lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C(F)(F)F)c3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: MVGBVIHZEAHDJZ-RSXGOPAZSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 634.59, ALogP 1.92, HBA 12, HBD 2, PSA 158, QED 0.15
Compound (SMILES): CCc1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1
InChIKey: GJUDGMHZQOXKJL-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.94, ALogP 5.67, HBA 2, HBD 1, PSA 31.92, QED 0.62
Compound (SMILES): Cc1c(C2CCN(Cc3ccccc3)CC2)n[nH]c1-c1ccc(Cl)cc1
InChIKey: GWSJSKIZAIMZOZ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.91, ALogP 5.42, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): Cc1ccnc(N2CCN(CCC3Cn4c(-c5ccc(O)cc5)c(C)c5cccc(c54)O3)CC2)c1
InChIKey: XGXWMCQDPKEMSG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat neutrophils as inhibition of A 23,187-induced LTB4 production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 468.6, ALogP 5, HBA 6, HBD 1, PSA 53.76, QED 0.45
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)c2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: MAYLVNQSAJCEEF-XGMLMNQMSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)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: VSEYLDNPHYTJMJ-AVTOYXFISA-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1076.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(CC(=O)O)c(C(=O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: CEKLBQMULVLLTD-VMPREFPWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 585.66, ALogP 3.42, HBA 5, HBD 4, PSA 153.11, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(C(=O)O)C(=O)O)c(C(=O)O)c1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: CGOGPQNYHFBUEF-NSOVKSMOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against SH2 domain of human p60 Src tyrosine kinase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 629.67, ALogP 3.05, HBA 6, HBD 5, PSA 190.41, QED 0.19
Compound (SMILES): Cc1cc([C@@H]2CC[C@@H](C)N2C)on1
InChIKey: QLYVMMPGJQIKAB-BDAKNGLRSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 180.25, ALogP 2.14, HBA 3, HBD 0, PSA 29.27, QED 0.66
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1CNCC(C)(C)C
InChIKey: LSZXSXIVNDQCSM-URXFXBBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at cloned human delta-opioid receptor
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 423.6, ALogP 3.47, HBA 4, HBD 3, PSA 78.59, QED 0.66
Compound (SMILES): Cc1cc(C=O)c(OP(=O)(O)O)c(C=O)c1
InChIKey: NAYNUXXSJZLKPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 244.14, ALogP 1.09, HBA 4, HBD 2, PSA 100.9, QED 0.61
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N(Cc1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: ISCSNODYLBIXPQ-LJQANCHMSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 466.51, ALogP 1.72, HBA 8, HBD 2, PSA 131.47, QED 0.29
Compound (SMILES): CCCc1nc(C)n2nc(C(=O)OCC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IMOFJCBGAGUQNB-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 482.55, ALogP 4, HBA 9, HBD 1, PSA 123.84, QED 0.33
Compound (SMILES): CCCc1ncn2ncnc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NWHXXPIEUZDBOK-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.46, ALogP 3.51, HBA 7, HBD 1, PSA 97.54, QED 0.47
Compound (SMILES): CCCc1nc(C)n2nc(-c3ccccc3)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SIHMVADARGRZID-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 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 486.58, ALogP 5.49, HBA 7, HBD 1, PSA 97.54, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
InChIKey: BRRFCLVJGYVEQO-PFSRBDOWSA-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 = 2522 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.25, ALogP 2.47, HBA 5, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)c(I)c2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O
InChIKey: GJRSLVSQJOSXJL-TZYAJKAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its inhibitory potency against delta opioid receptors of Guinea pig ileum
