lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: ASUNSLBCCFVKJD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 696.83, ALogP 5.25, HBA 12, HBD 2, PSA 171.59, QED 0.15
Compound (SMILES): Cn1c(=O)c2nc(-c3cccnc3)[nH]c2n(C)c1=O
InChIKey: XUYWNICQFANXQY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.25, ALogP 0.02, HBA 6, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: VFHCWZOOWGZTFF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.42, ALogP 4.59, HBA 5, HBD 3, PSA 117.42, QED 0.42
Compound (SMILES): O=C(N[C@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-HXBUSHRASA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1O
InChIKey: RIJBDOXTEPVDPJ-APSNUPSMSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf1 kinase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 502.16, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): CCCCCCC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: CQGUKDZSAPDCJL-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.44, ALogP 4.05, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-]
InChIKey: HWVIRUSPVVRQOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=7.5
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 724.99, ALogP 8.23, HBA 8, HBD 0, PSA 133.38, QED 0.05
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VADSOILOUXGLQQ-XMMPIXPASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 6.22, HBA 2, HBD 3, PSA 73.57, QED 0.25
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M4
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccc(N)cc1)C2C(=O)O
InChIKey: APSXUHZDZKOQMG-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-dopamine uptake at dopamine transporter.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 304.35, ALogP 1.36, HBA 5, HBD 2, PSA 92.86, QED 0.65
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)[N+]2(C)C
InChIKey: NRJDVMYLISHSNW-CIDNJEQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-dopamine uptake at dopamine transporter.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 318.39, ALogP 2.01, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): NC1=NCCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MGQKPZVSWAKTTK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.8, HBA 6, HBD 3, PSA 112.71, QED 0.44
Compound (SMILES): NC1=NCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: USRGEBOLBAUWHB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.41, HBA 6, HBD 3, PSA 112.71, QED 0.47
Compound (SMILES): CCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: XWZIZWWEAJZAMO-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.34, ALogP 2.37, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): CCCCCCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: KYTLMUVGULFASG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 364.45, ALogP 3.93, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccccc1
InChIKey: MKJHQNPSJUWWHN-HSZRJFAPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.51, ALogP 5.46, HBA 2, HBD 4, PSA 80.35, QED 0.22
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: VRFHDRZAAWMJKZ-NBGIEHNGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes under unblocked condition
Measurement: ED50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 421.59, ALogP 4.91, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: BEIQTGVHNZJBMA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 430.3, ALogP 3.86, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PQVFCLMXCUWYFV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 4.23, HBA 4, HBD 4, PSA 110.21, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-WGTDLESSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was measured using [3H]- DAGO against Opioid receptor mu 1 of rat brain
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): O=C1NC(=O)C(COCc2ccccc2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: DDHOTWKNHXEMKO-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of matrilysin, Matrix metalloprotease-7
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.43, ALogP 3.3, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): CC(=N)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: HQPGNMVVNXSKCR-LJQANCHMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 343.43, ALogP 4.43, HBA 2, HBD 4, PSA 80.35, QED 0.32
Compound (SMILES): Nc1ncc(Cc2ccc(OCCCCN3C(=O)c4ccccc4C3=O)cc2)c(N)n1
InChIKey: LXOVGKBHKVGVOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 417.47, ALogP 2.69, HBA 7, HBD 2, PSA 124.43, QED 0.43
Compound (SMILES): CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XPKNJXWMMWULIE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.35, ALogP 4.46, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): CN1CCN=C1N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HSOCJKVGABNCFC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): O=C1NCCN1CCN1CCN(C2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: NPJJUFNUABZHLO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 431.99, ALogP 2.99, HBA 5, HBD 1, PSA 43.75, QED 0.81
Compound (SMILES): Cc1ccccc1-c1cn(-c2ccccc2)c2ncnc(N)c12
