lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1O)N2C
InChIKey: PEISRHQJLATJPJ-TVSZOZCSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine Transporter Affinity against rat whole brain using [3H]WIN-35428 as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 319.36, ALogP 1.57, HBA 6, HBD 1, PSA 76.07, QED 0.85
Compound (SMILES): CCNC1CCc2n[nH]cc2C1
InChIKey: DDFOVLJCDZCIIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against dopamine receptor D2 in rat corpus striatum using [3H]apomorphine as radioligand
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 165.24, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CCCc1nc(CCC)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NCNVKRZFAAPLCX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 454.54, ALogP 4.17, HBA 8, HBD 2, PSA 117.77, QED 0.36
Compound (SMILES): c1ccc(CN2C3CCC2CC(CCOC(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: UOILZIPMBMUBNA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat caudate-putamen tissue by [3H]WIN-35428 displacement.
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 411.59, ALogP 6.63, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QWAAKIRPIKMRGP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter from rat striatal membrane tissue by [3H]CFT displacement.
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 449.59, ALogP 6.81, HBA 2, HBD 0, PSA 12.47, QED 0.34
Compound (SMILES): CCCCCCCCCNS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIKey: BUGTYOXJGRUYIB-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of rat liver mitochondrial carnitine palmitoyltransferase 1 using [14C]palmitoyl-CoA radioligand
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.54, ALogP 0.38, HBA 4, HBD 2, PSA 98.33, QED 0.32
Compound (SMILES): CCCC[C@@H]1CC[C@@H](c2cc(C)no2)N1C
InChIKey: DDFOCOFEWYQQDB-NEPJUHHUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 222.33, ALogP 3.31, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): Cc1cc([C@@H]2CC[C@H](c3ccccc3)N2C)on1
InChIKey: HUTZSALGHUJHBI-KGLIPLIRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 3.49, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2cccnc2)C(=O)NO)cc1
InChIKey: UCRXDYKRRNRKMP-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.6, ALogP 1.98, HBA 9, HBD 3, PSA 156.39, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(Cc3cccnc3)CC2)C(=O)NO)cc1
InChIKey: JJMMNKCHJVQCKI-AREMUKBSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 625.7, ALogP 2.01, HBA 10, HBD 2, PSA 150.84, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(Cc3ccccn3)CC2)C(=O)NO)cc1
InChIKey: FDUFBOHLKKZRMD-AREMUKBSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 625.7, ALogP 2.01, HBA 10, HBD 2, PSA 150.84, QED 0.23
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CC=CC1
InChIKey: FRAPXLCDNLJTFN-ZPAWYTMASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 364.49, ALogP 3.35, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): CC1(c2cc(-c3ccc(Cl)cc3)[nH]n2)CCN(Cc2ccccc2)CC1
InChIKey: UOIRCOOXVJGCIE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.91, ALogP 5.28, HBA 2, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)nc(N)nc1C1CCN(CCc2ccccc2)CC1
InChIKey: LXBQQANESCMCJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 406.96, ALogP 5.11, HBA 4, HBD 1, PSA 55.04, QED 0.64
Compound (SMILES): CCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: PONNYEPRRSEVFE-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.63, ALogP 8.08, HBA 4, HBD 1, PSA 64.63, QED 0.3
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(Br)c3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: YWORBDMKEUHIMT-RSXGOPAZSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 645.49, ALogP 1.67, HBA 12, HBD 2, PSA 158, QED 0.14
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3ccccc3C)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: GIXXUYHHCHZOHK-VPUSJEBWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 580.62, ALogP 1.21, HBA 12, HBD 2, PSA 158, QED 0.15
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: GQEMMHIPZFYRTP-VPUSJEBWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 580.62, ALogP 1.21, HBA 12, HBD 2, PSA 158, QED 0.15
Compound (SMILES): CCCc1nc(CC)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: QKGVRAAQWDBEOJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 440.51, ALogP 3.78, HBA 8, HBD 2, PSA 117.77, QED 0.4
Compound (SMILES): Clc1ccc(C(OCCN2C3CCC2CC(Cc2ccccc2)C3)c2ccccc2)cc1
InChIKey: JSTPYGRQTBSBAO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen tissue
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.03, ALogP 6.93, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCSC1
InChIKey: NXSXRIHXEQSYEZ-MDMHHNQBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 384.55, ALogP 3.48, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCCC[C@H]1CC[C@@H](c2cc(C)no2)N1C
InChIKey: DDFOCOFEWYQQDB-RYUDHWBXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 3666 nM (pChEMBL 5.440000057220459)
Descriptors: MW 222.33, ALogP 3.31, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): Cc1cc([C@@H]2CC[C@H](C)N2C)on1
