lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCOc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: JYBKTIAMEKFBCH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.48, ALogP 3.32, HBA 6, HBD 1, PSA 81.91, QED 0.6
Compound (SMILES): CC(C)COc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: AITUJCIJLSDPOL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 370.45, ALogP 2.78, HBA 6, HBD 1, PSA 81.91, QED 0.72
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3Br)[nH]c2=O)s1
InChIKey: WWVGFAAOBKVGDQ-LSQIQBGYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 478.44, ALogP 2.2, HBA 5, HBD 2, PSA 68.96, QED 0.53
Compound (SMILES): CN(C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3cccc(Cl)c3)[nH]c2=O)s1
InChIKey: QANNGEWJRYOEGP-LSQIQBGYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 433.99, ALogP 2.09, HBA 5, HBD 2, PSA 68.96, QED 0.58
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ncccc2-c2nn[nH]n2)cc1
InChIKey: FNZWHLOBAMJQLV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 410.49, ALogP 3.9, HBA 7, HBD 1, PSA 98.06, QED 0.47
Compound (SMILES): O[C@@H]1CCN(Cc2ccccc2I)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: XINFNSXRSZWCFG-DHIUTWEWSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.147 nM (pChEMBL 9.829999923706055)
Descriptors: MW 476.4, ALogP 4.11, HBA 3, HBD 1, PSA 26.71, QED 0.67
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(CCc3ccccc32)CC1
InChIKey: SFYGCLVHZQJRQJ-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 333.47, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC2(C=Cc3ccccc32)CC1
InChIKey: QAWALLZHCJCRFW-FGZHOGPDSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: In vitro binding affinity to vesamicol receptor using [3H]vesamicol.
Measurement: Ki = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 331.46, ALogP 3.58, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCN(CC)CC.Cc1cn(CCCn2cc(CC(=O)NCCCC(=O)NCC(=O)NCCCCCCOP(=O)(O)Oc3ccccc3Cl)c3ccccc32)c2ccccc12
InChIKey: KDZGQAHCODGQNB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 778.29, ALogP 7.08, HBA 8, HBD 4, PSA 152.92, QED 0.04
Compound (SMILES): CCN(CC)CC.O=C(Cc1c[nH]c2ccccc12)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl
InChIKey: NVOQUXMHNSPUJU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 549.05, ALogP 7.58, HBA 4, HBD 3, PSA 100.65, QED 0.11
Compound (SMILES): CCN(CC)CC.O=C(N[C@H](Cc1ccccc1)C(=O)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1Cl)OCc1ccccc1
InChIKey: JQAOCZQNRYIDDZ-RYWNGCACSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against telomerase extracted from HCT 116 cell lines
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 673.19, ALogP 8.39, HBA 6, HBD 3, PSA 123.19, QED 0.07
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)c1ccc3ccccc3c1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: WWIMZENQUQRJPI-ZKCYSUMQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human enzyme Coagulation factor X
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 594.69, ALogP 1.27, HBA 7, HBD 5, PSA 178.15, QED 0.2
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)CCc1ccccc1
InChIKey: MEZUDDJEDAEEOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 564.63, ALogP 5.07, HBA 5, HBD 2, PSA 101.57, QED 0.27
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccc(Cl)cc1)CC(=O)NO)C(=O)NCCCN1CCOCC1
InChIKey: REPZHAUIJREHGP-HYBUGGRVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 555.12, ALogP 2.77, HBA 7, HBD 4, PSA 129.23, QED 0.15
Compound (SMILES): CN1CCN(C2=Nc3ccc(Cl)cc3Nc3nn(C)cc32)CC1
InChIKey: UUAXKAADUPQBHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.82, ALogP 2.46, HBA 6, HBD 1, PSA 48.69, QED 0.81
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCCCC1
InChIKey: ZZCOFDUTPGOQFG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.97, ALogP 5.86, HBA 6, HBD 1, PSA 73.58, QED 0.5
Compound (SMILES): CC(C)CCC1(C(=O)Nc2cc(C(F)(F)F)ccc2SC(=O)C(C)(C)C)CCCCC1
InChIKey: ZSWAVFZBRNIUBU-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.6, ALogP 7.7, HBA 3, HBD 1, PSA 46.17, QED 0.45
Compound (SMILES): O=C(O)CCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1
InChIKey: VCAKFSIGIZYNLP-SGAFJUGLSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity of compound against Plasminogen activator inhibitor-1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 406.44, ALogP 1.35, HBA 4, HBD 3, PSA 112.25, QED 0.49