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 771.7, ALogP 1.72, HBA 9, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CN1CCC(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIKey: HSWZTUYZQLIVNT-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 > 590 nM (pChEMBL 6.229000091552734)
Descriptors: MW 275.78, ALogP 3.54, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CC(S)C(=O)N[C@@H](CS)C(=O)O
InChIKey: ODOSCUPDIXDNHR-BKLSDQPFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 209.29, ALogP -0.2, HBA 4, HBD 4, PSA 66.4, QED 0.48
Compound (SMILES): Nc1nc(N)c2cc(/C=C/C(=O)Oc3ccccc3)ccc2n1
InChIKey: DGAFGQKBZPRSOB-VQHVLOKHSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.32, ALogP 2.41, HBA 6, HBD 2, PSA 104.12, QED 0.44
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: DWKQWJMAAYVRTO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 266.32, ALogP 2.4, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2Cl)c1C
InChIKey: CDSFIMJACVVWEX-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 286.74, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): C[C@H](CS)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: XYVFGQVIZOKXTN-KCJUWKMLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of angiotensin-converting enzyme (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 265.33, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): O=C(O)CCc1cc(O)c2n(c1=O)[C@H](C(=O)O)CC2
InChIKey: HMWIHWAAIYAMFZ-QMMMGPOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 267.24, ALogP 0.14, HBA 5, HBD 3, PSA 116.83, QED 0.71
Compound (SMILES): CCCC/N=C(\NC#N)NCCCC[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: AMKZOUFNTFUDBV-ZIXRLVEISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1374.66
Compound (SMILES): CCCc1nc(C)n2nc(COC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZOVKMWMKOPWGFN-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.54, ALogP 3.97, HBA 8, HBD 1, PSA 106.77, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC(C2)[C@@H]1C(=O)N1CCCC1
InChIKey: CMEVCFPGMWISIU-WXRRBKDZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 294.4, ALogP 2.4, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCCC1
InChIKey: DOFJKSFPLOUYMN-FLLWYEDFSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 370.47, ALogP 3.32, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CN1C2CCC1[C@@H](c1nc(-c3ccccc3)no1)[C@@H](OC(=O)c1ccc(I)cc1)C2
InChIKey: YXFZKSVBJIASMY-GHBBCFCZSA-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 = 3459 nM (pChEMBL 5.460000038146973)
Descriptors: MW 515.35, ALogP 4.52, HBA 6, HBD 0, PSA 68.46, QED 0.38
Compound (SMILES): CCCc1nc(COC)n2nc(C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OWDFGHGUFMRKTF-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.54, ALogP 3.97, HBA 8, HBD 1, PSA 106.77, QED 0.38
Compound (SMILES): CCCc1nc(C)n2nc(C(F)(F)F)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OXDGCNCMFZILFE-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 478.48, ALogP 4.84, HBA 7, HBD 1, PSA 97.54, QED 0.38
Compound (SMILES): CCCc1nc(C)n2nc(CC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OQURXDMXHCRLNC-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.54, ALogP 4.39, HBA 7, HBD 1, PSA 97.54, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCN(C)C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: MGGDNVLKPYXZIS-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 473.75, ALogP 8.81, HBA 2, HBD 2, PSA 61.44, QED 0.24
Compound (SMILES): CCCCCC(C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: RVCCLXUZFUVJRA-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 362.51, ALogP 6.16, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CCCCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)ccc1OC
InChIKey: LFTQLUFUYZHZAU-AXDNMFEOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 425.53, ALogP 4.18, HBA 5, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): O=C(c1ccccc1)c1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2s1
InChIKey: UVCZDNANYMDIHR-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 370.44, ALogP 5.15, HBA 5, HBD 2, PSA 70.67, QED 0.43
Compound (SMILES): Brc1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2s1