InChIKey: CWUGNRVNSPIEKA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src kinase (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.37, ALogP 3.98, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): COc1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: KOFGCEDKGQUYDQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: BKTYEOBBEGICIU-AREMUKBSSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 461.61, ALogP 6.75, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): CCCCCCC1(c2ccccc2)C(=O)NC(=O)NC1=O
InChIKey: LWBGXTORWSRDHX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 288.35, ALogP 2.26, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CCc1sc(N)nc1-c1ccccc1
InChIKey: JPFFDVPXYBZEPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 204.3, ALogP 2.95, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: UTWJCPYPHXPKCM-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity for Prostanoid EP4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.72, HBA 5, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): O=C(NO)c1cc(O)c(O)c(O)c1
InChIKey: XZPJXKWQNHZMNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 integrase (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P89582
Assay: Inhibitory concentration of compound against 3' processing of HIV-2 integrase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 185.13, ALogP -0.08, HBA 5, HBD 5, PSA 110.02, QED 0.24
Compound (SMILES): CCCCCCCCOc1ccc(CC2(C)C(=O)NC(=O)NC2=O)cc1
InChIKey: UXMLHHOBOIXMAT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 360.45, ALogP 3.34, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 integrase (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P89582
Assay: Inhibitory concentration of compound against 3'-processing of HIV-2 integrase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCO)cc1
InChIKey: WGNQPAWFLWLKBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Tested for inhibition of protein tyrosine kinase Csk phosphorylation in intact cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Cc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: JQFLCIIQNZIBOE-ONFJWMFVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Affinity for Prostanoid EP4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.6, ALogP 4.01, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCOP(=O)(CCc1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: DWFUVVZGNJNHKO-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.4, ALogP 3.39, HBA 4, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O
InChIKey: BMIZBCVEHSUUNO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 93957 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 234.17, ALogP 1.55, HBA 5, HBD 2, PSA 113.56, QED 0.6
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2nccnc2CC1C(=O)NO
InChIKey: JFMSSTVXWKCAJH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 392.35, ALogP 1.27, HBA 7, HBD 2, PSA 113.88, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha5-beta1 adhesion to K562 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Cl)c1)cn2-c1ccccc1
InChIKey: KKYWVNPRFIJNKB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.78, ALogP 4.32, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): COc1cccc(-c2cn(-c3cccc(CO)c3)c3ncnc(N)c23)c1
InChIKey: DHKJMXHLKKNTKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 346.39, ALogP 3.17, HBA 6, HBD 2, PSA 86.19, QED 0.59
Compound (SMILES): CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SUBJAJAOVHMPAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [3H]spiperone binding to Dopamine receptor D3 in bovine cortex
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): CC(=O)C1=C(NNC(=O)c2ccccn2)[C@@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12
InChIKey: BNHBAAWGODPKCE-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against disintegration (reversal of strand transfer)of HIV-1 integrase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 463.45, ALogP 1.9, HBA 9, HBD 4, PSA 154.92, QED 0.3
Compound (SMILES): O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 integrase (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P89582
Assay: Inhibitory concentration of compound against 3'-processing of HIV-2 integrase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.23, ALogP 1.13, HBA 8, HBD 6, PSA 164.75, QED 0.28
Compound (SMILES): CCCc1c(OCCCCOc2cccc(C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SVBBMAZHJYPQMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.52, ALogP 6.38, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: KGUVBHLPMGERAT-NIYFSFCBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 374.42, ALogP 3.64, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC
InChIKey: VTTZSIFCKKPQTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=8.0
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 725.12, ALogP 8.72, HBA 4, HBD 0, PSA 59.08, QED 0.06
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1
InChIKey: MDPXBTVEVMPBMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCCc1c(OCCCCOc2cccc(OC(C)(C)C(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: CNAGWDCLNROSMI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 503.6, ALogP 6.93, HBA 6, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YVXIYVAUZBEBGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta receptor
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf1 kinase
