lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: VOSZMHUDIZCKMU-OIFRRMEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 745.95, ALogP 3.75, HBA 9, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: YIFNBZPGRUKKJO-XFCANUNOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 739.92, ALogP 3.69, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): NC1(C(=O)O)CCC1
InChIKey: FVTVMQPGKVHSEY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 115.13, ALogP -0.05, HBA 2, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y11)
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 523.25, ALogP -1.51, HBA 14, HBD 7, PSA 262.06, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: The compound was evaluated for antagonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 4 (P2Y4)
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.14, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1
InChIKey: CAGHBXQSDLNCES-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition concentration against HIV-1 protease
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.7, ALogP 3.87, HBA 6, HBD 2, PSA 99.54, QED 0.3
Compound (SMILES): N[C@@H]1CCN(O)C1=O
InChIKey: HCKUBNLZMKAEIN-GSVOUGTGSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 116.12, ALogP -1.06, HBA 3, HBD 2, PSA 66.56, QED 0.4
Compound (SMILES): CCCC(=O)NCC1CCc2c(OC)ccc3cccc1c23
InChIKey: SMRKRRHFONITLX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(NC(C1CC1)C1CC1)OCCCc1c[nH]cn1
InChIKey: JSBRDBGYQNHTTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 263.34, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UEOONTWSLSXFNF-LQSFIQEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1331.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-MDGGNSRKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 1319.59
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for its binding affinity against Opioid receptor mu 1 subtype in guinea pig brain (minus cerebellum) using [3H]-DAGO as radioligand.
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(CCS(C)(=O)=O)c1c[nH]cn1)C2
InChIKey: RWWVMSRMQBBNKT-ORQKKFJMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 616.85, ALogP 3.55, HBA 6, HBD 2, PSA 129.3, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@]1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OFTCNSAONABMAO-UDZIJMSCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of Forskolin-Stimulated Adenylyl Cyclase in CHO cells expressing Opioid receptor kappa 1
Measurement: EC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1345.62
Compound (SMILES): O=C(NC(c1ccccc1)C1CCCCC1)OCCCc1c[nH]cn1
InChIKey: HRBGUFPRCCRUJW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.46, ALogP 4.39, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: QIHLUZAFSSMXHQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
InChIKey: XKVDTEPESVJNPJ-NGXZDTIWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 459.61, ALogP 3.41, HBA 4, HBD 2, PSA 94.91, QED 0.7
Compound (SMILES): CC(C)(C)CCOCCCN1CCCCC1
InChIKey: ZTYVJNYCCVFJGR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 227.39, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-RASJMTDNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Tested against human uterine OT receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: UWKMFEOQWPCWLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for human M4 cloned muscarinic receptor subtype expressed in CHO-K1 cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 715.04, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): COc1ccccc1CC(=N)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIKey: VWBOQFANCXZMAU-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Inhibitory activity against Tachykinin receptor 1 in guinea pig brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.57, ALogP 5.11, HBA 3, HBD 1, PSA 53.39, QED 0.44
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NC1CN3CCC1CC3)C2
InChIKey: RRGFYPFFXNYKFX-MBCNDWFISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 554.8, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: VLGYXUZBVKQWQO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)C2CC2)s1
InChIKey: CQZZCFVTEOJWAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn kinase
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 335.82, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Oc1nc(-c2ccccn2)nc2ccccc12
InChIKey: QLWDRAMFFJADEJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 223.24, ALogP 2.4, HBA 4, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): O=C(NC(c1ccccc1)C1CC1)OCCCc1c[nH]cn1
InChIKey: AISUIUPQHGHDCK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 299.37, ALogP 3.22, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccccc3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: WIUDTZXSQKGXHD-ZUHKWECKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibition of Cytochrome P450 3A4
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 720.79, ALogP 3.26, HBA 9, HBD 4, PSA 132.19, QED 0.17
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21
InChIKey: GJJAFPBCJBFVII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.57, ALogP 2.03, HBA 10, HBD 1, PSA 118.73, QED 0.34
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: POFRSIZMPZFXPB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.52, ALogP 2.02, HBA 9, HBD 1, PSA 109.5, QED 0.38
Compound (SMILES): CCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: UAMCGXVVAUEEEU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibitory activity against radioligand [3H]-nisoxatine binding to norepinephrine transporter (NET) in rat cortical tissue
