12
InChIKey: DEQLKPULTLAOCN-MEMLXQNLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.63, ALogP 4.49, HBA 5, HBD 2, PSA 76.66, QED 0.5
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc2cc(Br)ccc2cc1O
InChIKey: GZAZQJZLOSEEHT-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo compound was evaluated for binding towards Dopamine receptor D2 in rat striatal membranes using competitive binding assay and [125I]IBZM radioligand
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 377.28, ALogP 3.52, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): CCCC1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1
InChIKey: VDMSVIJAKNJILQ-RCCKNPSSSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.58, ALogP 4.91, HBA 6, HBD 1, PSA 101.07, QED 0.37
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(C)C)C(C)C
InChIKey: UCDZIDGCTSCJGC-NEQFSTLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 664.8, ALogP -1.36, HBA 10, HBD 8, PSA 238.28, QED 0.08
Compound (SMILES): CCCC1(CCC)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1
InChIKey: WWJXFJIRUDOMQA-HAVVHWLPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.63, ALogP 5.69, HBA 6, HBD 1, PSA 101.07, QED 0.28
Compound (SMILES): C[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WWXGAYAYPQEAGA-GCXDCGAKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).
Measurement: Ki = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.27, ALogP -0.29, HBA 7, HBD 3, PSA 110.08, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCC(=O)O)ccc1Cl
InChIKey: JKAQBWOSNXZORA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 306.73, ALogP 0.19, HBA 4, HBD 3, PSA 126.56, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCC(=O)O)ccc1Cl
InChIKey: ZXIOGTSLMNOLSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 292.7, ALogP -0.2, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nnc(S)s2)cc1
InChIKey: LBGVCTHGPAGHRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 316.39, ALogP 0.73, HBA 7, HBD 3, PSA 115.04, QED 0.57
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CN(C)Cc4ccccn4)n3c2=O)c1
InChIKey: FHVARWYEBNTGFJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 553.68, ALogP 5.99, HBA 7, HBD 0, PSA 64.66, QED 0.24
Compound (SMILES): CCN/C=N/c1ccc(-c2c[nH]cn2)cc1.Cl.Cl
InChIKey: ORVKLXMSQXZARY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonism on the right atrium of the guinea pig
Measurement: Kd = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 2, PSA 53.07, QED 0.61
Compound (SMILES): CN/C=N/c1ccc(-c2c[nH]cn2)cc1.Cl.Cl
InChIKey: FSEBQZPQMXRXTB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonism on the right atrium of the guinea pig
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 200.25, ALogP 2.15, HBA 2, HBD 2, PSA 53.07, QED 0.59
Compound (SMILES): CCC(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1.Cl.Cl
InChIKey: DLWRHCVVBZPOQE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonism on the right atrium of the guinea pig
Measurement: Kd = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 242.33, ALogP 3.12, HBA 2, HBD 2, PSA 53.07, QED 0.62
Compound (SMILES): CC(C)(C)N/C=N/c1ccc(-c2c[nH]cn2)cc1.Cl.Cl
InChIKey: AVQANXQJRMHZNL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonism on the right atrium of the guinea pig
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 242.33, ALogP 3.32, HBA 2, HBD 2, PSA 53.07, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccn1
InChIKey: IQPBVUHPGULMPU-UIOOFZCWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 537.61, ALogP 4.9, HBA 5, HBD 2, PSA 97.39, QED 0.32
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: QPYSQIOCOXFUJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.95, ALogP 4.68, HBA 3, HBD 2, PSA 68.16, QED 0.65
Compound (SMILES): COc1cc(C(=O)O)ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc21
InChIKey: CHEGZJBMMKHHBL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.44, ALogP 4.28, HBA 6, HBD 2, PSA 102.68, QED 0.63
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cccc2c1OCC2
InChIKey: SUQDJPATQUWVDW-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo compound was evaluated for binding towards Dopamine receptor D2 in rat striatal membranes using competitive binding assay and [125I]IBZM radioligand
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 274.36, ALogP 1.84, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1CN(C(=O)/C=C/c2ccc(NC(=N)N)cc2)C1)C(=O)O
InChIKey: JSKYPCRQXVICCP-OAWFPAICSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 502.53, ALogP -0.35, HBA 6, HBD 7, PSA 215.01, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C[C@@H]1CCCCN1C(=O)/C=C/c1ccc(NC(=N)N)cc1)C(=O)O
InChIKey: MLRMZNSBJRTUFW-JFYIWPMCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 544.61, ALogP 0.96, HBA 6, HBD 7, PSA 215.01, QED 0.11
Compound (SMILES): Oc1cccc(NCC2=NCCN2)c1
InChIKey: UDIUQEYOECRTHA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 191.23, ALogP 0.81, HBA 4, HBD 3, PSA 56.65, QED 0.66
Compound (SMILES): Cc1ccc(N(C)CC2=NCCN2)cc1
InChIKey: PMFDJWPQFXVNQB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 203.29, ALogP 1.43, HBA 3, HBD 1, PSA 27.63, QED 0.8
Compound (SMILES): CC(C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIKey: FXESQGVMUAWWTA-YTMVLYRLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 593.67, ALogP 4.62, HBA 5, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(SC)cc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: ZVOHIMQGBZNYCM-QTXBERLJSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.58, ALogP 5.39, HBA 7, HBD 1, PSA 89.38, QED 0.21
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: TVRHNEHQNVYXNK-QTXBERLJSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 460.51, ALogP 4.67, HBA 7, HBD 1, PSA 98.61, QED 0.3
Compound (SMILES): CCCCC1(C)CC(=O)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/C(=C/C(=O)OCC)C1
