lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNCCSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: GWRBKPRAYCIQIZ-IDYIDUIGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity of human Somatostatin receptor type 2 (hsst2) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 1145.42
Compound (SMILES): CCN(CC)c1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIKey: ZXRDUXWLWTXVEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 464.99, ALogP 4.76, HBA 4, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): CCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: JMSHBDSUSOGKTP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from ERbeta after 4 hrs by scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.7, ALogP 7.71, HBA 5, HBD 1, PSA 49.77, QED 0.22
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN)c2)cc1
InChIKey: XFKVLKLCLYJKNF-MZNJEOGPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki ~ 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 458.56, ALogP 3.25, HBA 5, HBD 4, PSA 131.29, QED 0.22
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(-c2cccc(CN)c2)cc1)[C@@H](Cc1cccc(C(=N)N)c1)C(=O)OC
InChIKey: HRFYZCXIKRLPMS-JWQCQUIFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 472.59, ALogP 3.64, HBA 5, HBD 4, PSA 131.29, QED 0.2
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSSCCN(CC(N)=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: CAVUPJAIIXVCRJ-HXWGMKPQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity of human Somatostatin receptor type 2 (hsst2) by the displacement of [125I]- Tyr11 somatostatin-14 in CHO-K1 cells
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1102.35
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1N(C)C
InChIKey: PJUIHPOKHRKRJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 436.93, ALogP 3.98, HBA 4, HBD 1, PSA 48.47, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cnco3)n2)CC1
InChIKey: IWSQYCLFGIYRMU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatum using YM-09151-2 as a radioligand
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 463.34, ALogP 4.78, HBA 5, HBD 1, PSA 71.26, QED 0.57
Compound (SMILES): Oc1ccc(CC2NCCc3ccccc32)cc1O
InChIKey: VWTDJIDABVMGQN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound has been evaluated for its binding affinity towards Dopamine transporter by displacing the radioligand [3H]GBR-12935 (1.0 nM) in rat striatal synaptosomes.
Measurement: Ki = 21490 nM (pChEMBL 4.670000076293945)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: KLMQBRFDQLZSNK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of relaxation activities of DNA topoisomerase I with respect to pBR322 DNA
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.35, ALogP 2.42, HBA 8, HBD 8, PSA 179.58, QED 0.3
Compound (SMILES): CC[C@@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-UWVGGRQHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CC(C)(C)O/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: GIEYLMAGASWTCQ-VYHVLRCFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 306.84, ALogP 3.93, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CO/N=C1\CN2CC[C@@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-YYLCCNLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): CN(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: JFMVGTHZMQOEEU-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 37960 nM (pChEMBL 4.420000076293945)
Descriptors: MW 282.34, ALogP 2.39, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(F)cc3)n2)s1
InChIKey: PKHXJWYQMRFPTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 300.36, ALogP 4.1, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CN(C)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: GFSSPOGZPVYEQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.45, ALogP 4, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): COc1c2ccoc2cc2oc(C)cc(=O)c12
InChIKey: NZVQLVGOZRELTG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 230.22, ALogP 2.86, HBA 4, HBD 0, PSA 52.58, QED 0.64
Compound (SMILES): Cc1nc(C)c(-c2ccnc(N)n2)s1
InChIKey: CTFDMGIBHFQWKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 206.27, ALogP 1.8, HBA 5, HBD 1, PSA 64.69, QED 0.77
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(O)cc2)n1
InChIKey: MUSBOHKPZFHPFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 299.36, ALogP 2.94, HBA 7, HBD 3, PSA 96.95, QED 0.64
Compound (SMILES): COc1c2occc2c(OC)c2c(=O)cc(C)oc12
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.24, ALogP 2.86, HBA 5, HBD 0, PSA 61.81, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIKey: REWFZVQOGXANSR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase extracted from human U937 cells by TRAP assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 380.36, ALogP 3.01, HBA 6, HBD 6, PSA 139.12, QED 0.38
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: DYTKVFHLKPDNRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 328.36, ALogP 3.14, HBA 8, HBD 2, PSA 119.86, QED 0.56
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccccc3F)n2)s1
InChIKey: HOKDXVAONYXHJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 300.36, ALogP 4.1, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCCCl
InChIKey: VFWCMGCRMGJXDK-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 92.57, ALogP 2.03, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): ClC(Cl)(Cl)Cl
InChIKey: VZGDMQKNWNREIO-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 153.82, ALogP 2.55, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): C=CCNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: QHFPQUQWXGDVKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.42, ALogP 4.16, HBA 8, HBD 2, PSA 105.87, QED 0.37
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1
InChIKey: AXAQVNRYNMCZCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 342.38, ALogP 3.6, HBA 8, HBD 2, PSA 105.87, QED 0.54
Compound (SMILES): Cc1nc(N(C)C)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: AHXBVGBTNPVUAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 356.41, ALogP 3.63, HBA 8, HBD 1, PSA 97.08, QED 0.55
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N[C@@H](CCN)C(N)=O)N[N+](=O)[O-]
InChIKey: KUZKVXUOMSVPOA-BQBZGAKWSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Binding affinity against bovine brain nNOS (neuronal).