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampal membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNCTYOZUGJEKBK-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 487.39, ALogP 4.97, HBA 5, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Ability to block the adherence of leukocyte function-associated antigen-1 (LFA-1) expressing JY-8 cells and intercellular adhesion molecule (ICAM-1) by 50% in absence of serum
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(OC(F)(F)F)cc1
InChIKey: GLRQVFXONJDZOI-HSZRJFAPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.5, ALogP 6.36, HBA 3, HBD 4, PSA 89.58, QED 0.16
Compound (SMILES): CC(C)(C)NC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VFJFHKSDNUMTES-HXUWFJFHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.94, HBA 2, HBD 4, PSA 85.6, QED 0.38
Compound (SMILES): Cn1c(=O)c2nc(-c3cccnc3)[nH]c2n(C)c1=O
InChIKey: XUYWNICQFANXQY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.25, ALogP 0.02, HBA 6, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: VFHCWZOOWGZTFF-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.42, ALogP 4.59, HBA 5, HBD 3, PSA 117.42, QED 0.42
Compound (SMILES): O=C(N[C@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-HXBUSHRASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-ZIHBUVQPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): COc1ccccc1-c1cc(/C=C2\C(=O)Nc3ncc(Br)cc32)cc(Br)c1O
InChIKey: RIJBDOXTEPVDPJ-APSNUPSMSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 502.16, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.47
Compound (SMILES): CCCCCCC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: CQGUKDZSAPDCJL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 380.44, ALogP 4.05, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CC1(c2ccc(Oc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: RTBMLCLTYAPKIF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 310.31, ALogP 2.1, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-]
InChIKey: HWVIRUSPVVRQOV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration of compound against acetylcholinesterase from human erythrocytes at pH=8.0
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 724.99, ALogP 8.23, HBA 8, HBD 0, PSA 133.38, QED 0.05
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: VADSOILOUXGLQQ-XMMPIXPASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 488.51, ALogP 6.22, HBA 2, HBD 3, PSA 73.57, QED 0.25
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M5
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC1=NCCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MGQKPZVSWAKTTK-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.8, HBA 6, HBD 3, PSA 112.71, QED 0.44
Compound (SMILES): NC1=NCCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: USRGEBOLBAUWHB-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.41, HBA 6, HBD 3, PSA 112.71, QED 0.47
Compound (SMILES): CCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: XWZIZWWEAJZAMO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 308.34, ALogP 2.37, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccccc1
InChIKey: MKJHQNPSJUWWHN-HSZRJFAPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 405.51, ALogP 5.46, HBA 2, HBD 4, PSA 80.35, QED 0.22
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)[C@@H](C)C1
InChIKey: VRFHDRZAAWMJKZ-NBGIEHNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to stimulate binding to delta-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes, blocked with 20 nM naltrindole (NTI)
Measurement: ED50 = 3591 nM (pChEMBL 5.449999809265137)
Descriptors: MW 421.59, ALogP 4.91, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: BEIQTGVHNZJBMA-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 430.3, ALogP 3.86, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): N=C1NCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PQVFCLMXCUWYFV-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 4.23, HBA 4, HBD 4, PSA 110.21, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-WGTDLESSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The binding affinity was measured using [3H]- U-69593 against Opioid receptor kappa 1 of rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): O=C1NC(=O)C(COCc2ccccc2)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: DDHOTWKNHXEMKO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 416.43, ALogP 3.3, HBA 5, HBD 2, PSA 93.73, QED 0.58
Compound (SMILES): CC(=N)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: HQPGNMVVNXSKCR-LJQANCHMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 343.43, ALogP 4.43, HBA 2, HBD 4, PSA 80.35, QED 0.32
Compound (SMILES): CN(C)NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XPKNJXWMMWULIE-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.35, ALogP 4.46, HBA 5, HBD 3, PSA 86.36, QED 0.46
Compound (SMILES): CN1CCN=C1N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HSOCJKVGABNCFC-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 511.41, ALogP 4.63, HBA 6, HBD 2, PSA 89.93, QED 0.5