Compound (SMILES): O=C(Nc1ccccn1)c1cccc(CN2C(=O)N(c3cccc([N+](=O)[O-])c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: GGABOCICEXDWLA-IHIHPJAWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 657.73, ALogP 5.63, HBA 7, HBD 3, PSA 149.14, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(CN3C(=O)N(c4cccc(N)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)c2)nc1
InChIKey: HPJIIOAWLFOWEM-BIOQCECJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 641.77, ALogP 5.61, HBA 6, HBD 4, PSA 132.02, QED 0.15
Compound (SMILES): COCCOCCN1C(=O)N(CCOCCOC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: WVMJDVBZEXLMQM-VIJSPRBVSA-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 530.66, ALogP 1.99, HBA 7, HBD 2, PSA 100.93, QED 0.32
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: RQQSHNHZXQEALC-HUYCAUCESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1037.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: AHPJHINJSVAOQZ-BITIFUIXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 993.18, ALogP -4.78, HBA 14, HBD 12, PSA 417.68, QED 0.03
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSC2(CCCCC2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: UTJQBVZALNERNH-NGTAMTFRSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig myometrium membrane
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1111.32
Compound (SMILES): CCCCOc1ccccc1-c1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1
InChIKey: CZUMQLZGEJZNQC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 370.45, ALogP 2.93, HBA 6, HBD 1, PSA 81.91, QED 0.65
Compound (SMILES): CCCCc1ncc2n1C(c1ccc(-c3ccccc3-c3nn[nH]n3)cc1)CC=C2
InChIKey: ZTIFAZQCHPALCU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125-I]-labeled angiotensin II from Angiotensin II receptor, type 1 of rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.5, ALogP 5.08, HBA 5, HBD 1, PSA 72.28, QED 0.49
Compound (SMILES): C[Si](C)(C)CC(NC(=O)OCc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: ASOGAPFWVCBKBL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.57
Compound (SMILES): O=C(Nc1cnccn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4cnccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: JIICMIOQFYIENG-JFDQHVTASA-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 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 748.84, ALogP 5.15, HBA 9, HBD 4, PSA 173.77, QED 0.13
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ccc(C(F)(F)F)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: HPZHVLWFMURXBI-VNXDFUDDSA-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 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 882.86, ALogP 8.4, HBA 7, HBD 4, PSA 147.99, QED 0.09
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)ccc3ccccc23)cc1
InChIKey: RINNNBLMNUIQHK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.53, ALogP 6.18, HBA 4, HBD 1, PSA 68.01, QED 0.36
Compound (SMILES): CN1CCN(C2=Nc3cc(C(=O)c4ccccc4)ccc3Nc3nn(C)cc32)CC1
InChIKey: OMOZQLYRYVWXEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.49, ALogP 3.03, HBA 7, HBD 1, PSA 65.76, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NC(C[Si](C)(C)C)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: DOUQHHUDEOWPSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.55
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
InChIKey: FUBVWMNBEHXPSU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG 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 427.53, ALogP 4.11, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccs2)nn1CC1CCC(C(=O)O)CC1
InChIKey: KSIHPRUDZJTSSQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 502.98, ALogP 5.17, HBA 7, HBD 2, PSA 110.88, QED 0.46
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccsc2)nn1CC1CCCCC1
InChIKey: MBXKGFDVGRYHPD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.97, ALogP 5.86, HBA 6, HBD 1, PSA 73.58, QED 0.5
Compound (SMILES): Cc1cc(Nc2nc3ccc(C(=O)Nc4c(C)cccc4Cl)cc3s2)nc(NCC2CCCO2)n1
InChIKey: QONHZAOUSLDLOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 509.04, ALogP 5.94, HBA 8, HBD 3, PSA 101.06, QED 0.28
Compound (SMILES): Cc1ccc(CN2C(=O)N(Cc3ccc(C)cc3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)cc1
InChIKey: VCEGGCOXLZWFIB-WZJLIZBTSA-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 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 534.7, ALogP 5.69, HBA 3, HBD 2, PSA 64.01, QED 0.31
