lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2cc3ncnc(Nc4ccc5[nH]ncc5c4)c3s2)cc1
InChIKey: DVHQLHFIAMSFGW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 343.42, ALogP 4.98, HBA 5, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): C1=C(c2ccc(CN3CCCCC3)cc2)N2CCN=C2c2ccccc21
InChIKey: WJUGGKGTCAVATA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.47, ALogP 4.25, HBA 3, HBD 0, PSA 18.84, QED 0.83
Compound (SMILES): C1=C(c2ccc(CN3CCCC3)cc2)N2CCN=C2c2ccccc21
InChIKey: SSMILBSXSKDVOF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to human platelet activating factor receptor
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 329.45, ALogP 3.86, HBA 3, HBD 0, PSA 18.84, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2onc(C)c2Br)cc1OC
InChIKey: FDPWJZSWHSXSLF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 377.22, ALogP 2.56, HBA 6, HBD 1, PSA 90.66, QED 0.86
Compound (SMILES): CCCCCCCCCCSC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: PCQPODDNVDDYJS-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.65, ALogP 8.02, HBA 4, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): CCCCc1ncc(CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: DCFBATSJOUZLFK-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II specific binding to Angiotensin II receptor, type 1 in the recombinant human AT-1 receptor expressed in LhAT-1D6 cells
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 474.56, ALogP 4.24, HBA 5, HBD 4, PSA 120.24, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: JGXIRMJIDPMUJD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 266.32, ALogP 2.4, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OMNVYXHOSHNURL-SCZZXKLOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 52480.75 nM (pChEMBL 4.28000020980835)
Descriptors: MW 236.27, ALogP 0.15, HBA 3, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NZQDJXSJXCVXAN-FCZNNESMSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 633.77, ALogP -2.19, HBA 9, HBD 7, PSA 217.26, QED 0.12
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: ZYJRZXLEYLLWOL-QZWWFDLISA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 388.47, ALogP -0.62, HBA 5, HBD 3, PSA 129.96, QED 0.6
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCCO)cc5)sc34)ccc2[nH]1
InChIKey: QYULUQACUCDZHT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.59, ALogP 5.97, HBA 5, HBD 4, PSA 72.97, QED 0.22
Compound (SMILES): CC(C)CCC(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O
InChIKey: AXVDQOXRBHQTCS-PRWSFJOGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 314.38, ALogP 0.93, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): NC(CS)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: ZSRSLWKGWFFVCM-GDVGLLTNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 218.28, ALogP -0.68, HBA 4, HBD 3, PSA 83.63, QED 0.55
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3cccnc3)c2)C2CC2)c(=O)o1
InChIKey: AQMCGYBGJJWMDS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 530.65, ALogP 5.82, HBA 6, HBD 2, PSA 109.5, QED 0.27
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccn3)CC2)CC1)c1cccs1
InChIKey: ZSOAASMDFMEZPH-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 398.58, ALogP 3.64, HBA 5, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): COC(=O)CC(O)(CC(=O)NCC1C=CC(n2cc(C)c(=O)[nH]c2=O)O1)C(=O)OC
InChIKey: BWLMOSFPISFCRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.39, ALogP -1.73, HBA 10, HBD 3, PSA 166.02, QED 0.32
Compound (SMILES): CCCN(C(=O)C1CCCCC1)[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: ZIYZADXWTXYQKL-HCGLCNNCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 508.58, ALogP 6.88, HBA 3, HBD 0, PSA 26.79, QED 0.38
Compound (SMILES): NC(=O)CSc1nc(N)c2cnn(-c3ccccc3)c2n1
InChIKey: BXIMHQVUAHQOHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for Adenosine A1 receptor by inhibition of [3H]PIA binding to whole rat brain membranes
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 300.35, ALogP 0.98, HBA 7, HBD 2, PSA 112.71, QED 0.55
Compound (SMILES): O=c1c2sc3ccccc3c2oc2cc(O)cc(O)c12
InChIKey: GRYVVGVFRXERGG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 284.29, ALogP 3.57, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Cc1cn(C2C=CC(COC(=O)CC3(CC(=O)O)OCOC3=O)O2)c(=O)[nH]c1=O
InChIKey: RFYXRHGCAAWGTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.34, ALogP -1.02, HBA 10, HBD 2, PSA 163.22, QED 0.42
