lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccc(O)c1
InChIKey: WPGYOKXMAPXGPW-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2ccncc2)(C2CC2)N1
InChIKey: SIBNNEGLGGVEQO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 323.78, ALogP 3.53, HBA 2, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2ccccn2)(C2CC2)N1
InChIKey: VQWNFBGVGJSEIS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 323.78, ALogP 3.53, HBA 2, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(C#Cc2cccnc2)(C2CC2)N1
InChIKey: DXQDLUHFSIHLID-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Ability to inhibit HIV-1 Reverse Transcriptase (RT) using an rC-dG template/primer
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.78, ALogP 3.53, HBA 2, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): COc1cc(Cl)ccc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIKey: KYYYGMCGDBPAIF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of (Phe-3,4,5-H) Vasopressin from V1a receptor from rat liver membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 471.94, ALogP 5.61, HBA 4, HBD 1, PSA 63.57, QED 0.42
Compound (SMILES): COC(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: MJHIYHMPOJDFSJ-GPXNEJASSA-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 493.6, ALogP 4.41, HBA 6, HBD 3, PSA 113.54, QED 0.36
Compound (SMILES): CCCCCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: VADZKAJAILWNSI-RCCFBDPRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.49, ALogP 2.76, HBA 4, HBD 3, PSA 101.65, QED 0.47
Compound (SMILES): CCCCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QYNCJYWGTMZSNV-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.46, ALogP 2.37, HBA 4, HBD 3, PSA 101.65, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: OBUBIWBERRXLMA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.52, ALogP 4.27, HBA 4, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)NCCCOc2cccc(CN3CCCCC3)c2)cc1
InChIKey: GVKBODHQLMQIMM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.52, ALogP 4.27, HBA 4, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)NCc1ccccc1
InChIKey: HUGKHPJQZCZZLW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.52, ALogP 3.94, HBA 3, HBD 2, PSA 53.6, QED 0.65
Compound (SMILES): CCCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QPGLIZFPRZQICS-ARFHVFGLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A neuraminidase from influenza A/PR/8/34 (H1N1).
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 326.44, ALogP 1.98, HBA 4, HBD 3, PSA 101.65, QED 0.53
Compound (SMILES): c1ccc(CCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIKey: ZKRPGPXPNMTYOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 1)
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 352.48, ALogP 3.6, HBA 4, HBD 0, PSA 24.94, QED 0.74
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1
InChIKey: DCRIZPCIYLJCDA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1cccc(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: SZCIRFNJPTVWPC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 68.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): COc1ccccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: DGGYLBYPEWHPKL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)Nc1cccc([N+](=O)[O-])c1
InChIKey: NCHFMUPYWCKMIZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.49, ALogP 4.17, HBA 5, HBD 2, PSA 96.74, QED 0.37
Compound (SMILES): O=C(NCCCOc1cccc(CN2CCCCC2)c1)NC1CC1
InChIKey: YAWMZMAKYMOTSW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 331.46, ALogP 2.9, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): CCCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: MDMJQHWOYDAGNN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 333.48, ALogP 3.15, HBA 3, HBD 2, PSA 53.6, QED 0.68
Compound (SMILES): CC(C)NC(=O)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: MGZIWRVMBIZRMM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria.