Compound (SMILES): Cc1cccc(CN2C(=O)N(Cc3cccc(C)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: FHWFGNNPLKNFPL-WZJLIZBTSA-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 534.7, ALogP 5.69, HBA 3, HBD 2, PSA 64.01, QED 0.31
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)NCCc1ccccc1)CC(=O)NO
InChIKey: WSGLDBYEABEDRD-YADHBBJMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 482.58, ALogP 1.5, HBA 5, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCO)CC(=O)NO
InChIKey: URNQLXVLIBILTE-CABCVRRESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.43, ALogP 0.13, HBA 5, HBD 5, PSA 127.76, QED 0.22
Compound (SMILES): Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(Cc2ccccc2)CC1
InChIKey: UQXLCQQSDUCPFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.47, ALogP 3.51, HBA 6, HBD 1, PSA 48.69, QED 0.73
Compound (SMILES): COc1ccc2c(c1)CC[C@H](NS(=O)(=O)CC1CCCCC1)C(=O)N2CC(=O)N[C@H]1CCCN(C(=N)N)C1O.O=C(O)C(F)(F)F
InChIKey: ANQYNAQJOLRLIT-JKWHCSCVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human enzyme Coagulation factor X
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 564.71, ALogP 0.64, HBA 7, HBD 5, PSA 178.15, QED 0.23
Compound (SMILES): Cn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(CC2CC2)CC1
InChIKey: ZEBMXWFZKAPFND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.43, ALogP 2.72, HBA 6, HBD 1, PSA 48.69, QED 0.9
Compound (SMILES): CN1CCN(C2=Nc3cc(S(C)(=O)=O)ccc3Nc3nn(C)cc32)CC1
InChIKey: DLKZVJLBWAZZQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D2 from striatum of the rat brain
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 1.21, HBA 8, HBD 1, PSA 82.83, QED 0.81
Compound (SMILES): Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2
InChIKey: CELYMPNBUOGKMD-NHCUHLMSSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric organ synaptic vesicles
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 322.45, ALogP 2.98, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): COc1ccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c(OCC(=O)O)c1
InChIKey: GDUWPEWMOIVHCU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 550.95, ALogP 4.74, HBA 8, HBD 2, PSA 129.34, QED 0.29
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(O)nc3ccccc23)cc1
InChIKey: ZINGCCDYGREWQV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.54, ALogP 5.67, HBA 6, HBD 2, PSA 101.13, QED 0.33
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(C)nc3ccccc23)cc1
InChIKey: YBVMIUSZGJGLEL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 464.57, ALogP 6.27, HBA 5, HBD 1, PSA 80.9, QED 0.32
Compound (SMILES): C[Si](C)(C)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GUAPIQMFJVJETJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 462.57
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1)OCc1ccccc1
InChIKey: DVZYXCFGZKASRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibitory activity against the recombinant HIV-1 protease
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 466.48, ALogP 4.04, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
InChIKey: IPOBOOXFSRWSHL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG K channel
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.36, ALogP 2.99, HBA 2, HBD 1, PSA 24.39, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCO)CC(=O)NO
InChIKey: HCELOWJRPJWTPO-CVEARBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.46, ALogP 0.52, HBA 5, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NJCZWMGWYONMBK-DTQZHFBISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 805.93, ALogP 1.55, HBA 8, HBD 9, PSA 264.99, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PBVZCMVAAPBADM-LXXNTRSASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against ET A receptor from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 863.03, ALogP 1.66, HBA 9, HBD 10, PSA 291.01, QED 0.05
Compound (SMILES): CCCCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21
InChIKey: JYNJCYRMTVRPMA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 532.67, ALogP 2.01, HBA 9, HBD 1, PSA 122.53, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1-c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)NS(=O)(=O)c1cccs1
InChIKey: IHDDFUGREPFYGD-XNTDXEJSSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 559.11, ALogP 7.22, HBA 5, HBD 1, PSA 76.13, QED 0.22
Compound (SMILES): Cc1cccc(OCCCOc2ccc(-c3ccccc3CCC(=O)NS(=O)(=O)c3cccs3)cc2)c1
InChIKey: MBDRVYQWSDVANF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity at human Prostanoid EP1 receptor.