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.34, ALogP -3.28, HBA 7, HBD 7, PSA 215.28, QED 0.07
Compound (SMILES): COC(=O)[C@@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1
InChIKey: DRSRVBDYFUDJCK-CHWSQXEVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.41, ALogP -0.7, HBA 7, HBD 5, PSA 172.47, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C
InChIKey: GCYXWQUSHADNBF-AAEALURTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP1 receptor expressed in BHK cells
Measurement: Kd = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 3355.72
Compound (SMILES): CCC(C)O
InChIKey: BTANRVKWQNVYAZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 74.12, ALogP 0.78, HBA 1, HBD 1, PSA 20.23, QED 0.49
Compound (SMILES): CCC(=O)CC
InChIKey: FDPIMTJIUBPUKL-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 86.13, ALogP 1.38, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCC(c2ccccc2)c2ccccc2)C1
InChIKey: QZJCKWFHBYEESM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 448.01, ALogP 6.14, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): Clc1ccccc1Cl
InChIKey: RFFLAFLAYFXFSW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 147, ALogP 2.99, HBA 0, HBD 0, PSA 0, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNC(N)=O
InChIKey: BYVRLIUFCGUMSP-XYFQYJLHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity for NK1 receptor binding sites in human lymphoma IM9 cells by using [125I]-Bolton-Hunter substance P as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 581.76, ALogP 3.98, HBA 5, HBD 5, PSA 151.65, QED 0.19
Compound (SMILES): C=CCCC
InChIKey: YWAKXRMUMFPDSH-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 70.14, ALogP 1.97, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: OTMLAWRVLMYMDF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 313.39, ALogP 3.4, HBA 7, HBD 3, PSA 82.96, QED 0.64
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(O)cc3)n2)s1
InChIKey: GDZTURHUKDAJGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 298.37, ALogP 3.67, HBA 6, HBD 2, PSA 70.93, QED 0.72
Compound (SMILES): CCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: VSVKLTLXHHNTOE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.74, ALogP 2.67, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): CCOC(=O)NCc1cccc(-c2ccc(C(=O)N[C@H](C)[C@@H](Cc3cccc(C(=N)N)c3)C(=O)OC)cc2)c1
InChIKey: HWDFQBTYYIFXJG-NIYFSFCBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 530.63, ALogP 4.03, HBA 6, HBD 4, PSA 143.6, QED 0.17
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(CN(C)C)c2)cc1
InChIKey: ZJLGVOCDZQCUOZ-NIYFSFCBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 486.62, ALogP 3.85, HBA 5, HBD 3, PSA 108.51, QED 0.23
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: HGMVCCYVQGIANG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.41, ALogP 3.79, HBA 7, HBD 3, PSA 82.96, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2CCO
InChIKey: AFGOFEFLRMONQO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 346.39, ALogP 3.47, HBA 6, HBD 2, PSA 86.19, QED 0.58
Compound (SMILES): NCCn1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: SEEYJJMTIMDRNQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 32340 nM (pChEMBL 4.489999771118164)
Descriptors: MW 345.41, ALogP 3.43, HBA 6, HBD 2, PSA 91.98, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CNOC1
InChIKey: FZLOALBUJDUYTI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 373.42, ALogP 3.55, HBA 7, HBD 2, PSA 87.22, QED 0.57
Compound (SMILES): CC(C)N(Cc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2)C(C)C
InChIKey: NHMRNEWBXOBCLY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 12590 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.89, ALogP 3.73, HBA 4, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): CCN(CC)Cc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: DXHZIQQVBBPMDE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.84, ALogP 2.95, HBA 4, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C/C(C)=C/C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-YOQJXIMRSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Inhibition of binding to retinoid A receptor RAR beta