Compound (SMILES): Cc1cn(C2C=CC(COC(=O)CC(O)(CC(=O)OCc3ccccc3)C(=O)OCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: MQPORVKQALABIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 578.57, ALogP 1.84, HBA 11, HBD 2, PSA 163.22, QED 0.18
Compound (SMILES): CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: RVMPLOSJMIQORE-FUAAEJBOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.68, ALogP 6.1, HBA 3, HBD 2, PSA 74.6, QED 0.52
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)o2)C2CCCCCC2)c(C)c1
InChIKey: PQLPKWPEJNNPJH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 430.59, ALogP 7.63, HBA 2, HBD 1, PSA 45.48, QED 0.42
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(F)cc1)Cc1cccc(-c2cc[nH]n2)c1
InChIKey: SRZBOWZVGHTYNN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards ACAT by the displacement of [1-14C]oleolyl-CoA from the small intestine of cholesterol-fed rabbits
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 507.66, ALogP 6.6, HBA 5, HBD 2, PSA 73.91, QED 0.26
Compound (SMILES): O=C(O)CCC(=O)CCS
InChIKey: GORGSUGLHDAEQO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme in rabbit lung, using hippuryl-histidyl-leucine as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 162.21, ALogP 0.74, HBA 3, HBD 2, PSA 54.37, QED 0.59
Compound (SMILES): O=c1c2oc3ccc(O)cc3c2oc2cc(O)cc(O)c12
InChIKey: KELRLBNDSOSKDN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 284.22, ALogP 2.81, HBA 6, HBD 3, PSA 104.04, QED 0.46
Compound (SMILES): COc1cc(O)c2c(=O)c3c(oc2c1)oc1cc(O)ccc13
InChIKey: KVZNFUGKQAFTBW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 298.25, ALogP 3.11, HBA 6, HBD 2, PSA 93.04, QED 0.56
Compound (SMILES): CN(C(=O)c1cccs1)[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: JCGBUUHLRXHEQS-WGSAOQKQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 480.51, ALogP 5.9, HBA 4, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): COc1ccc2c(O)c(C(c3cccc(NC(=O)CCNC(=O)OC(C)(C)C)c3)C3CC3)c(=O)oc2c1
InChIKey: UDBQSHPMEQJBIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV protease purified and refolded from Escherichia coli inclusion bodies
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 508.57, ALogP 4.9, HBA 7, HBD 3, PSA 127.1, QED 0.37
Compound (SMILES): CCCOc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: OSWPBLXSKJTMBH-PXJZQJOASA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 638.66, ALogP 1.76, HBA 13, HBD 2, PSA 184.3, QED 0.12
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3ccc(C(=O)O)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: AMJSCFXFUOZPAR-VPUSJEBWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 610.61, ALogP 0.98, HBA 13, HBD 2, PSA 184.3, QED 0.14
Compound (SMILES): Cc1c(C(=O)c2cccc3ccccc23)c2ccccc2n1CCN1CCOCC1C
InChIKey: DNKXOFVSVWYRKE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 412.53, ALogP 5.05, HBA 4, HBD 0, PSA 34.47, QED 0.43
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(C)ccc23)cc1
InChIKey: ZZZYPDPSUIAZGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.5, ALogP 3.83, HBA 5, HBD 0, PSA 43.7, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccnn2C)c1
InChIKey: VVNUAXYCXHSIPL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 503.7, ALogP 6.47, HBA 6, HBD 1, PSA 63.05, QED 0.28
Compound (SMILES): Cc1oc(C2CCCCC2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: OYRNUVYEOVJEPD-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.57, ALogP 6.12, HBA 5, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): O=c1c2oc3c(Br)cc(O)cc3c2oc2cc(O)cc(O)c12
InChIKey: KVKRLMGFFGPZFA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.12, ALogP 3.57, HBA 6, HBD 3, PSA 104.04, QED 0.44
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)s2)C2CCCCCC2)c(C)c1
InChIKey: UEYKLYKQEQKGJX-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.66, ALogP 8.1, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: WWAYRKCKQJJAQX-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency towards human Melanocortin 4 receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 756.91, ALogP -0.21, HBA 8, HBD 10, PSA 280.39, QED 0.03
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: FTMQIHCMTAAELO-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency towards human Melanocortin 4 receptor
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 757.9, ALogP 0.18, HBA 8, HBD 10, PSA 271.11, QED 0.05