Compound (SMILES): COc1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: KOFGCEDKGQUYDQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: BKTYEOBBEGICIU-AREMUKBSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 461.61, ALogP 6.75, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: UTWJCPYPHXPKCM-HOPUUNBDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Affinity for Prostanoid TP receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.72, HBA 5, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): O=C(NO)c1cc(O)c(O)c(O)c1
InChIKey: XZPJXKWQNHZMNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 integrase (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P89582
Assay: Inhibitory concentration of compound against strand transfer of HIV- integrase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 185.13, ALogP -0.08, HBA 5, HBD 5, PSA 110.02, QED 0.24
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 2 integrase (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P89582
Assay: Inhibitory concentration of compound against strand transfer of of HIV-2 integrase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Tested for inhibition of protein tyrosine kinase Csk phosphorylation in intact cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCO)cc1
InChIKey: WGNQPAWFLWLKBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Cc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: JQFLCIIQNZIBOE-ONFJWMFVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Affinity for Prostanoid TP receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.6, ALogP 4.01, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O
InChIKey: BMIZBCVEHSUUNO-UHFFFAOYSA-N
Target: DNA replication ATP-dependent helicase/nuclease DNA2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51530
Assay: Competitive inhibition of nuclease activity of flag-tagged recombinant DNA2 (unknown origin) expressed in 293T cells using [32P]-labeled flap DNA substrate incubated for 15 mins by denaturing PAGE method based Lineweaver-Burk plot analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 234.17, ALogP 1.55, HBA 5, HBD 2, PSA 113.56, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of ICAM-1 transfected CHO cell adhesion to integrin alphaL-beta2 of human JY cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): COc1cccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)c1
InChIKey: JSPJGKUIWGWCRE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 316.36, ALogP 3.68, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CCCc1c(OCCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: SUBJAJAOVHMPAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: POZFPYZCVYTCQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibition of [3H]DTG binding to sigma receptor in rat hippocampus
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 381.5, ALogP 3.25, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.42, ALogP 2.99, HBA 6, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 322.23, ALogP 1.13, HBA 8, HBD 6, PSA 164.75, QED 0.28
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)[P@](C)(=O)c1ccccc1
InChIKey: KGUVBHLPMGERAT-NIYFSFCBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease 9
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 374.42, ALogP 3.64, HBA 3, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CNCCO)c1
InChIKey: MDPXBTVEVMPBMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Tested for inhibition of protein tyrosine kinase Csk phosphorylation in intact cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIKey: DECIPOUIJURFOJ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.31, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCCc1c(OCCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YVXIYVAUZBEBGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.57, ALogP 6.7, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21
InChIKey: NXNQLECPAXXYTR-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 275.31, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): O=C(NCCN1CCN(C2CCCc3ccccc32)CC1)c1ccccc1
InChIKey: GFORNYWGPFXWHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to 5-hydroxytryptamine 1C receptor of pig choroid Plexus
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.5, ALogP 3.11, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNCTYOZUGJEKBK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 487.39, ALogP 4.97, HBA 5, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): O=C(O)C1CCCN(c2ccccc2Sc2ccc(C3CC3C(=O)NCCCN3CCCC3=O)c(Cl)c2Cl)C1
InChIKey: CYHYOQQJILLXPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: 50% inhibition of JY-8 cell adhesion to ICAM-1 via leukocyte function-associated antigen-1 (LFA-1) with 50% FBS
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 590.57, ALogP 5.68, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): Cn1c(=O)c2nc(-c3cccnc3)[nH]c2n(C)c1=O
InChIKey: XUYWNICQFANXQY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.25, ALogP 0.02, HBA 6, HBD 1, PSA 85.57, QED 0.67
Compound (SMILES): NC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: VFHCWZOOWGZTFF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 526.42, ALogP 4.59, HBA 5, HBD 3, PSA 117.42, QED 0.42
Compound (SMILES): O=C(N[C@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-HXBUSHRASA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Protein kinase C epsilon
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17