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 287.4, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C#CCOC(=O)C1=CCCN(C)C1
InChIKey: SPHRJZBOFYIKMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to cloned human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21
InChIKey: COCSQCRETSHJCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 485.54, ALogP 3.23, HBA 7, HBD 1, PSA 83.72, QED 0.39
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: SYLBCDWZFLYHIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2)
Measurement: IC50 = 2439 nM (pChEMBL 5.610000133514404)
Descriptors: MW 486.53, ALogP 2.62, HBA 8, HBD 1, PSA 96.61, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)n(C)c1=O.O=C(O)/C=C/C(=O)O
InChIKey: WKFCYPFWSNYPKN-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound is evaluated for in vitro receptor binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.61, ALogP 3.37, HBA 7, HBD 0, PSA 65.06, QED 0.41
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
InChIKey: RFTWMVGLYKJUCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: HECAWZFPXYNICY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Affinity for human M4 cloned muscarinic receptor subtype expressed in CHO-K1 cells
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 687.07, ALogP 8.59, HBA 6, HBD 0, PSA 31.42, QED 0.16
Compound (SMILES): CC(C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N(C)C
InChIKey: MJVPVUAVZUCLJO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 343.3, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(O)C[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-XMMPIXPASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of vasopressin induced calcium immobilization in human V1a receptor expressing cells
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): CN1CCCC1C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: UOAOMCIHXQMCHQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: OUSYTGMUXWLOBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.5, ALogP 5.29, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): O=C(O)CC[C@@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: BVJZPAJDRJEDNQ-RUZDIDTESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of vasopressin induced calcium immobilization in human V1a receptor expressing cells
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 536.65, ALogP 6.98, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CCO)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: LPRXEIRYCWHTSZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of vasopressin induced calcium immobilization in human V1a receptor expressing cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 508.64, ALogP 6.5, HBA 4, HBD 2, PSA 69.64, QED 0.31
Compound (SMILES): CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12
InChIKey: LYLASWLQCMKZAT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Binding affinity to MAT2a (unknown origin) assessed as dissociation constant by ITC analysis
Measurement: Kd = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 350.85, ALogP 4.31, HBA 4, HBD 0, PSA 33.43, QED 0.55
Compound (SMILES): O=C(O)CC[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: BVJZPAJDRJEDNQ-VWLOTQADSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of vasopressin induced calcium immobilization in human V1a receptor expressing cells
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 536.65, ALogP 6.98, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): NC(=O)c1ccc(C(=O)O)cc1
InChIKey: JMHSCWJIDIKGNZ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-(2-D-Ala)[Tyrosy1-3,5-]-DELTORPHIN II from Sprague-Dawley rat brain membrane delta opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.15, ALogP 0.48, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of SETD8 in HEK293T cells assessed as reduction in H4K20me level after 2 to 3 days by Western blot analysis
Measurement: EC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): O=C1/C(=N/CCc2cc(Br)c(O)c(Br)c2)C=C(O)c2cccnc21
InChIKey: VTOWHMMNCQGARC-DEDYPNTBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 452.1, ALogP 4.09, HBA 5, HBD 2, PSA 82.78, QED 0.74
Compound (SMILES): CN1CC2(CN3CCC2CC3)OC1=O
InChIKey: PCLJPJDFFBIZIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: binding affinity in rat hippocampi against alpha7 nicotinic receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 196.25, ALogP 0.53, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of vasopressin induced calcium immobilization in human V1a receptor expressing cells
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): O=C1C(Cl)=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21
InChIKey: CHHRKUIAZMOQCW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.79, ALogP 3.22, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): COc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: FVGVYAMTXQUAFY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 333.86, ALogP 4.29, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CSc1sc(C(=O)O)c2c1C(=O)CCC2
InChIKey: YUEPFPUBEDTMTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.32, ALogP 2.69, HBA 4, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): Cn1nc(-c2cncs2)c2ccccc2c1=O
InChIKey: KYHISOZRMVLEAX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in rat platelet
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 243.29, ALogP 2.06, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: CFDNUNSOUUFTQO-HPMAGDRPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: Compound was evaluated for antagonistic activity towards Tachykinin receptor 2 at guinea pig trachea