Measurement: Kd = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 333.48, ALogP 3.15, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): CCN(CC)CCNS(=O)(=O)c1ccc(Br)cc1
InChIKey: JIQRHCKFWQNGHD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 335.27, ALogP 2.07, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=S(=O)(NCCN1CCCC1)c1ccc(I)cc1
InChIKey: BHBINLGLGSKTJE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition Constant for 4-[125I]-IPBS binding to sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 380.25, ALogP 1.67, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=S(=O)(NCCN1CCCCC1)c1ccc(Br)cc1
InChIKey: ZEXDHJCIYGFRAK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 347.28, ALogP 2.21, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc(C(=O)C2CCCC2)c[nH]1
InChIKey: HTGAWEHIMBRWSZ-PBWSGDRGSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 531.7, ALogP 6, HBA 5, HBD 3, PSA 104.31, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(O)C(F)(F)F
InChIKey: HGBAVIVHBWEDQA-VKKYLHOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 585.71, ALogP 5.03, HBA 5, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(CC1CCCCC1)C(=O)C(F)(F)F
InChIKey: NRSNVZFGGSLOQS-VYCPFJESSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 583.69, ALogP 5.24, HBA 5, HBD 3, PSA 113.6, QED 0.31
Compound (SMILES): O=S(=O)(NCCN1CCCC1)c1ccc(Br)cc1
InChIKey: DIYRIYJMMLUTQP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 6.65 nM (pChEMBL 8.180000305175781)
Descriptors: MW 333.25, ALogP 1.82, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: AUBOGZYAGLUUGF-NNUKFRKNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.51, ALogP 3.47, HBA 5, HBD 2, PSA 71.09, QED 0.8
Compound (SMILES): O=C(NCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: GTEYGWXMYSXCRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 1)
Measurement: EC50 = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 385.44, ALogP 2.15, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KVDBGDCILMZLFK-FVTGJFDSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1432.79
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OXGUCUVFOIWWQJ-HQBVPOQASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 kinase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: YZLUMOPBLNSSPR-WIXBZOCESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 587.76, ALogP 4.24, HBA 7, HBD 3, PSA 139.9, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(C)O
InChIKey: WXQLTDBOJUYGAD-LOHAYCMXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory potency against human kidney renin.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 531.74, ALogP 4.49, HBA 5, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): CC(C)N1CCN(CC(=O)N[C@H]2CC[C@H](CNc3nc4c(s3)CCCc3ccc(F)cc3-4)CC2)CC1
InChIKey: NJYRHEKIYBGUJS-JKIUYZKVSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 513.73, ALogP 4.55, HBA 6, HBD 2, PSA 60.5, QED 0.57
Compound (SMILES): N#Cc1ccc(CCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)C2)cc1
InChIKey: CUOGJNWOVCPXJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was evaluated for the ability to displace [3H]- 8-OH -DPAT from 5-hydroxytryptamine 1A receptor ( striata of male wistar rats)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 377.53, ALogP 3.51, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): O=C(NC[C@@H]1CCCN1CCc1ccccc1)C1CCCCC1
InChIKey: LJIIUDVZDYITID-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat striata 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 314.47, ALogP 3.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(CCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccccc1
InChIKey: SBYDNCUVUQOIOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Potency against human 5-hydroxytryptamine 1A receptor expressed in CHO cells (experiment 1)
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 366.46, ALogP 3.24, HBA 5, HBD 0, PSA 42.01, QED 0.73
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2Cc1ccco1
InChIKey: ICHXZERPLTYYPM-MJXNMMHHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]bremazocine from opioid receptor kappa of guinea pig membrane.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 297.4, ALogP 3.71, HBA 3, HBD 1, PSA 36.61, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nc(C(=O)c2ccccc2)c[nH]1
InChIKey: VNPGXRBASQPPON-XQFUHLNNSA-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 539.68, ALogP 5.85, HBA 5, HBD 3, PSA 104.31, QED 0.21
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)n1
InChIKey: WYCRAEHADWCWDX-PBWSGDRGSA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 533.71, ALogP 6.24, HBA 5, HBD 3, PSA 104.31, QED 0.23
Compound (SMILES): N=C(NCc1ccccc1)NCc1ccccc1
InChIKey: VEGSEUJMFASKPM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 239.32, ALogP 2.5, HBA 1, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc(/N=N/c4ccccc4)cc3)[C@@H]1C2
InChIKey: ZHCHETZUAKVCKK-QOTGUNIOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.67, ALogP 6.63, HBA 5, HBD 2, PSA 108.19, QED 0.2