InChIKey: MYAXLZHMQWXDMT-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.23, ALogP 4.68, HBA 4, HBD 2, PSA 53.6, QED 0.55
Compound (SMILES): O=C(O)CCn1c(=O)n2n(c1=O)[C@H](C(=O)O)C=CC2
InChIKey: QQSIPEIBROJGNG-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 269.21, ALogP -1.52, HBA 7, HBD 2, PSA 123.53, QED 0.64
Compound (SMILES): Nc1nc(N)c2nc(COC(=O)c3ccccc3)cnc2n1
InChIKey: NNIMSHNIRHMFMH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 296.29, ALogP 0.94, HBA 8, HBD 2, PSA 129.9, QED 0.68
Compound (SMILES): CCCc1nc(C)n2nc(NC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LCVCAYHJUFCPMU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.53, ALogP 3.86, HBA 8, HBD 2, PSA 109.57, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1C(=O)N1CCCC1
InChIKey: GQNDKSLSTRGHGX-JXQTWKCFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 308.42, ALogP 2.79, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1)N1CCCC1
InChIKey: JNUXCIMICQKTPX-MYGYKHERSA-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 384.5, ALogP 3.71, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@@H]1c1cccs1)N1CCCC1
InChIKey: AAYJVJWHJJTTDQ-JCECYMMASA-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 372.53, ALogP 3.63, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCc1ccccc1)[C@@H](OC(=O)c1ccc(I)cc1)C2
InChIKey: BDMWXALBIUUNEU-NSKBAKJYSA-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 = 4602 nM (pChEMBL 5.340000152587891)
Descriptors: MW 505.35, ALogP 4.04, HBA 5, HBD 0, PSA 55.84, QED 0.45
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C)CC2)cc1
InChIKey: NLPICQLAIKGJBE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 370.47, ALogP 1.61, HBA 6, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): COC(=O)c1cccc(COC(=O)C2=C(CSc3nnnn3C)CO[C@H]3N2C(=O)[C@]3(NC(=O)Cc2ccc(O)cc2)OC)c1
InChIKey: JEHBYVVTICKDAU-IAPPQJPRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 624.63, ALogP 0.69, HBA 14, HBD 2, PSA 184.3, QED 0.13
Compound (SMILES): CC(C)OC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
InChIKey: JATPTUHWDHERKN-SJJHQCBESA-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 = 1377 nM (pChEMBL 5.860000133514404)
Descriptors: MW 457.31, ALogP 3.25, HBA 5, HBD 0, PSA 55.84, QED 0.51
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4c(n3)CCCC4)cc12
InChIKey: RAYDEKHADWSEHO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 591.22, ALogP 8.74, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): CCCc1nc(C)n2nc(C)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DSRBYBWAYNAFOZ-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 424.51, ALogP 4.13, HBA 7, HBD 1, PSA 97.54, QED 0.44
Compound (SMILES): CC(C)(CO)NCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: KJTNEZSZMBPREH-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.58, ALogP 5.44, HBA 6, HBD 4, PSA 85.86, QED 0.27
Compound (SMILES): COc1ccc(CN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KLYIBVBIKFMTRO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 434.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)OC(c1ccccc1)c1ccccc1
InChIKey: DJZKCHWTXZMPTI-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 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 430.55, ALogP 6.98, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): CCCCCCCCN(CCCCCCCC)C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: LRCFUZJFKUYJDA-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 487.77, ALogP 9.2, HBA 2, HBD 2, PSA 61.44, QED 0.22
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2)c1C
InChIKey: XZUSGIGEWAJBBM-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 252.29, ALogP 2.09, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): Cc1c(COC(=O)c2ccccc2)cnc2nc(N)nc(N)c12
InChIKey: GZOPYAIMWCUEBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.33, ALogP 1.85, HBA 7, HBD 2, PSA 117.01, QED 0.71
Compound (SMILES): O=C(CCS)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JFSNTOSBEGBZFC-LBPRGKRZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 292.36, ALogP 1.6, HBA 3, HBD 4, PSA 82.19, QED 0.61