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: BFGLBNDSHKPMMN-WAIKUNEKSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Compound was evaluated for the inhibitory activity against Activated protein C
Measurement: Ki > 18500 nM (pChEMBL 4.732999801635742)
Descriptors: MW 472.55, ALogP 2.89, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): Cc1nc(C)c(-c2ccnc(N(C)C)n2)s1
InChIKey: OXXITOAERUPUMS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.33, ALogP 2.28, HBA 5, HBD 0, PSA 41.91, QED 0.8
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccccc3Cl)n2)s1
InChIKey: NMLXMRMDZYTEQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.82, ALogP 4.61, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): NCc1ccccc1NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIKey: NELRAXFUVXHFQP-NSHDSACASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory activity against Inducible nitric oxide synthase (iNOS)
Measurement: Ki = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 309.37, ALogP -0.24, HBA 6, HBD 5, PSA 157.62, QED 0.14
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1cccc(F)c1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: IWEYVTFOHKCWJN-ABYGYWHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibitory activity against cloned human Tachykinin receptor 3 in CHO cells labeled with [125I][MePhe7]-NKB
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 546.66, ALogP 5.12, HBA 4, HBD 4, PSA 122.55, QED 0.23
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCCc1cccc(N)c1)N[N+](=O)[O-]
InChIKey: JUCBPCYBZJHEEP-ZDUSSCGKSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: Ki = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 323.4, ALogP -0.4, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCCc1ccccc1N)N[N+](=O)[O-]
InChIKey: UUWMPNWLGHAODZ-LBPRGKRZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 323.4, ALogP -0.4, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)N)s2)C(=O)N(C)C2CCCC2)cc1
InChIKey: NOQGDMXLBYPABF-FQEVSTJZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its inhibitory activity against bovine trypsin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 476.67, ALogP 3.28, HBA 5, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): CCN1CC[C@]23Cc4[nH]c5ccccc5c4C[C@H]2[C@H]1Cc1ccc(OC)c(O)c13
InChIKey: FMNRIXJRUJNSBN-HCYUJWNOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE radioligand from Opioid receptor delta 1
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 388.51, ALogP 4.19, HBA 3, HBD 2, PSA 48.49, QED 0.69
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: NVKFKYFEFLFZKJ-AGILITTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE radioligand from Opioid receptor delta 1
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.48, ALogP 2.91, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CNc1nc(C)c(-c2ccnc(Nc3cccc(O)c3)n2)s1
InChIKey: XNKSRGHGPSHYIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 313.39, ALogP 3.4, HBA 7, HBD 3, PSA 82.96, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCOCC1
InChIKey: BCWVVERKADMJGG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 386.46, ALogP 4.82, HBA 6, HBD 1, PSA 75.19, QED 0.54
Compound (SMILES): CCCCCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: XYUNGPDLSILKBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.82, ALogP 3.84, HBA 3, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C(=N)N)s3)C(=O)N(C)C3CCCC3)ccc2c1
InChIKey: LWKKBNUBVJLVAR-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its inhibitory activity against bovine trypsin
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 514.67, ALogP 3.48, HBA 6, HBD 3, PSA 125.58, QED 0.3
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIKey: YKHAVNMQBIVOJX-WAIKUNEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 472.55, ALogP 2.89, HBA 5, HBD 4, PSA 148.36, QED 0.21
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccccc3)n2)s1
InChIKey: CKJOPHUBYHDSMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3cccc(Cl)c3)n2)s1
InChIKey: CPJICALSLDLRJP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 316.82, ALogP 4.61, HBA 5, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: ZJXPIYMBAUBDDE-UHFFFAOYSA-M
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against Guinea pig membrane LTB4 Receptor.