Compound (SMILES): C[C@H](NC(CCc1ccc(O)cc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GXMFOLDKCVCVLH-NGKXAEKTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 364.4, ALogP 0.83, HBA 5, HBD 4, PSA 127.17, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Nc2ccccc2)cc1
InChIKey: BBQLCKFJEDETJU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.34, ALogP 2.51, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): O=C(O)[C@@H]1C=CCN1
InChIKey: OMGHIGVFLOPEHJ-BYPYZUCNSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of GST-tagged PHD2 assessed as inhibition of hydroxylation of fluorescein-labeled HIF1alpha CODD peptide after 1 hr by fluorescent polarization assay in presence of 2-oxoglutarate
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 113.12, ALogP -0.4, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): COc1c(C(O)c2ccccc2)c(=O)oc2ccccc12
InChIKey: DXQZQCLHYLYJQU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 282.3, ALogP 2.88, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): Oc1c(CN2CCCCC2)cc(Cc2cc(CN3CCCCC3)c(O)c3ncccc23)c2ccncc12
InChIKey: WJEZXIYONPULSN-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 496.66, ALogP 5.76, HBA 6, HBD 2, PSA 72.72, QED 0.35
Compound (SMILES): Cc1c(C(=O)c2ccc3ccccc3c2)c2ccccc2n1CCN1CCOCC1
InChIKey: OOGDVBLFZOHLBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cc(-c3ccccc3)cs2)C2CCCCCC2)c(C)c1
InChIKey: SMGUXOGPHKEGTO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 446.66, ALogP 8.1, HBA 2, HBD 1, PSA 32.34, QED 0.39
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCCCCC2)c(C)c1
InChIKey: JPGTXJNWFGDWFV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 440.63, ALogP 8.04, HBA 1, HBD 1, PSA 32.34, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(c1ccc(NC(=N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: WVIYEPAEAMCJFP-FFIUWDLOSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 688.68, ALogP 4.25, HBA 9, HBD 7, PSA 214.19, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NC(=O)OCc1ccccc1)C(=O)NC(CCCCN=C(N)N)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: OBPJXHFJSMZTQB-QFIHXRDCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 668.69, ALogP 3.02, HBA 9, HBD 6, PSA 216.69, QED 0.05
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3)CC2)CC1)C1CCCCC1
InChIKey: JMLMUVQDRNZKFK-JKIUYZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 432.05, ALogP 5.11, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=C(O)[C@H]1CCCN1
InChIKey: ONIBWKKTOPOVIA-SCSAIBSYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 115.13, ALogP -0.18, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): O=C(O)c1cc[nH]c1
InChIKey: DOYOPBSXEIZLRE-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S GnTI cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 111.1, ALogP 0.71, HBA 1, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)C1=CCNC1
InChIKey: OFXLSRPKPVZWLT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory concentration required to inhibit [3H]strychnine binding to N-methyl-D-aspartate glutamate receptor 1
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 113.12, ALogP -0.4, HBA 2, HBD 2, PSA 49.33, QED 0.49
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)C2CC2)c(=O)o1
InChIKey: VEXRXPAIHVICKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 559.68, ALogP 6.43, HBA 6, HBD 2, PSA 105.84, QED 0.22
Compound (SMILES): CCCS(=O)(=O)Nc1cccc(C(c2c(O)cc(C(CC)Cc3ccccc3)oc2=O)C2CC2)c1
InChIKey: GTGPHAUFYVHIIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.64, ALogP 5.78, HBA 5, HBD 2, PSA 96.61, QED 0.35
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: FLOBYZUSYAXMOM-MBEDZMRZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency towards human Melanocortin 4 receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): C[C@H](NCCCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: LGOIMTFCBAHRFN-ZFWWWQNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 304.39, ALogP 1.67, HBA 3, HBD 2, PSA 69.64, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIKey: KMIGSHSCLZGSFR-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  36020 nM (pChEMBL 4.442999839782715)
Descriptors: MW 350.4, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.86
Compound (SMILES): Oc1sc(Nc2ccccc2)nc2c3ccccc3nc1-2
InChIKey: WXEHSNPNEFNBDV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of human leukocyte Elastase at 64 uM concentration from human polymorphonuclear leukocytes