Measurement: Kd = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 760.92, ALogP 0.19, HBA 8, HBD 8, PSA 219.49, QED 0.15
Compound (SMILES): NC1(C(=O)O)CC1
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 101.11, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): O=C1C(Cl)=C(NC2CCc3ccccc32)C(=O)c2ncccc21
InChIKey: QNVSFGNOGHOYKE-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.77, ALogP 3.19, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ncccc21
InChIKey: TUWOPVCIIBKUQS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 228.03, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): O=C1C(NCCN2CCOCC2)=C(Cl)C(=O)c2ncccc21
InChIKey: LGTBDMBBPVNDSZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OLQFKFSAJNUOPT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Ki value was evaluated against Angiotensin II receptor, type 1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 524.67, ALogP 7.25, HBA 4, HBD 3, PSA 96.25, QED 0.21
Compound (SMILES): NC1(C(=O)O)CCC1
InChIKey: FVTVMQPGKVHSEY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 115.13, ALogP -0.05, HBA 2, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity against phospholipase C coupled rat P2Y purinoceptor 12 (P2Y12)
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 523.25, ALogP -1.51, HBA 14, HBD 7, PSA 262.06, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35811
Assay: The compound was evaluated for antagonist activity against phospholipase C coupled recombinant rat P2Y purinoceptor 4 (P2Y4)
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 484.14, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): O=S1(=O)N(Cc2ccccc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccccc1
InChIKey: CAGHBXQSDLNCES-ZRTHHSRSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 574.7, ALogP 3.87, HBA 6, HBD 2, PSA 99.54, QED 0.3
Compound (SMILES): N[C@@H]1CCN(O)C1=O
InChIKey: HCKUBNLZMKAEIN-GSVOUGTGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 116.12, ALogP -1.06, HBA 3, HBD 2, PSA 66.56, QED 0.4
Compound (SMILES): CCCC(=O)NCC1CCc2c(OC)ccc3cccc1c23
InChIKey: SMRKRRHFONITLX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity for melatonin receptor type 1B, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(NC(C1CC1)C1CC1)OCCCc1c[nH]cn1
InChIKey: JSBRDBGYQNHTTK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.34, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its binding affinity against Opioid receptor delta 1 subtype in guinea pig brain (minus cerebellum) using [3H]DADLE as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: QIHLUZAFSSMXHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
InChIKey: XKVDTEPESVJNPJ-NGXZDTIWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tissue
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 459.61, ALogP 3.41, HBA 4, HBD 2, PSA 94.91, QED 0.7
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: UWKMFEOQWPCWLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Affinity for human muscarinic acetylcholine receptor M5 subtype expressed in CHO-K1 cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 715.04, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): COc1ccccc1CC(=N)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIKey: VWBOQFANCXZMAU-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Inhibitory activity against Tachykinin receptor 1 in rat brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 438.57, ALogP 5.11, HBA 3, HBD 1, PSA 53.39, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: VLGYXUZBVKQWQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)C2CC2)s1
InChIKey: CQZZCFVTEOJWAW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 335.82, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C1(C)CC1
InChIKey: YOPFEILWVOUSFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for pKi at Histamine H3 receptor of rat cerebral cortex synaptosomes
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 251.33, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Oc1nc(-c2ccccn2)nc2ccccc12
InChIKey: QLWDRAMFFJADEJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.24, ALogP 2.4, HBA 4, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccccc3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: WIUDTZXSQKGXHD-ZUHKWECKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: In vitro inhibition of Cytochrome P450 2D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 720.79, ALogP 3.26, HBA 9, HBD 4, PSA 132.19, QED 0.17
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21
InChIKey: GJJAFPBCJBFVII-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.57, ALogP 2.03, HBA 10, HBD 1, PSA 118.73, QED 0.34
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: POFRSIZMPZFXPB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.52, ALogP 2.02, HBA 9, HBD 1, PSA 109.5, QED 0.38
Compound (SMILES): C#CCOC(=O)C1=CCCN(C)C1
InChIKey: SPHRJZBOFYIKMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21
InChIKey: COCSQCRETSHJCO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 485.54, ALogP 3.23, HBA 7, HBD 1, PSA 83.72, QED 0.39
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: SYLBCDWZFLYHIX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 486.53, ALogP 2.62, HBA 8, HBD 1, PSA 96.61, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)n(C)c1=O.O=C(O)/C=C/C(=O)O