InChIKey: QLYVMMPGJQIKAB-IUCAKERBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 180.25, ALogP 2.14, HBA 3, HBD 0, PSA 29.27, QED 0.66
Compound (SMILES): Cc1cc([C@@H]2[C@@H](COC(=S)Oc3ccccc3)CCN2C)on1
InChIKey: DGIFFUOOGGBCQA-CJNGLKHVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 332.42, ALogP 3.36, HBA 6, HBD 0, PSA 47.73, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C)CC2)C(=O)NO)cc1
InChIKey: XNECLXNMQVKQQJ-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 548.62, ALogP 1.04, HBA 9, HBD 2, PSA 137.95, QED 0.33
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cc(Br)ccc2Br)c1C
InChIKey: TUQYOPLCKKDDQY-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 410.09, ALogP 3.62, HBA 4, HBD 1, PSA 72.2, QED 0.84
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: HICLVBHTXPRGHR-PXNSSMCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.45, ALogP 1.82, HBA 4, HBD 3, PSA 86.79, QED 0.78
Compound (SMILES): COC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: FGGSSIPXWYFTOV-RXVVDRJESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 368.48, ALogP 2.48, HBA 4, HBD 2, PSA 75.79, QED 0.85
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@@H]1c1cccs1)N1CCCC1
InChIKey: BWQBQKNYEMXWRS-HKXOLIFUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 358.51, ALogP 3.24, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCCO1
InChIKey: VKJIFNGYVOYFIA-MDMHHNQBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.48, ALogP 3.11, HBA 3, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): O=C1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1
InChIKey: JLZGJTDYTFJKQI-MDMHHNQBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 380.49, ALogP 3.1, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-IPEGHREBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Guinea pig ileum
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc(O)cc1)[C@@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-ODJGSJHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Guinea pig ileum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@@H](c1ccc(O)cc1)[C@H](N)C(=O)N[C@H]1C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(=O)O)C(C)(C)SSC1(C)C
InChIKey: ABAHQIMHTWGRPU-FNKBIRPFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against Opioid receptor delta 1 of Guinea pig ileum
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C(=O)NO)c(C)c1C
InChIKey: GDYDGGBDRIVFOF-MUUNZHRXSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 710.81, ALogP 3.68, HBA 10, HBD 2, PSA 164.25, QED 0.21
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2c(C)cc(OC)c(C)c2C)CC1
InChIKey: CMNKCJOQYZYEJJ-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 648.74, ALogP 2.49, HBA 10, HBD 2, PSA 164.25, QED 0.27
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(C)=O)CC2)C(=O)NO)c(C)c1C
InChIKey: AIGCCIDMQBSCJA-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 618.71, ALogP 1.88, HBA 9, HBD 2, PSA 155.02, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)N2CCN(C(=O)Nc3cccc(OC)c3)CC2)C(=O)NO)cc1
InChIKey: ITUNKBBDWXXSDR-HHHXNRCGSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 683.74, ALogP 2.65, HBA 10, HBD 3, PSA 176.28, QED 0.19
Compound (SMILES): CC1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1
InChIKey: GVWYAYWIPCSTGC-KBDRWRDOSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 380.53, ALogP 3.96, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccccc1
InChIKey: YVVLIFDKGIABNS-SSXICUSMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.53, ALogP 4.01, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Clc1ccc(C(OCCN2C3CCC2CC(Cc2ccccc2)C3)c2ccc(Cl)cc2)cc1
InChIKey: QRTKPHJCSSMPNZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen tissue
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 480.48, ALogP 7.59, HBA 2, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)CCC(=O)NCc1ccc(Cl)cc1
InChIKey: KGDFDVHLEYUZLN-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme (PPCE) from rat cortex
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 322.79, ALogP 1.93, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCSC1
InChIKey: GEEBTWKLBNLQJH-JIARVOFWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 370.52, ALogP 3.09, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): Cc1cc([C@@H]2[C@@H](CO)CCN2C)on1
InChIKey: QSHYKMIHTHFQLQ-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 by displacement of [3H](-)-cytisine from whole rat brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 196.25, ALogP 0.97, HBA 4, HBD 1, PSA 49.5, QED 0.77
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OFMQLVRLOGHAJI-JGPYJKKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]-naloxone to Opioid receptor mu 1 of rat brain membranes
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1104.33
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3ccc(C)cc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: XIZUKEFEBUWPBP-VPUSJEBWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 580.62, ALogP 1.21, HBA 12, HBD 2, PSA 158, QED 0.15
Compound (SMILES): c1ccc(CCN2CCN(c3cc(-c4ccccc4)[nH]n3)CC2)cc1
InChIKey: ZLLPRPCSBDCTBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human dopamine receptor D2 stably expressed in CHO cells.