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 293.35, ALogP 4.25, HBA 5, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): O=C(O)C1CNC1
InChIKey: GFZWHAAOIVMHOI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory concentration required to inhibit [3H]strychnine binding to N-methyl-D-aspartate glutamate receptor 1
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 101.11, ALogP -0.71, HBA 2, HBD 2, PSA 49.33, QED 0.46
Compound (SMILES): Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCCC(c1ccccc1)c1ccccc1)C2
InChIKey: NCZRIKVJUCWEHH-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 482.71, ALogP 7.13, HBA 3, HBD 1, PSA 26.71, QED 0.33
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccc(Cl)cc3)CC2)CC1)C1CCCCC1
InChIKey: NWHURZIBXAETDE-JKIUYZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 432.05, ALogP 5.11, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccccc3)c2)C2CC2)c(=O)o1
InChIKey: KPHRDRFCGGZQJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.66, ALogP 6.42, HBA 5, HBD 2, PSA 96.61, QED 0.25
Compound (SMILES): C=CCOC(=O)CC1(CC(=O)OCC2C=CC(n3cc(C)c(=O)[nH]c3=O)O2)OCOC1=O
InChIKey: LUXUSTRVOCOINP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.4, ALogP -0.38, HBA 11, HBD 1, PSA 152.22, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc3c4ccccc4nc-3c(O)s2)cc1
InChIKey: WTTSYHZGKICWRN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of human leukocyte Elastase at 15 uM concentration from human polymorphonuclear leukocytes
Measurement: Ki >= 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 338.35, ALogP 4.15, HBA 7, HBD 2, PSA 101.18, QED 0.43
Compound (SMILES): Oc1sc(Nc2ccc(Cl)cc2)nc2c3ccccc3nc1-2
InChIKey: OVGMBACFFHPZAJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of human leukocyte Elastase at 23 uM concentration from human polymorphonuclear leukocytes
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 327.8, ALogP 4.9, HBA 5, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C1c1ccccc1[N+](=O)[O-]
InChIKey: FNCGTUYEOKBNQS-NJNXFGOHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 571.56, ALogP 3.2, HBA 11, HBD 1, PSA 174.94, QED 0.15
Compound (SMILES): CC1=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)OCC1CCCCO1
InChIKey: OJNHWSSMYRKGLC-ZZIIXHQDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 611.63, ALogP 4.13, HBA 11, HBD 1, PSA 174.94, QED 0.2
Compound (SMILES): CC1=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)C(c2ccccc2[N+](=O)[O-])/C1=C(\O)OCC1CCCO1
InChIKey: SWFDFDYYLHEXCU-SLEBQGDGSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Blockade of calcium-evoked contractions in depolarized aortic strips
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 597.6, ALogP 3.74, HBA 11, HBD 1, PSA 174.94, QED 0.2
Compound (SMILES): Oc1c(CN2CCCCCC2)ccc2c1CCN(CCCCC=C(c1ccccc1)c1ccccc1)C2
InChIKey: KAANWQHRRZOPEU-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.72, ALogP 7.43, HBA 3, HBD 1, PSA 26.71, QED 0.31
Compound (SMILES): CCOCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: ONCDSJSLWNCDLA-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.7, ALogP 2.03, HBA 8, HBD 4, PSA 133.83, QED 0.3
Compound (SMILES): O=C(c1cccc2occc12)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: LRPQPXKQXRDYRD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.44, ALogP 3.95, HBA 5, HBD 0, PSA 47.61, QED 0.5
Compound (SMILES): COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3c(C)cccc23)cc1
InChIKey: CFGARQMWIDYJDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 1533 nM (pChEMBL 5.809999942779541)
Descriptors: MW 392.5, ALogP 3.83, HBA 5, HBD 0, PSA 43.7, QED 0.6
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccccc1
InChIKey: IBNGPFLSWWZTBJ-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 460.45, ALogP 5.49, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(-c2ccccn2)cc1)C1CCCCCC1
InChIKey: QTQCNOHJUKNLRV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.51, ALogP 6.92, HBA 2, HBD 1, PSA 45.23, QED 0.43
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(-n3cccc3)cc2)C2CCCCCC2)c(C)c1
InChIKey: MRSQHXGNWFPSII-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.61, ALogP 7.16, HBA 2, HBD 1, PSA 37.27, QED 0.43
Compound (SMILES): O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccccc1)Cc1cccc(-c2cc[nH]n2)c1
InChIKey: GQGSSSROHBNTNO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards ACAT by the displacement of [1-14C]oleolyl-CoA from the small intestine of cholesterol-fed rabbits