Compound (SMILES): CCCc1nc(C)n2nc(N)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BTXRCULRNOINGZ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 425.5, ALogP 3.41, HBA 8, HBD 2, PSA 123.56, QED 0.43
Compound (SMILES): CCCc1nc(C)n2nc(S(=O)(=O)NC)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MNHSWGJSIZELRQ-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 503.59, ALogP 2.73, HBA 9, HBD 2, PSA 143.71, QED 0.33
Compound (SMILES): O=C(CCS)OC(Cc1ccccc1)C(=O)O
InChIKey: OBWQYTZSBJXFIF-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 254.31, ALogP 1.55, HBA 4, HBD 2, PSA 63.6, QED 0.6
Compound (SMILES): C=C[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
InChIKey: CQFFQKYBSCXZRX-KNIAUWFNSA-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 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): C[C@H](NP(=O)(O)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VUEMZVPEAVUVHY-JSGCOSHPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound was evaluated for the inhibition of Angiotensin I converting enzyme
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.34, ALogP 1.47, HBA 3, HBD 3, PSA 106.94, QED 0.64
Compound (SMILES): CCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: MXQMBLGAVBSISP-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 363.5, ALogP 6.13, HBA 4, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cnc4cccnc43)cc12
InChIKey: SZSNAHWJFCIUBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested in vitro for receptor binding affinity to 5-hydroxytryptamine 1A receptor in rat cortex using [3H]OH-DPAT radioligand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 305.39, ALogP 3.01, HBA 4, HBD 1, PSA 49.74, QED 0.63
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(C)CO[C@@H]21
InChIKey: AECRCVZNMPFKRY-RPBOFIJWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.49, ALogP 1.92, HBA 7, HBD 2, PSA 114.4, QED 0.36
Compound (SMILES): CC(=O)OCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: XXVZTPANYOHTEZ-GCBQAYLCSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 547.65, ALogP -0.06, HBA 7, HBD 5, PSA 185.79, QED 0.19
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-QYZOEREBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 8.47 nM (pChEMBL 8.069999694824219)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)N[C@H](CCC(=O)N1CCC[C@H]1C(=O)O)C(=O)O
InChIKey: BIYFVTFYFGFDLD-CZVYVAOFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 449.46, ALogP 0.73, HBA 6, HBD 4, PSA 162.34, QED 0.41
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: GIAZPLMMQOERPN-YUMQZZPRSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 214.26, ALogP 0.05, HBA 3, HBD 2, PSA 83.63, QED 0.69
Compound (SMILES): COc1ccc(CCN2CCC(C(=O)NO)(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: VUXKPYYMTYYYCJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 448.54, ALogP 2.06, HBA 7, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): Clc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1Cl
InChIKey: AHXZDQDPYIIPTD-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 315.2, ALogP 4.57, HBA 2, HBD 0, PSA 15.6, QED 0.75
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: QZAKHVZDCIZWMH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 464.56, ALogP 3.32, HBA 6, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIKey: BABOFBPVUSSLKA-QHCPKHFHSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.61, ALogP 3.61, HBA 6, HBD 1, PSA 72.8, QED 0.48
Compound (SMILES): c1ccc(CCCN(c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)n2ccnc2)cc1
InChIKey: VTLQAHPWBDJOFR-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 465.59, ALogP 6.02, HBA 7, HBD 2, PSA 74.66, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIKey: HQUJODHGYIPBGV-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human Cannabinoid receptor 2 expressed in CHO cells by using WIN-55212-2 Mesylate [573H] as Radioactive tracer
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.58, ALogP 2.8, HBA 7, HBD 1, PSA 82.03, QED 0.48
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: VHGFDTMMPXZRAF-HCUBDLJJSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 553.66, ALogP 1.2, HBA 6, HBD 5, PSA 168.72, QED 0.24