Measurement: Ki > 1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 332.45, ALogP 3.44, HBA 3, HBD 1, PSA 35.16, QED 0.78
Compound (SMILES): CCCN(CCCSC)C1CCc2n[nH]cc2C1
InChIKey: KMCVLDJICNZCPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory activity against dopamine receptor D2 in rat corpus striatum using [3H]apomorphine as radioligand
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 267.44, ALogP 2.73, HBA 3, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): COc1ccccc1C(=O)N[C@]1(OC)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3CC(=O)O)CO[C@@H]21
InChIKey: PDFLMEOJDBZIJL-PXJZQJOASA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 623.64, ALogP 1.74, HBA 12, HBD 2, PSA 171.41, QED 0.13
Compound (SMILES): COc1cccc2c(C(=O)NC3C4(C)CCC(C4)C3(C)C)cn(CCN3CCOCC3)c12
InChIKey: VQGDMQICNRCQEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human CB2 receptor expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 439.6, ALogP 3.93, HBA 5, HBD 1, PSA 55.73, QED 0.74
Compound (SMILES): C=CCOC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: IQOYMDLVBQKZTR-REWPJTCUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 394.52, ALogP 3.03, HBA 4, HBD 2, PSA 75.79, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CC=C(C)C)CC2)cc1
InChIKey: FJXZBLKBEVSCAB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 382.48, ALogP 1.78, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1
InChIKey: MIMMUUIYLKITIG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 357.43, ALogP 1.69, HBA 6, HBD 2, PSA 101.93, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2ccc(-c3ccccc3)cc2)C(=O)NO)cc1
InChIKey: LPVCQVVKSCDWLG-GDLZYMKVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 631.71, ALogP 4.25, HBA 8, HBD 3, PSA 143.5, QED 0.15
Compound (SMILES): S=C=Nc1ccccc1
InChIKey: QKFJKGMPGYROCL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 135.19, ALogP 2.42, HBA 2, HBD 0, PSA 12.36, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)C(CC=C(C)C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: QDJTVBZWIYKRMZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 404.49, ALogP 2.71, HBA 6, HBD 2, PSA 105.59, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2cccnc2)C(=O)NO)cc1
InChIKey: BCVFMUCILNFXOC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 350.4, ALogP 1.37, HBA 6, HBD 2, PSA 105.59, QED 0.6
Compound (SMILES): O=C([C@@H]1C[C@@H]1c1ccccc1)N1[C@H](C(=O)n2cccc2)C[C@@H]2CCCC[C@@H]21
InChIKey: MASOCVYRNDTIKP-ZPAWYTMASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 362.47, ALogP 4.09, HBA 3, HBD 0, PSA 42.31, QED 0.83
Compound (SMILES): Fc1ccc(C(OCCN2C3CCC2CC(Cc2ccccc2)C3)c2ccc(F)cc2)cc1
InChIKey: DVBCFIPOEPKDCA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen tissue
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.57, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)cc1
InChIKey: JQGIWQISSXIVBM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.44, ALogP 4.04, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)cc1)C(=O)O
InChIKey: JARCLKXJFZURIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.41, ALogP 3.88, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC1
InChIKey: LAWPGSGXPGSRTD-NSHDSACASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 268.36, ALogP 2.01, HBA 3, HBD 0, PSA 49.85, QED 0.73
Compound (SMILES): CCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: KQIMLMKOVJJVNF-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.53, ALogP 6.52, HBA 4, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CN6CCOCC6)cc5)sc34)ccc2[nH]1
InChIKey: NWVUSUJOHOVKNG-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 454.6, ALogP 6.33, HBA 5, HBD 2, PSA 53.18, QED 0.33
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCO)cc5)sc34)ccc2[nH]1
InChIKey: NBYJQDZZRITHTA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.56, ALogP 5.58, HBA 5, HBD 4, PSA 72.97, QED 0.26
Compound (SMILES): CN(C(=O)CCS)[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NCQWMIDMMZIYGM-NSHDSACASA-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 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 267.35, ALogP 1.46, HBA 3, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): CC(=O)OC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
InChIKey: QEDGEMHEKUJZEF-UGKGYDQZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.49, ALogP 2.4, HBA 5, HBD 2, PSA 92.86, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: UTDYWIPXAVCYCE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 480.59, ALogP 3.68, HBA 6, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): C1=C(c2ccc3c(c2)OCO3)N2CCN=C2c2ccccc21
InChIKey: XRENMKVJOCRUCC-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 290.32, ALogP 2.99, HBA 4, HBD 0, PSA 34.06, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)cc1