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.44, ALogP 5.73, HBA 2, HBD 2, PSA 61.02, QED 0.41
Compound (SMILES): Cc1ccc(Nc2nc3c4ccccc4nc-3c(O)s2)cc1
InChIKey: YDZWLCOCCHEGCD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of human leukocyte Elastase at 16 uM concentration from human polymorphonuclear leukocytes
Measurement: Ki >= 78000 nM (pChEMBL 4.107999801635742)
Descriptors: MW 307.38, ALogP 4.55, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccccc2)Cc2cccc(-c3cc[nH]n3)c2)c(C)c1
InChIKey: UULJGWKYDXORCV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards ACAT by the displacement of [1-14C]oleolyl-CoA from the small intestine of cholesterol-fed rabbits
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 424.55, ALogP 6.24, HBA 2, HBD 2, PSA 61.02, QED 0.38
Compound (SMILES): COc1ccc(CN(Cc2cccc(-c3cc[nH]n3)c2)C(=O)Nc2c(SC)cc(C)nc2SC)cc1
InChIKey: RIOWAVRDUCHPKO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity towards ACAT by the displacement of [1-14C]oleolyl-CoA from the small intestine of cholesterol-fed rabbits
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.7, ALogP 6.47, HBA 6, HBD 2, PSA 83.14, QED 0.25
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3ccccc3Cl)CC2)CC1)C1CCCCC1
InChIKey: ACOHJTDLJUVDNX-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 432.05, ALogP 5.11, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: ZVUNAQTWOGAJRE-VRZYMZKVSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to AT2 receptor (unknown origin)
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 968.17, ALogP -1.09, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC/N=C(/N)NC#N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: WNPYLTHYJRFAPP-SSNHPIBPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency towards human Melanocortin 4 receptor
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 781.92, ALogP -0.1, HBA 9, HBD 10, PSA 290.19, QED 0.02
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: YWELXRWYVXSIEV-YOEXWAKESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency towards human Melanocortin 4 receptor
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 819.02, ALogP 2.69, HBA 8, HBD 9, PSA 228.02, QED 0.04
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: CISIOQFTZFUVDT-KMSCUOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency towards human Melanocortin 4 receptor
Measurement: EC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 756.95, ALogP 1.47, HBA 8, HBD 8, PSA 219.23, QED 0.05
Compound (SMILES): CCCCN[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: VIWCHCNVHJHERJ-IHZBLBIESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist potency towards human Melanocortin 4 receptor
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 714.87, ALogP 0.47, HBA 8, HBD 9, PSA 242.01, QED 0.05
Compound (SMILES): Oc1sc(Nc2cccc(C(F)(F)F)c2)nc2c3ccccc3nc1-2
InChIKey: IQKMRAUGVULWEE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for inhibition of human leukocyte Elastase at 13 uM concentration from human polymorphonuclear leukocytes
Measurement: Ki >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.35, ALogP 5.26, HBA 5, HBD 2, PSA 58.04, QED 0.51
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Concentration required for blocking [14C]glutamate uptake in COS-1 cells expressing human Excitatory amino acid transporter 2
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): Cc1c(C(=O)c2coc3ccccc23)c2ccccc2n1CCN1CCOCC1
InChIKey: CEBLITXHJFDKAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.47, ALogP 4.26, HBA 5, HBD 0, PSA 47.61, QED 0.48
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(O)cc1
InChIKey: JDWRXEQNEOUDRB-JLWFYQMASA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human macrophage migration inhibitory factor tautomerase (MIF) activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.36, ALogP 3.08, HBA 4, HBD 2, PSA 74.68, QED 0.56
Compound (SMILES): Cc1c(C(=O)c2ccc3ccccc3n2)c2ccccc2n1CCN1CCOCC1
InChIKey: MWUYFVCJRYKYGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.49, ALogP 4.06, HBA 5, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIKey: JJNSORDALXSHNX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 413.52, ALogP 1.92, HBA 8, HBD 1, PSA 79.7, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCNc2cc(C)nn(C)c2=O)CC1