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1
InChIKey: DBPNBHOCUSFGKI-KAMYIIQDSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.27, ALogP 3.03, HBA 3, HBD 0, PSA 38.66, QED 0.61
Compound (SMILES): O=C(CCN1CCCCC1)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: WPNIXYNRGLWNIC-XYWHTSSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 484.69, ALogP 5.4, HBA 5, HBD 2, PSA 57.26, QED 0.55
Compound (SMILES): O=C(CN1CCCCC1)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: KDJHQADXCKAFQB-XGAFWQRZSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470.66, ALogP 5.01, HBA 5, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: TYTOUOOURDWFEM-XIJSCUBXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 637.72, ALogP 5.36, HBA 6, HBD 3, PSA 122.83, QED 0.2
Compound (SMILES): O=C(NC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1)C1CCCCC1)OCc1ccccc1
InChIKey: QSTPUYOLKSXAIW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 711.81, ALogP 6.69, HBA 6, HBD 3, PSA 122.83, QED 0.11
Compound (SMILES): O=C(NC(C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1)C1CCCC1)OCc1ccccc1
InChIKey: FTHFJGFKNXVAMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 697.78, ALogP 6.3, HBA 6, HBD 3, PSA 122.83, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N1CCc2ccccc2C1
InChIKey: LYZMGGCIRDNOAD-HTIIIDOHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 697.78, ALogP 6.03, HBA 6, HBD 2, PSA 114.04, QED 0.16
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCC2CCCCC2)CCC314
InChIKey: ZCPJXWILZUQAFH-NAHIKVKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its ability to displace [3H]DAMGO in C6 glioma cells expressing the cloned Opioid receptor mu 1
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 470.61, ALogP 5.13, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)c1nccs1
InChIKey: PVPPHFPSWBSHQG-VJBWXMMDSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.62, ALogP 5.36, HBA 5, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(CC1CC1)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: LTGGNLMNYZWFQA-RUCARUNLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.59, ALogP 5.32, HBA 4, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC/N=C(/N)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JXBVHXCJLPXFAO-PXTMTJACSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1389.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC/N=C(/N)NC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JXBVHXCJLPXFAO-SAIGEHQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1389.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUPKCEIYQPWSIT-CDKNDKCCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1451.79
Compound (SMILES): CCN(Cc1ccccc1)C(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: RRTCBRFBJZVLMM-HTIIIDOHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 699.8, ALogP 6.5, HBA 6, HBD 2, PSA 114.04, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)N(C)Cc1ccccc1
InChIKey: CIGKLJDIMXPQJJ-DNKZHYAASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 685.77, ALogP 6.11, HBA 6, HBD 2, PSA 114.04, QED 0.14
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: CYSYZCDFIUAADW-OBOZPERJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 691.8, ALogP 4.96, HBA 6, HBD 3, PSA 130.67, QED 0.13
Compound (SMILES): C=C(C)c1ccc2ccn(CCN3CCCN(C)CC3)c2c1
InChIKey: QGVPOPICVQQTLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 297.45, ALogP 3.31, HBA 3, HBD 0, PSA 11.41, QED 0.86
Compound (SMILES): CC(C)c1ccc2ccn(CCN3CCCN(C)CC3)c2c1
InChIKey: FAIAXAHKLOHHCA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor on HEK293 cells using radioligand [3H]LSD
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 299.46, ALogP 3.4, HBA 3, HBD 0, PSA 11.41, QED 0.86
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2
InChIKey: VLZBULDOJODFQV-OTIHXWACSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.66, ALogP 5.88, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: XBEHJGFFEAVDFC-SAZUREKKSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 403.52, ALogP 4.76, HBA 5, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CN(C)CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: KQESXQBLARZWDC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.57, ALogP 3.65, HBA 5, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): CN(C)CC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: STBXMYALNUEACD-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 430.59, ALogP 4.09, HBA 5, HBD 2, PSA 57.26, QED 0.72
Compound (SMILES): CCOCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(C)cc2-3)CC1
InChIKey: NIFVCKUGKKGEQN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.56, ALogP 3.74, HBA 6, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)Cc3ccoc3)[C@@H]1C2
InChIKey: BLQALASUVZIUBI-JBZQRQEZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 373.49, ALogP 4.19, HBA 3, HBD 2, PSA 79.54, QED 0.5
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(=O)N(C)C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: IOEIAMSCKSOESU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 632.74, ALogP 5.69, HBA 8, HBD 2, PSA 136.04, QED 0.25