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 535.69, ALogP 6.01, HBA 6, HBD 1, PSA 81.7, QED 0.22
Compound (SMILES): CCCNC(=O)CCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC
InChIKey: JNFMXXAZBVSNRC-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 420.51, ALogP 0.67, HBA 5, HBD 5, PSA 136.63, QED 0.24
Compound (SMILES): COc1ccc(-c2nn(CC3CCCCC3)c(C(=O)O)c2Cc2cc3c(cc2Cl)OCO3)cc1
InChIKey: RMWPSJXRIZVXFS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 482.96, ALogP 5.81, HBA 6, HBD 1, PSA 82.81, QED 0.46
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2cccnc2)nn1CC1CCCCC1
InChIKey: TVAKORWNEAPJFV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 453.93, ALogP 5.2, HBA 6, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): O=C(O)c1c(Cc2cc3c(cc2Cl)OCO3)c(-c2ccccn2)nn1CC1CCCCC1
InChIKey: MDXRTAJOTSWYIC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity to endothelin A receptor in rat heart ventricles
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 453.93, ALogP 5.2, HBA 6, HBD 1, PSA 86.47, QED 0.55
Compound (SMILES): C1=C(c2ccccc2)CC[C@H](CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: WKRNNVUISXJKDT-MEMLXQNLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.56, ALogP 5.05, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)c(Cl)nc3ccccc23)cc1
InChIKey: CPPCOUAVKSXREI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 484.99, ALogP 6.62, HBA 5, HBD 1, PSA 80.9, QED 0.27
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC(=O)O)CC(=O)NO
InChIKey: NBDGYUOAVSOSOD-KGLIPLIRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory potency against human fibroblast collagenase, MMP-1
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 379.41, ALogP 0.23, HBA 5, HBD 5, PSA 144.83, QED 0.27
Compound (SMILES): CCOC(=O)c1sc(SCc2ccccc2)c2c1CCCC2=O
InChIKey: HHGLCIVVJISXCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity for HA-tagged mutant human Adenosine A2A receptor (V84L), using [3H]CGS-21680 as radioligand expressed in COS-7 cells
Measurement: Ki = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 346.47, ALogP 4.74, HBA 5, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)Sc1ccc(F)cc1NC(=O)C1(C)CCCCC1
InChIKey: SGCROIGAFBMFJO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: In vitro inhibition of CETP activity was assessed by measuring the rate of [3H]- cholesteryl ester transfer from HDL to apoprotein B-containing lipoproteins in human plasma
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 351.49, ALogP 5.4, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): COc1cc(OC)cc(N2C(=O)N(Cc3cccc(C(=O)Nc4ccccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: KCFFFABFDHZEJC-PASMDFPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 672.78, ALogP 5.74, HBA 7, HBD 3, PSA 124.46, QED 0.16
Compound (SMILES): COc1cc(OC)cc(N2C(=O)N(Cc3cccc(C(=O)Nc4cccc(C)n4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: REGSUSUQOZCOPY-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 686.81, ALogP 6.05, HBA 7, HBD 3, PSA 124.46, QED 0.15
Compound (SMILES): CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21
InChIKey: QIALRBLEEWJACW-INIZCTEOSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 296.33, ALogP 3.06, HBA 3, HBD 1, PSA 72.63, QED 0.82
Compound (SMILES): CCOCCN1C(=O)N(CCOCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: MPOLZPRZMBTQLP-XPGKHFPBSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.61, ALogP 2.74, HBA 5, HBD 2, PSA 82.47, QED 0.47
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCC(CCN2CCN(c3ccccn3)CC2)C1
InChIKey: BGGRCSFPGZVYNU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 386.54, ALogP 4.96, HBA 3, HBD 1, PSA 35.16, QED 0.67
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4ccncn4)sc3c2)c(C)c1
InChIKey: VXQHYHSSGLOALC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.48, ALogP 5.01, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(Nc4ncccn4)sc3c2)c(C)c1
InChIKey: YNBNHXSFJXNSQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human p56 Lck tyrosine kinase
Measurement: IC50 > 3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 389.48, ALogP 5.01, HBA 6, HBD 2, PSA 79.8, QED 0.51
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc2c(=O)n(C)c(=O)n(CC3CCCCC3)c2[nH]1
InChIKey: HOTVENGJKGJOSZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against human platelet Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.68, ALogP 2.01, HBA 9, HBD 1, PSA 122.53, QED 0.48
Compound (SMILES): C[N+](C)(CCCCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)[O-]
InChIKey: DUTNGMDPJWBUAI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat hepatic squalene synthase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 417.62, ALogP 4.86, HBA 3, HBD 0, PSA 57.2, QED 0.27