InChIKey: COXFKNBPMUTWPD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human cloned alpha-1A-adrenoceptor using [3H]prazosin as radioligand
Measurement: Ki = 18.56 nM (pChEMBL 7.730000019073486)
Descriptors: MW 357.46, ALogP 1.33, HBA 7, HBD 1, PSA 62.63, QED 0.84
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-n3cccc3)c2)C2CCCCCC2)c(C)c1
InChIKey: JKRAEHLAXRQUIO-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 429.61, ALogP 7.16, HBA 2, HBD 1, PSA 37.27, QED 0.43
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccsc1
InChIKey: UGBHWDCXHHTYMY-UAPYVXQJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.48, ALogP 5.56, HBA 4, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3cc[nH]n3)c2)C2CCCC2)c(C)c1
InChIKey: OLAXTILXDRGITK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 402.54, ALogP 5.98, HBA 2, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): Cc1ccc(N2CCN(CC[C@H]3CC[C@H](NC(=O)C4CCCCC4)CC3)CC2)cc1C
InChIKey: YZFYEFKQLBLPFJ-ALOJWSFFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 425.66, ALogP 5.07, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2ccc(N3CCN(C)CC3)cc2)C2CCCCCC2)c(C)c1
InChIKey: FKOCTXNQBINOCN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 462.68, ALogP 6.12, HBA 3, HBD 1, PSA 38.82, QED 0.54
Compound (SMILES): Cc1cc(C)c(NC(=O)N(Cc2cccc(-c3nnn(C)n3)c2)C2CCCCCC2)c(C)c1
InChIKey: SOBPTSWFDOONSE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase (ACAT) in rabbit intestinal microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.6, ALogP 5.56, HBA 5, HBD 1, PSA 75.94, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-YXRHCLBHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 926.09, ALogP -2.12, HBA 12, HBD 12, PSA 357.55, QED 0.03
Compound (SMILES): CCC(Cc1ccccc1)c1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1
InChIKey: OCXOYYFOGHBUKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease.
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 554.67, ALogP 6.3, HBA 6, HBD 2, PSA 120.4, QED 0.24
Compound (SMILES): CN1CCc2c(ccc(CN3CCCCCC3)c2O)C1
InChIKey: CGYFYYARKSNEGH-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel in IMR-32 human neuroblastoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.41, ALogP 2.76, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)c2ccccc12
InChIKey: NXVIFTFINAMVFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 412.53, ALogP 4.97, HBA 4, HBD 0, PSA 34.47, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccccc23)c2ccccc12
InChIKey: ICKWPPYMDARCKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Concentration of compound required to inhibit 50% of [3H]WIN-55212 binding to Cannabinoid receptor 1 in rat cerebellum membranes.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 398.51, ALogP 4.67, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)cc1)/N=C/c1ccc(O)cc1
InChIKey: BSODZHKPYKEOQE-YCPFAOKUSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human macrophage migration inhibitory factor tautomerase (MIF) activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.3, HBA 5, HBD 2, PSA 79.12, QED 0.66
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIKey: OTOORPZUALMLMT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of activated human MEK1 in MEK-ERK coupling assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 4.41, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O
InChIKey: SRLJDTUHNPUPHU-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 501.7, ALogP 2.8, HBA 7, HBD 4, PSA 124.6, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1
InChIKey: VARMECGVIFSQCS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.51, ALogP 3.1, HBA 5, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CCC1C2=O
InChIKey: LLIPALBHLJKSHD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human Cytochrome P450 3A4 by macrocycles
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.51, ALogP 4.3, HBA 6, HBD 0, PSA 74.39, QED 0.4
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)C1CCCCC1
InChIKey: QGSXNUMUNVVREL-XUTJKUGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 466.5, ALogP 5.76, HBA 3, HBD 1, PSA 35.58, QED 0.58
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1cccs1
InChIKey: KJOFXQKVGTXQTK-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace radioligand [3H]N-0437 from human dopamine D2 receptor transfected chinese hamster ovary cell membranes.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 466.48, ALogP 5.56, HBA 4, HBD 1, PSA 35.58, QED 0.61