Compound (SMILES): Cc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
InChIKey: KDXMWIZHCFDNIO-OIBXWCBGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human stromelysin-3 (MMP-3)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.58, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CN(CCN1CCCCCC1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: JRAYBSNGZOESOJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma-1 receptor in guinea pig brain membranes
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 375.33, ALogP 2.95, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Nc2ccccc2)cc1
InChIKey: IGTJPHWZFBUZCI-KPALQMBUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 468.62, ALogP 5.32, HBA 4, HBD 3, PSA 95.5, QED 0.31
Compound (SMILES): CCc1cnc([C@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)s1
InChIKey: BMTYUQASEHNVDJ-VJTSUQJLSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 480.67, ALogP 5.92, HBA 5, HBD 2, PSA 71.45, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: GOARTMZJDDGOMQ-YZHPGCENSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 467.63, ALogP 5.17, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccccc1-c1ccccc1
InChIKey: BCLHVIXHPNNBKL-ZYPSWUJOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 453.6, ALogP 5.25, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1cccc(-c2ccccc2)c1
InChIKey: RRAGDQHRXDNMBM-QIXBOIAMSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.6, ALogP 5.25, HBA 3, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NS(=O)(=O)c3ccc4oc5ccccc5c4c3)[C@@H]1C2
InChIKey: QDVZOVQVLGNECE-PBKCRPDDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.64, ALogP 6.12, HBA 4, HBD 2, PSA 96.61, QED 0.28
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(NS(C)(=O)=O)cc34)[C@@H]1C2
InChIKey: JWNVBKCNMZXNOF-NWGYZYEYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 518.7, ALogP 5.25, HBA 5, HBD 3, PSA 112.57, QED 0.29
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4cc(O)ccc34)[C@@H]1C2
InChIKey: XBMHFWWINKBETI-UWUPLFKFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2
InChIKey: ZXBHFWFKSIYJEK-UWUPLFKFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: JVNJZVOBIKGMCU-HBUMZDKSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.53, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.51
Compound (SMILES): CCCCNc1nc2ccccc2c(=O)o1
InChIKey: KXPTVFDCJCOCOZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase was determined
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 218.26, ALogP 2.4, HBA 4, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): O=C(N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1)c1cccs1
InChIKey: CDBHDYPAWUQPHP-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 455.62, ALogP 5.9, HBA 5, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): CC1(C)[C@H]2C[C@H](CC(=O)CCCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: WXBHDVMBJLAGRA-WXSAJPJJSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.53, ALogP 4.13, HBA 4, HBD 2, PSA 83.47, QED 0.62
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCc3nnn[nH]3)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: SZEZNMXFSUUPSO-HBUMZDKSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Concentration required to inhibit the PGD-2 evoked cAMP formation in human platelets
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.56, ALogP 4.01, HBA 5, HBD 2, PSA 83.56, QED 0.52
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccccc3)[C@@H]1C2
InChIKey: MIWWWWRKAQVMDU-YKEBRPLOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of [3H]PGD-2 specific binding to Prostaglandin D2 receptor from human platelet membranes
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 369.51, ALogP 4.67, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): O=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(Cl)cc2-3)CC1
InChIKey: WSZKYTOWINCRAY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.09, ALogP 5.09, HBA 5, HBD 1, PSA 48.47, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SUPKCEIYQPWSIT-XNKRCNKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of binding [3H]U-69539 at Opioid receptor kappa 1 of guinea pig brain membrane (GPB) homogenates.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 1451.79
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)N1CCc2ccccc2C1
InChIKey: ZDQOXACMPIJOIC-CPRJBALCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 591.66, ALogP 4.45, HBA 5, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: OYWGIPRKDZQVLO-DNKZHYAASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inactivation of purified HIV-1 protease in vitro
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 685.77, ALogP 6.15, HBA 6, HBD 3, PSA 122.83, QED 0.11
Compound (SMILES): CN1CCN(CC(=O)N2CCC(CNc3nc4c(s3)CCCc3ccc(F)cc3-4)CC2)CC1
InChIKey: QEKCNNRZSUUYRN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 471.65, ALogP 3.34, HBA 6, HBD 1, PSA 51.71, QED 0.73