InChIKey: AOQKRBLMQYAZFA-CJLVFECKSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor of bovine adrenal cortex membranes
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.6, ALogP 5.3, HBA 6, HBD 1, PSA 101.07, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN1C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: AZFPWNIFAYCRMG-QQKVBDEVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 739.96, ALogP 0.1, HBA 10, HBD 7, PSA 238.36, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCc1ccccn1
InChIKey: QFZMGUJABZECLU-XWDWZIQCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 584.76, ALogP 3.56, HBA 7, HBD 5, PSA 149.88, QED 0.2
Compound (SMILES): Nc1c2c(nc3cc(Cl)cc(Cl)c13)CCCC2
InChIKey: ISUJWDYWYFLQFP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 267.16, ALogP 4, HBA 2, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): COc1cc(C(=O)O)ccc1Cn1ncc2ccc(NC(=O)CC3CCCC3)cc21
InChIKey: JMQWBUKHNFPDCT-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.47, ALogP 4.31, HBA 5, HBD 2, PSA 93.45, QED 0.61
Compound (SMILES): CCCCc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: FLOKGHWIQFCIJW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Inhibition of specific binding of [125 I ] Angiotensin-II (0.2 nM) to bovine adrenal cortex
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 452.52, ALogP 4.97, HBA 6, HBD 2, PSA 109.58, QED 0.34
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC(C)C)c(OC(C)C)c(OC(C)C)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: MRRIVBKZDDDZJP-NNLGMZJTSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 604.73, ALogP 7.03, HBA 9, HBD 1, PSA 117.07, QED 0.13
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C
InChIKey: IUDCAKKZLXFOQA-QJAPXLAMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 577.72, ALogP 0.16, HBA 8, HBD 6, PSA 188.95, QED 0.15
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3F)CC2)c1
InChIKey: KLCUVTDKNOWQIN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.49, ALogP 4.16, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CC4)cc1
InChIKey: HNOVOHJDSAITPA-DHIUTWEWSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 405.54, ALogP 3.44, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Sc1ccc([N+](=O)[O-])cc1
InChIKey: XFNLFWZVHZGCOI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 289.4, ALogP 4.99, HBA 3, HBD 0, PSA 43.14, QED 0.58
Compound (SMILES): CCN(CC1=NCCN1)c1ccc(C)cc1
InChIKey: WXBXVWMCJVOVEK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 217.32, ALogP 1.82, HBA 3, HBD 1, PSA 27.63, QED 0.83
Compound (SMILES): Cc1ccc(N(CC2=NCCN2)C2CCCCC2)cc1
InChIKey: CVOPKMOKCNOSBQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor from calf cerebral cortex, using [3H]clonidine as the radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 271.41, ALogP 3.14, HBA 3, HBD 1, PSA 27.63, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-UNHORJANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc3c(c2)CCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
InChIKey: HVDDUZNHFFRGEM-RKEQJQHUSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes Endothelin A receptor
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 472.52, ALogP 4.6, HBA 7, HBD 1, PSA 98.61, QED 0.31
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: LKIHSHORFRAFNJ-QTXBERLJSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity for human Endothelin A receptor expressed in LtK- cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 416.43, ALogP 4.39, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): CC(C)CC(CP(=O)(O)C(C)N)C(=O)O
InChIKey: QHFRXGNHXDUSDR-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HMD9
Assay: Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 237.24, ALogP 1.31, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)NCCCCCCNS(=O)(=O)c2cccc3ccccc23)cc1
InChIKey: MTFRZEUHDFBVAQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human Neuropeptide Y receptor type 5 in COS-7 cell membranes
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 607.8, ALogP 4.69, HBA 5, HBD 3, PSA 121.44, QED 0.17
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C[C@@H](Cc1ccccc1)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C)C(C)C)C(C)C
InChIKey: NICZOWKVVXJBGY-VTPGPZMHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 749.99, ALogP 3.5, HBA 7, HBD 6, PSA 182.8, QED 0.11
Compound (SMILES): c1ccc2c(NCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: CIRIMMHDXBKVBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) of fetal bovine serum (FBS)
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 467.68, ALogP 7.53, HBA 4, HBD 1, PSA 37.81, QED 0.23
Compound (SMILES): CCCCc1nc2ccc(C(=O)O)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEUQXHJIQUQRPL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 9015.71 nM (pChEMBL 5.039999961853027)
Descriptors: MW 452.52, ALogP 4.97, HBA 6, HBD 2, PSA 109.58, QED 0.34
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3ccccc3F)c3nc(C(C)(C)C)c(CNCC4CCCC4)n3c2=O)c1
InChIKey: ULAJWNHHPQVBMX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human gonadotropin-releasing hormone receptor
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 530.69, ALogP 6.24, HBA 6, HBD 1, PSA 60.56, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)OC2)cc1
InChIKey: ZRCURVJXQGLLOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as using arachidonic acid as substrate preincubated for 5 mins prior to substrate addition measured after 2 hrs by enzyme immunoassay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 332.35, ALogP 2.7, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): O=C(O)CCNC(=O)c1cc2n(n1)CCCN(CCC1CCNCC1)C2=O
InChIKey: UBPVQXLZQALJTK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.45, ALogP 0.32, HBA 6, HBD 3, PSA 116.56, QED 0.63