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4cnccc4n3)cc12
InChIKey: RYXDZKXFQIHCTB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.17, ALogP 8.41, HBA 6, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4cccnc4n3)cc12
InChIKey: SJERYQZBSTZQMD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.17, ALogP 8.41, HBA 6, HBD 1, PSA 77.24, QED 0.17
Compound (SMILES): OCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: IUNORHVEZRZFIC-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.53, ALogP 5.27, HBA 5, HBD 4, PSA 72.97, QED 0.27
Compound (SMILES): CCc1c(-c2ccc(O)cc2)c2ccc3cccc1n32
InChIKey: GBHFDPQPLXKNIU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at estrogen receptor
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 261.32, ALogP 4.47, HBA 2, HBD 1, PSA 24.64, QED 0.57
Compound (SMILES): C[C@H](NC(=O)CCS)C(=O)O
InChIKey: JIAFOCJABIEPNM-BYPYZUCNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 177.22, ALogP -0.1, HBA 3, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): O=C(O)CNC(=O)CCS
InChIKey: FSCGLKWYHHSLST-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): CCCCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: IIGPXSONGFQDMF-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.69, ALogP 8.86, HBA 4, HBD 1, PSA 64.63, QED 0.26
Compound (SMILES): C[C@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YIMJMPFFIWOIDL-UIFIKXQLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity of compound against angiotensin I converting enzyme was determined
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 436.51, ALogP 2.7, HBA 4, HBD 2, PSA 103.78, QED 0.63
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CSc3nnnn3CC(=O)O)CO[C@@H]21
InChIKey: OMVKDWDUCSMCMK-IAPPQJPRSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 624.63, ALogP 0.76, HBA 13, HBD 3, PSA 195.3, QED 0.11
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OCc3cccc(C)c3)=C(CCl)CO[C@@H]21
InChIKey: VFMQHAPKCREGHI-RPBOFIJWSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 500.94, ALogP 2.14, HBA 7, HBD 2, PSA 114.4, QED 0.25
Compound (SMILES): COc1cccc2sc([C@H]3CCN(C[C@H](O)COc4cccc5[nH]ccc45)[C@@H](C)C3)cc12
InChIKey: CBTPCFLJYTWCHA-FHWLQOOXSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 450.6, ALogP 5.4, HBA 5, HBD 2, PSA 57.72, QED 0.4
Compound (SMILES): CC(/C=C/C1=C(c2ccc3c(c2)C(C)(C)CCC3(C)C)CCC1)=C\C(=O)O
InChIKey: VYBMNAKWMZVNRX-WDWAOICLSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective potency in transcriptional activation assay in CV-1 cells expressing retinoic acid receptor RAR beta
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.53, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(/C=C/[C@@H]1CCC[C@@H]1c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: HOAYGRVRYIUNNV-KNPWSOMWSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.55, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CCCC/N=C(\NC#N)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](CCCCNC(=O)c1cccnc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: IVNGTVBGBSRJND-OCWVAJRQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 1537.8
Compound (SMILES): CO/N=C(\C)[C@H](Cc1ccccc1)NC(=O)c1c(C)n(CCN2CCOCC2)c2c(OC)cccc12
InChIKey: VTBUVHHJKDPVNT-DCDUZGPOSA-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 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 492.62, ALogP 3.65, HBA 7, HBD 1, PSA 77.32, QED 0.35
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H](Cc3ccccc3)C(C)=O)c(C)n(CCN3CCOCC3)c12
InChIKey: ORYZQSPEDMNVGN-QHCPKHFHSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.58, ALogP 3.22, HBA 6, HBD 1, PSA 72.8, QED 0.53
Compound (SMILES): C[Si](C)(C)c1ccc(C2=Cc3ccccc3C3=NCCN23)cc1
InChIKey: JYVHOEBHYXKEKU-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.5
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: SSXIQTVYWYXTPL-BHYZAODMSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human Serine protease chymase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 642.69, ALogP 2.49, HBA 12, HBD 2, PSA 158, QED 0.11