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2cccc3ccccc23)C(=O)O)cc1
InChIKey: PECKPZOVWLMFRH-JTHBVZDNSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.63, ALogP 4.74, HBA 4, HBD 3, PSA 66.4, QED 0.39
Compound (SMILES): CCOc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: FNZRNRPNWVXECL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 296.3, ALogP 3.94, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CSc1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: SJPBJQYASJSDFQ-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 541.18, ALogP 6.27, HBA 4, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CC(=O)NCCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: RMTMSYZHBIXLDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 352.37, ALogP 3.09, HBA 3, HBD 4, PSA 86.02, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1
InChIKey: RKZXGAFJQCLNHV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 357.42, ALogP 1.53, HBA 8, HBD 2, PSA 127.44, QED 0.62
Compound (SMILES): CCCN(C)CC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: NCBJURHLGULNPS-IRJFHVNHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.65, ALogP 4.87, HBA 5, HBD 2, PSA 57.26, QED 0.59
Compound (SMILES): CC1(C)[C@H]2C[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIKey: FGTIZCIMMGVKNA-LGOKGUEOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 445.6, ALogP 6.34, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): COc1cscc1C(=O)N[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: KQHRGRQPHPSRLL-GWMWHFNASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.56, ALogP 4.74, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): Cc1c(CNc2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: HXPWAEYYJWNMHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii(pc)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.33, ALogP 2.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Cc1sccc1C(=O)N[C@@H]1[C@@H](C/C=C/CCCC(=O)O)C[C@H]2C[C@@H]1C2(C)C
InChIKey: DPYUMQDRZQPZPU-YUXLXIGYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 389.56, ALogP 5.04, HBA 3, HBD 2, PSA 66.4, QED 0.48
Compound (SMILES): O=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccccc2-3)CC1
InChIKey: IDDDFRDNYHWRHG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.64, ALogP 4.44, HBA 5, HBD 1, PSA 48.47, QED 0.75
Compound (SMILES): CN(C)CCCC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: JDZJVBOHVFXGJQ-IRJFHVNHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 458.65, ALogP 4.87, HBA 5, HBD 2, PSA 57.26, QED 0.59
Compound (SMILES): O=C(CN1CCOCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: YWYJUBVYMHXSOH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.6, ALogP 3.42, HBA 6, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): CC1(C)[C@H]2C[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIKey: KYJURYUFKJKHRP-GEXSXJSESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.66, ALogP 5.88, HBA 3, HBD 2, PSA 83.47, QED 0.33
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1N2C
InChIKey: TZMXVDVMFMQZDG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.36, ALogP 1.96, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CN(CCc1ccccc1)Cc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: ZICURJLMVIGHCT-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 4.94, HBA 7, HBD 0, PSA 68.44, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: WSWHKZOCSWPBMT-LQMBXIJHSA-N
Target: Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCQ9
Assay: Inhibitory concentration for MAGI-3 PDZ2 domain
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 788.9, ALogP -1.55, HBA 10, HBD 11, PSA 311.24, QED 0.06
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C)cccc1C2=O
InChIKey: TZBSFNIORSDWDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.35, ALogP 1.73, HBA 4, HBD 1, PSA 80.31, QED 0.74
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIKey: LHLRDEOTXZHYBP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.44, ALogP 3.4, HBA 8, HBD 3, PSA 142.22, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)[S+]([O-])CC(=O)N2
InChIKey: HSGPHUGJSYETGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 266.32, ALogP -0.54, HBA 5, HBD 2, PSA 112.32, QED 0.66
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: DYIOEQMDXBIELN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.38, ALogP 2.38, HBA 7, HBD 2, PSA 124.2, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccccc2)c(N)c1
InChIKey: QGDDCYRVMFKJMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.45, ALogP 3.09, HBA 6, HBD 3, PSA 107.08, QED 0.61
Compound (SMILES): CC1(C)[C@H]2C[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)[C@@H](C/C=C\CCCC(=O)O)[C@@H]1C2
InChIKey: FGTIZCIMMGVKNA-QPWWJFLISA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 445.6, ALogP 6.34, HBA 2, HBD 2, PSA 66.4, QED 0.35
Compound (SMILES): CCCCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: NBFHISOWVILQNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.32, ALogP 2.02, HBA 3, HBD 0, PSA 54.45, QED 0.77