InChIKey: PRBMKJZQAUSBQV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 531.68, ALogP 2.87, HBA 8, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)CCCCC(C1CC1)C1CC1)N1CCCC1
InChIKey: JENZANINBUNOTH-XPJNUEMQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.58, ALogP 4.38, HBA 2, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCc2ccccc2)C(=O)NO)cc1
InChIKey: KCYVYEKUJBZSIA-HSZRJFAPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 555.61, ALogP 2.59, HBA 8, HBD 3, PSA 143.5, QED 0.23
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N3CCC[C@@H]3CO)nc21
InChIKey: QOYOZUYEXLCNGI-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 386.89, ALogP 3.77, HBA 7, HBD 2, PSA 79.1, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(Cc2ccc(OCCN(C(C)C)C(C)C)cc2)C(=O)NO)cc1
InChIKey: UNQHIMAGAUGZGX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 492.64, ALogP 3.47, HBA 7, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): O=C(O)C1Nc2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc(Br)c1
InChIKey: HNXXFIJGNAGRFN-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Binding affinity against AMPA receptor using [3H]AMPA as the radioligand.
Measurement: IC50  38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 466.14, ALogP 3.78, HBA 4, HBD 2, PSA 86.71, QED 0.72
Compound (SMILES): Cc1cccc(-c2nc(COc3ccc(CC(OC(C)C)C(=O)O)cc3)no2)c1
InChIKey: IAFWMQLCVYEVEF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 396.44, ALogP 4.04, HBA 6, HBD 1, PSA 94.68, QED 0.58
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cnc2ccccc2c1
InChIKey: FGJKSKYLEOZELA-OFNKIYASSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 466.58, ALogP 2.89, HBA 5, HBD 3, PSA 111.63, QED 0.55
Compound (SMILES): CCCCCCCCCCCCC(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ZGEUEQMPAIUHSM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 413.58, ALogP 4.65, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC(CC2)[C@H]1C(=O)N1CCCC1
InChIKey: GQNDKSLSTRGHGX-RUXDESIVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 308.42, ALogP 2.79, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)OC(c1ccccc1)c1ccccc1
InChIKey: VXVDOLVATQUNIK-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 431.53, ALogP 6.95, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nncn3C)CO[C@@H]21
InChIKey: YBVRRFZIZSLREU-IAPPQJPRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 579.64, ALogP 1.82, HBA 11, HBD 2, PSA 145.11, QED 0.16
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nnc(C)s3)CO[C@@H]21
InChIKey: GBQQHJACSVBXNY-IAPPQJPRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 596.69, ALogP 2.85, HBA 11, HBD 2, PSA 140.18, QED 0.16
Compound (SMILES): Cc1cc2cc(Nc3ccnc4cc(-c5ccc(CNCCOCCO)cc5)sc34)ccc2[nH]1
InChIKey: SJSZXGFLISXGGM-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 472.61, ALogP 5.6, HBA 6, HBD 4, PSA 82.2, QED 0.2
Compound (SMILES): O=C(O)[C@@H]1C=CCN1C(=O)CCS
InChIKey: NEKIPPRVZAZNIY-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 201.25, ALogP 0.16, HBA 3, HBD 2, PSA 57.61, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(C)cc3)CC2)cc1
InChIKey: CWVWYGJTCDBSIW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 418.52, ALogP 2.32, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: VVCUUVGFSHXLFL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.8, ALogP 10.42, HBA 4, HBD 1, PSA 64.63, QED 0.17
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: KGCZXCVHEKKOHY-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.22, ALogP 2.86, HBA 5, HBD 1, PSA 81.43, QED 0.91
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: HQFKXAQDLAZGMR-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.74, ALogP 9.64, HBA 4, HBD 1, PSA 64.63, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCOC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: CZZROJRYYDCZFC-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 447.66, ALogP 8.47, HBA 4, HBD 1, PSA 64.63, QED 0.27
Compound (SMILES): CCCCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: DLRHBYZXPMZRRW-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.47, ALogP 3.57, HBA 5, HBD 1, PSA 95.69, QED 0.46
Compound (SMILES): CCCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: YDCCVRPKBUQXHB-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.42, ALogP 2.79, HBA 5, HBD 1, PSA 95.69, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OC)c3)CC2)cc1
InChIKey: LCQNQVIUMDNDJS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 434.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): C#CCC(CC#C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AUCTYKZCPSWUEL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.35, ALogP 0.76, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): c1ccc(-n2cnc3cc4c(cc32)OCO4)cc1
InChIKey: IDYRCYDXFSHXAN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 238.25, ALogP 2.75, HBA 4, HBD 0, PSA 36.28, QED 0.65