Compound (SMILES): C[N+](C)(CCCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)[O-]
InChIKey: XPCLHFQZYFKTAI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat hepatic squalene synthase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.59, ALogP 4.47, HBA 3, HBD 0, PSA 57.2, QED 0.3
Compound (SMILES): C[N+](C)(CCCCc1ccc(-c2ccccc2)cc1)CCCCS(=O)(=O)[O-]
InChIKey: ABDBADMXMBVQSM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against rat hepatic squalene synthase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.56, ALogP 4.08, HBA 3, HBD 0, PSA 57.2, QED 0.33
Compound (SMILES): COc1cc(OC)cc(N2C(=O)N(Cc3cccc(C(=O)Nc4ccc(C)cn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: PNXUOJMMBCPAOI-DDLQZHSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 686.81, ALogP 6.05, HBA 7, HBD 3, PSA 124.46, QED 0.15
Compound (SMILES): COc1cc(OC)cc(N2C(=O)N(Cc3cccc(C(=O)Nc4cnccn4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: YUPYAYNYVYJMKF-BIOQCECJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 2.511 nM (pChEMBL 8.600000381469727)
Descriptors: MW 673.77, ALogP 5.13, HBA 8, HBD 3, PSA 137.35, QED 0.18
Compound (SMILES): CCCCn1nc2n(c1=O)C(c1ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc1)CCC2CCC
InChIKey: MPYCVEWFGYJCIK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125-I]-labeled angiotensin II binding to AT1 receptor in rat uterine membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 699.9, ALogP 9.27, HBA 8, HBD 0, PSA 83.42, QED 0.12
Compound (SMILES): c1ccc(N2CCN(C[C@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: WYVYDCVFEZZZCK-BGYRXZFFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 374.53, ALogP 4.66, HBA 3, HBD 1, PSA 35.16, QED 0.72
Compound (SMILES): c1ccc(N2CCN(CC[C@H]3CC[C@@H](c4c[nH]c5ccccc54)CC3)CC2)nc1
InChIKey: WKRNNVUISXJKDT-OYRHEFFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity for dopamine receptor D2 on rat striatal membranes by [3H]spiperone displacement.
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 388.56, ALogP 5.05, HBA 3, HBD 1, PSA 35.16, QED 0.66
Compound (SMILES): O=C1C=C(O)C(=O)C(c2c[nH]c3cccc(Cl)c23)=C1O
InChIKey: RLWGVIKCZFZJLR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Eight point inhibitory concentration against Cell division cycle 25A was determined
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.67, ALogP 2.68, HBA 4, HBD 3, PSA 90.39, QED 0.7
Compound (SMILES): CCCCCCCN1C(=O)N(CCCCCCC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: FSHUUSFSAWCFAT-ZRTHHSRSSA-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 522.77, ALogP 6.61, HBA 3, HBD 2, PSA 64.01, QED 0.24
Compound (SMILES): CC(C)CN1C(=O)N(CC(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: FTNYZEKSGWZDIC-XPGKHFPBSA-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 438.61, ALogP 3.98, HBA 3, HBD 2, PSA 64.01, QED 0.66
Compound (SMILES): NC1=Nc2c(ccc(F)c2F)[C@H]2CCC[C@@H]12
InChIKey: CXBOTECYGADDIW-HTRCEHHLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.24, ALogP 2.85, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): NC1=Nc2c(F)cccc2[C@H]2CCC[C@@H]12
InChIKey: SUFZLMUEGUJHMD-VXNVDRBHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 204.25, ALogP 2.71, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)Nc2ccccc2)n(-c2ccccc2)n1
InChIKey: KJTYQAYFNWYLFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.34, ALogP 3.82, HBA 3, HBD 2, PSA 58.95, QED 0.77
Compound (SMILES): COc1ccc2c(c1)N=C(N)[C@@H]1CCC[C@H]21
InChIKey: QMFPTHVBZVFIAF-MWLCHTKSSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 216.28, ALogP 2.58, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): CCCCOc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)c(OCCCC)c1
InChIKey: YLUJPFVZUCEFOW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.02, ALogP 7.82, HBA 4, HBD 1, PSA 60.03, QED 0.22
Compound (SMILES): CCCOc1ccc(-c2[nH]c(-c3ccc(Cl)cc3)nc2-c2ccncc2)c(OCCC)c1
InChIKey: ZFXJKZPUDLCSGS-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.97, ALogP 7.04, HBA 4, HBD 1, PSA 60.03, QED 0.3
Compound (SMILES): CCCCOc1ccccc1-c1[nH]c(-c2ccc(Cl)cc2)nc1-c1ccncc1
InChIKey: KBYZHMCBYCBXMV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.91, ALogP 6.64, HBA 3, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: GIRVZKMQGSXZKT-YFHOEESVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 249.29, ALogP 2.41, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CC(=O)Nc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1F
InChIKey: HKAVEMLHBNPBSZ-PTTOYHQWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 502.63, ALogP 4.83, HBA 4, HBD 2, PSA 85.23, QED 0.53
Compound (SMILES): CC(=O)Nc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1