InChIKey: WKFCYPFWSNYPKN-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound is evaluated for in vitro receptor binding affinity against Dopamine receptor D2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.61, ALogP 3.37, HBA 7, HBD 0, PSA 65.06, QED 0.41
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: HECAWZFPXYNICY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Affinity for human muscarinic acetylcholine receptor M5 subtype expressed in CHO-K1 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 687.07, ALogP 8.59, HBA 6, HBD 0, PSA 31.42, QED 0.16
Compound (SMILES): CC(C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N(C)C
InChIKey: MJVPVUAVZUCLJO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.3, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CN1CCCC1C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: UOAOMCIHXQMCHQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): NC(=O)c1ccc(C(=O)O)cc1
InChIKey: JMHSCWJIDIKGNZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from Dunkin-Hartley guinea pig brain membrane kappa opioid receptor incubated for 30 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.15, ALogP 0.48, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of wild type NSD2 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): O=C1/C(=N/CCc2cc(Br)c(O)c(Br)c2)C=C(O)c2cccnc21
InChIKey: VTOWHMMNCQGARC-DEDYPNTBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.1, ALogP 4.09, HBA 5, HBD 2, PSA 82.78, QED 0.74
Compound (SMILES): CN1CC2(CN3CCC2CC3)OC1=O
InChIKey: PCLJPJDFFBIZIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: binding affinity in rat forebrain against alpha4-beta2 nicotinic receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 196.25, ALogP 0.53, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CSc1sc(C(=O)O)c2c1C(=O)CCC2
InChIKey: YUEPFPUBEDTMTC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 242.32, ALogP 2.69, HBA 4, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): Cn1nc(-c2cncs2)c2ccccc2c1=O
InChIKey: KYHISOZRMVLEAX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in rat whole blood
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 243.29, ALogP 2.06, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: CFDNUNSOUUFTQO-HPMAGDRPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 760.92, ALogP 0.19, HBA 8, HBD 8, PSA 219.49, QED 0.15
Compound (SMILES): NC1(C(=O)O)CC1
InChIKey: PAJPWUMXBYXFCZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 101.11, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): O=C1C(Cl)=C(NC2CCc3ccccc32)C(=O)c2ncccc21
InChIKey: QNVSFGNOGHOYKE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 324.77, ALogP 3.19, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ncccc21
InChIKey: TUWOPVCIIBKUQS-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 228.03, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OLQFKFSAJNUOPT-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Ki value was evaluated against Angiotensin II receptor, type 2
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 524.67, ALogP 7.25, HBA 4, HBD 3, PSA 96.25, QED 0.21
Compound (SMILES): NC1(C(=O)O)CCC1
InChIKey: FVTVMQPGKVHSEY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 115.13, ALogP -0.05, HBA 2, HBD 2, PSA 63.32, QED 0.5
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
InChIKey: NLTUCYMLOPLUHL-KQYNXXCUSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity against recombinant human P2X purinoceptor 1 (P2X1 )
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 523.25, ALogP -1.51, HBA 14, HBD 7, PSA 262.06, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: PGAVKCOVUIYSFO-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: The compound was evaluated for agonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 6 (P2Y6)
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 484.14, ALogP -2.5, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): N[C@@H]1CCN(O)C1=O
InChIKey: HCKUBNLZMKAEIN-GSVOUGTGSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 116.12, ALogP -1.06, HBA 3, HBD 2, PSA 66.56, QED 0.4
Compound (SMILES): CCCC(=O)NCC1CCc2c(OC)ccc3cccc1c23
InChIKey: SMRKRRHFONITLX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Kappa-opioid receptor agonist potency in vitro using rabbit vas deferens(LVD) preparation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: QIHLUZAFSSMXHQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.45, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
InChIKey: XKVDTEPESVJNPJ-NGXZDTIWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Displacement of [3H]vasopressin from vasopressin V1a receptor in rat liver tissue
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 459.61, ALogP 3.41, HBA 4, HBD 2, PSA 94.91, QED 0.7
Compound (SMILES): COc1ccccc1CC(=N)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIKey: VWBOQFANCXZMAU-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30548
Assay: Inhibitory activity against Tachykinin receptor 1 in mouse brain using [125I]-labeled Boltan-Hunter substance P as radioligand
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 438.57, ALogP 5.11, HBA 3, HBD 1, PSA 53.39, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: VLGYXUZBVKQWQO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)C2CC2)s1
InChIKey: CQZZCFVTEOJWAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of Hck kinase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.82, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C1(C)CC1
InChIKey: YOPFEILWVOUSFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 251.33, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.76