Compound (SMILES): c1ccc(NCCN(c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)n2cccc2)cc1
InChIKey: TUGBVZCJQUNZOM-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.59, ALogP 6.1, HBA 7, HBD 3, PSA 73.8, QED 0.25
Compound (SMILES): COc1ccc(OC)c(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: AVJYQOKXESFSHO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.37, ALogP 2.17, HBA 8, HBD 2, PSA 122.58, QED 0.67
Compound (SMILES): CCN(CC)C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: XAPYFZQBOIOVBH-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 319.45, ALogP 4.52, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): OCCOCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: FTHVRWNSFRDQNV-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 458.59, ALogP 5.29, HBA 6, HBD 4, PSA 82.2, QED 0.21
Compound (SMILES): OCCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: MDSJWBBQCSEPDO-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 5.66, HBA 5, HBD 4, PSA 72.97, QED 0.24
Compound (SMILES): COc1cccc2c(C(=O)NC3CC(C)(C)CCC3(C)C)cn(CCN3CCOCC3)c12
InChIKey: NGZFHFGSCIGBSV-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.62, ALogP 4.32, HBA 5, HBD 1, PSA 55.73, QED 0.73
Compound (SMILES): COc1cccc2c(C(=O)N[C@@H](C)Cc3ccccc3)cn(CCN3CCOCC3)c12
InChIKey: ZWVXIQUWRIEKDM-IBGZPJMESA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 421.54, ALogP 3.34, HBA 5, HBD 1, PSA 55.73, QED 0.61
Compound (SMILES): CCCCCCCCCCC(C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIKey: KIYOCCXOZZANBO-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 433.63, ALogP 8.08, HBA 4, HBD 1, PSA 64.63, QED 0.32
Compound (SMILES): CCc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: JXCXAVJWSVRLGZ-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 359.25, ALogP 3.42, HBA 4, HBD 1, PSA 72.2, QED 0.91
Compound (SMILES): CCc1ccc(CC)c(S(=O)(=O)Nc2onc(C)c2C)c1
InChIKey: ZVVDJHXVMSJPFJ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 308.4, ALogP 3.22, HBA 4, HBD 1, PSA 72.2, QED 0.92
Compound (SMILES): C[C@H](NC(C(=O)O)C1CCCN1C(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VIHKIBSMMVVAFW-PXZKZTPFSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 417.46, ALogP 0.8, HBA 5, HBD 3, PSA 127.25, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(Cl)c2C)c1Br
InChIKey: UXPAHOXAMUURFG-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.64, ALogP 3.51, HBA 4, HBD 1, PSA 72.2, QED 0.9
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1Br
InChIKey: WBNIPOYXTLRYMD-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 362.16, ALogP 2.45, HBA 6, HBD 1, PSA 115.34, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(Br)cc2)c1Br
InChIKey: QGJVRRXWJMLVMT-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.06, ALogP 3.31, HBA 4, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): Cc1c(CO)cnc2nc(N)nc(N)c12
InChIKey: YYQGALGCAWKAKY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 205.22, ALogP -0.01, HBA 6, HBD 3, PSA 110.94, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)C1=NCCN1C(c1ccc(C(C)(C)C)cc1)=C2
InChIKey: PNHLLULWMDGENR-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 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 316.45, ALogP 4.87, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(C2=Cc3ccc(Cl)cc3C3=NCCN23)cc1
InChIKey: RIUGQGXKSXIENE-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 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 336.87, ALogP 5.21, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): COc1cc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: BAGKYHYPCLBURO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 384.39, ALogP 2.18, HBA 9, HBD 2, PSA 131.81, QED 0.61
Compound (SMILES): OCc1ccc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
InChIKey: FQINJZOKZQVKKN-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 372.45, ALogP 5.08, HBA 5, HBD 3, PSA 73.83, QED 0.41
Compound (SMILES): c1csc(-c2cc3ncnc(Nc4ccc5[nH]ccc5c4)c3s2)c1
InChIKey: YXIIIHIHDBMOTL-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.46, ALogP 5.64, HBA 5, HBD 2, PSA 53.6, QED 0.44