Compound (SMILES): CC(C)OC(Cc1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)C(=O)O
InChIKey: GWIUJHBEHNTEIZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.86, ALogP 4.39, HBA 6, HBD 1, PSA 94.68, QED 0.55
Compound (SMILES): O=C(O)CCNC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: QOZKFVLJGZGBOI-CQSZACIVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 339.44, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)(CC2CCCCC2)C(=O)NO)cc1
InChIKey: VEUYFZWVWBJLBT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 355.46, ALogP 2.7, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): CCCCC(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: UVYWXUJXEFVRIM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of matrix metalloprotease-9
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 301.36, ALogP 1.53, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)C(C(=O)NO)C(C)C)cc1
InChIKey: ZUJXLCINYDKZGV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of matrix metalloprotease-1
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 287.34, ALogP 1, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): C1=C(c2ccc(CN3CCSCC3)cc2)N2CCN=C2c2ccccc21
InChIKey: OIDKHURQGVYQBG-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 361.51, ALogP 3.81, HBA 4, HBD 0, PSA 18.84, QED 0.83
Compound (SMILES): C=C1C[C@@H](/C=C/C(C)=C/C(=O)O)[C@@H](c2ccc3c(c2)C(C)(C)CCC3(C)C)C1
InChIKey: QBAULHNXDNFOSH-ZUAYEZCDSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing Retinoid X receptor RXR alpha
Measurement: EC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 378.56, ALogP 6.67, HBA 1, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): C1=C(c2ccc(CN3CCOCC3)cc2)N2CCN=C2c2ccccc21
InChIKey: JARRQWMNGRXVAY-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 345.45, ALogP 3.09, HBA 4, HBD 0, PSA 28.07, QED 0.86
Compound (SMILES): CC1CCCCN1Cc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: NEQQHVXXMSTVNA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.5, ALogP 4.63, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: NGXCMGIZCCARFM-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 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 345.22, ALogP 3.16, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)Nc2onc(C)c2C)c1
InChIKey: PJUGXSRKEDNLKM-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 280.35, ALogP 2.71, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c1Cl
InChIKey: MBUKSPHJVDZOKR-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.81, ALogP 4.1, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: HNIJOAWTFLCFJN-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human D2 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 2745 nM (pChEMBL 5.559999942779541)
Descriptors: MW 364.49, ALogP 3.3, HBA 5, HBD 1, PSA 40.1, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CN
InChIKey: ISHAKGBNYWIIMP-PXNSSMCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 353.47, ALogP 1.79, HBA 4, HBD 3, PSA 92.58, QED 0.78
Compound (SMILES): CC(C)C[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
InChIKey: BGZKIXYCRZWYDF-MRXNPFEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.93, ALogP 4.62, HBA 7, HBD 3, PSA 87.89, QED 0.51
Compound (SMILES): O=C(O)CCNC(=O)[C@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: QOZKFVLJGZGBOI-AWEZNQCLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 339.44, ALogP 0.6, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): Oc1cc2ncn(-c3ccccc3)c2cc1O
InChIKey: FUGNZKDWKNTIQF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 226.24, ALogP 2.44, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): COc1cc2ncn(-c3ccccc3)c2cc1OC
InChIKey: DQTIAPJPNNWWDC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of [32P]ATP incorporated (phosphorylation) into glutamate-tyrosine copolymer substrate by mouse platelet-derived growth factor receptor beta
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 254.29, ALogP 3.04, HBA 4, HBD 0, PSA 36.28, QED 0.72
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccs1
InChIKey: CYKYNQSFAYHHEZ-SJORKVTESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of thrombin-induced human gel-filtered platelet aggregation.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.56, ALogP 2.4, HBA 5, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): CCCCC(C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@H]3[C@H](C)CO[C@]3(O)C[C@H]12
InChIKey: QPSWVYBJANGZBF-AXHDJRLXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 436.59, ALogP 4.55, HBA 5, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): CCCCC(C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)O)[C@@]2(C)C[C@@H](C(C)C(O)O)C(=O)C=C12
InChIKey: XRJZHQPAQPJSOX-KRLZKKECSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.57, ALogP 3.63, HBA 6, HBD 3, PSA 121.13, QED 0.28