InChIKey: OFRYPJSVIVBOHV-WSABRRFESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.64, ALogP 4.7, HBA 4, HBD 2, PSA 85.23, QED 0.56
Compound (SMILES): Cc1ccsc1/C=C/C(=O)c1ccccn1
InChIKey: XAOXFTNWPLQFDF-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 229.3, ALogP 3.35, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccn1)c1ccco1
InChIKey: MZNSPBQAXMYNKW-VOTSOKGWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 199.21, ALogP 2.57, HBA 3, HBD 0, PSA 43.1, QED 0.56
Compound (SMILES): CCCOc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: GBWOSXZUTXXXQF-FLIBITNWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 263.32, ALogP 2.8, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(=O)c1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1
InChIKey: PIXRONAZKMZTPE-REAKQFRHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.63, ALogP 4.94, HBA 4, HBD 1, PSA 73.2, QED 0.46
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(F)c2)c1
InChIKey: XIHSMJLUOGBNQP-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 485.95, ALogP 4.73, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C(C)C)cc1)N2
InChIKey: CANHDSFHJWZGEY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 285.43, ALogP 4.01, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccco1
InChIKey: CJSUJEFIWCHVLJ-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 188.18, ALogP 2.77, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): I/C=C\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MVOKEKQSURFUIZ-GHXNOFRVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit the neurotransmitter serotonin-5-HT reuptake system using [3H]5-HT as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.38, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(C(CC)CC)cc1)N2
InChIKey: XRABBHXHIQAWAC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from dopamine transporter of rat brain membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.49, ALogP 4.79, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccco1)c1cccs1
InChIKey: VSMJEICCLQDYQR-AATRIKPKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 204.25, ALogP 3.24, HBA 3, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccsc1)c1cccs1
InChIKey: BLXLKHPDMGGTDQ-ONEGZZNKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 220.32, ALogP 3.71, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=C(/C=C/c1cccs1)c1ccccc1
InChIKey: VLDDOTFTMZJIEM-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibitory activity against murine Prostaglandin G/H synthase 2.
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 214.29, ALogP 3.64, HBA 2, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-BNSUEQOYSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): I/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MVOKEKQSURFUIZ-KPKJPENVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Compound was tested for its ability to inhibit the neurotransmitter serotonin-5-HT reuptake system using [3H]5-HT as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.38, ALogP 4.36, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CO)[C@H](C)O)[C@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: VQVJJJRTOWZMLN-NJKJEVGOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: pA2 value against Glucagon Receptor
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 3374.7
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc3ccccc23)c1
InChIKey: XUHIHEJRUJFQPX-JEIPZWNWSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.02, ALogP 5.74, HBA 8, HBD 2, PSA 132.08, QED 0.16
Compound (SMILES): CNC(=O)CNC(=O)[C@@H](N)CCB1O[C@@]2(C)CCC3C[C@@]2(O1)C3(C)C
InChIKey: RDVHTKUNLQJSNG-JHXUIPSISA-N
Target: Glutamyl-tRNA(Gln) amidotransferase subunit C (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P68890
Assay: In vitro inhibitory concentration against transferase activity of bacterial Glu-tRNA-Gln aminotransferase (Glu-AdT)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.26
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2F)c1
InChIKey: BKUKMQLXHBPECK-NVQSTNCTSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 485.95, ALogP 4.73, HBA 8, HBD 2, PSA 132.08, QED 0.25
Compound (SMILES): NC1=Nc2cc([N+](=O)[O-])ccc2[C@H]2CCC[C@@H]12
InChIKey: WQTRMDXJCJBMSG-PSASIEDQSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 231.25, ALogP 2.48, HBA 4, HBD 1, PSA 81.52, QED 0.6
Compound (SMILES): NC1=Nc2ccccc2[C@H]2COC[C@@H]12
InChIKey: MYAOQNACYBVKOD-RKDXNWHRSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 188.23, ALogP 1.42, HBA 3, HBD 1, PSA 47.61, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)[C@H]1CCC[C@H]1C(N)=N2
InChIKey: BIFBTDYKRCRVRC-VHSXEESVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 200.28, ALogP 2.88, HBA 2, HBD 1, PSA 38.38, QED 0.69