Measurement: Ki = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 360.46, ALogP 3.59, HBA 6, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: WMBWREPUVVBILR-WIYYLYMNSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Compound was evaluated for its inhibitory activity against recombinant rat SE(squalene epoxidase)
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 458.38, ALogP 2.23, HBA 11, HBD 8, PSA 197.37, QED 0.21
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3
InChIKey: OMHXWRGUGZGUGA-XSBVVTFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE radioligand from Opioid receptor delta 1
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.55, ALogP 3.69, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): NCc1cccc(NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])c1
InChIKey: PSBOGDNWXSYPPJ-NSHDSACASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory activity against Inducible nitric oxide synthase (iNOS)
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.37, ALogP -0.24, HBA 6, HBD 5, PSA 157.62, QED 0.14
Compound (SMILES): Clc1ccc(CN/C(=N\C2CCCCC2)SCCCc2c[nH]cn2)cc1
InChIKey: DOPOFWDDERLSPU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]histamine from human H3 receptor expressed in HEK293 cells after 1 to 1.5 hrs by scintillation counting
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 390.98, ALogP 5.21, HBA 3, HBD 2, PSA 53.07, QED 0.39
Compound (SMILES): OC1CCCC1
InChIKey: XCIXKGXIYUWCLL-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 86.13, ALogP 0.92, HBA 1, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CCc1cc(OC)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: SUFAPEAJTKSDGK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against human neutrophil Receptor
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 348.45, ALogP 3.39, HBA 6, HBD 2, PSA 93.15, QED 0.64
Compound (SMILES): CNc1nccc(-c2sc(C)nc2C)n1
InChIKey: RPXWUUDZINQPTJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibitory activity against human CDK4 (Cyclin dependent kinase 4)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 220.3, ALogP 2.26, HBA 5, HBD 1, PSA 50.7, QED 0.84
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCCc1ccccn1)N[N+](=O)[O-]
InChIKey: ZEOGTPSUGNOPIO-NSHDSACASA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory activity against Inducible nitric oxide synthase (iNOS)
Measurement: Ki = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 309.37, ALogP -0.58, HBA 6, HBD 4, PSA 144.49, QED 0.15
Compound (SMILES): NC(=O)c1cccc(/C=C/C(=O)c2ccccn2)c1
InChIKey: TZKMLMALVICOQC-BQYQJAHWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.27, ALogP 2.08, HBA 3, HBD 1, PSA 73.05, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cccc(C(N)=O)c2)cc1
InChIKey: WGXAQIXVNJOMNH-BJMVGYQFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 281.31, ALogP 2.69, HBA 3, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2cccc(C(N)=O)c2)cc1
InChIKey: LBGYCHWWYVAIGE-IZZDOVSWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity using H1HeLa cells (ATCC) infected with HRV-14
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 294.35, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): CCCCCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: DBTJJXJARBMHKJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand binding to Leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 404.56, ALogP 4.95, HBA 6, HBD 2, PSA 93.15, QED 0.43
Compound (SMILES): CCc1cc(OCCC(C)C)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: ZMNJLAATVYEDKJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand binding to Leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 404.56, ALogP 4.81, HBA 6, HBD 2, PSA 93.15, QED 0.47
Compound (SMILES): CCc1cc(OCc2ccc(F)cc2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: GILGQXBFWKPFLF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand binding to Leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.54, ALogP 5.1, HBA 6, HBD 2, PSA 93.15, QED 0.38
Compound (SMILES): CCc1cc(OC2CCCC2)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: UEGUJZWRPOZMQB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand binding to Leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 109.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.54, ALogP 4.71, HBA 6, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCCO
InChIKey: AGUIGLQOXXRHOB-QVWWMRLHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P51144
Assay: Inhibitory activity against Tachykinin receptor 2 in membranes prepared from hamster urinary bladder labeled with [125 I] NKA
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 553.74, ALogP 4.69, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): NCCc1cccc(NC[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])c1
InChIKey: XKEXJCQCLMJQEB-LBPRGKRZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 323.4, ALogP -0.2, HBA 6, HBD 5, PSA 157.62, QED 0.13
Compound (SMILES): CCc1cc(OC(C)C)c(O)cc1OCCCCCC(C)(C)c1nn[n-]n1.[Na+]
InChIKey: XKSIYVSJMFBKAH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was evaluated for receptor binding against [3H]LTB4 radioligand binding to Leukotriene B4 receptor in guinea pig lung membrane binding assay
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 376.5, ALogP 4.17, HBA 6, HBD 2, PSA 93.15, QED 0.57
Compound (SMILES): CCOc1cc(CC)c(OCCCCCC(C)(C)c2nn[n-]n2)cc1O.[Na+]
InChIKey: BKJYIYRSAQYCPV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity against human neutrophil Receptor.
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 362.47, ALogP 3.78, HBA 6, HBD 2, PSA 93.15, QED 0.59
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: JZCHSDMDWRLIOG-OPAMFIHVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.51, ALogP 3.18, HBA 5, HBD 3, PSA 118.16, QED 0.29
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: ULAOEVZLPBIGAQ-ABYGYWHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 510.68, ALogP 4.85, HBA 4, HBD 4, PSA 122.55, QED 0.26
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2
InChIKey: XMOCLSLCDHWDHP-IUODEOHRSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.27, ALogP 1.25, HBA 7, HBD 6, PSA 130.61, QED 0.44
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCCCCc2ccccc2)C1
InChIKey: WQPYOTZEECMDDI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.96, ALogP 5.33, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LNLPBDFBYNOLAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: In vitro inhibition of Syk protein tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.42, ALogP 3.53, HBA 5, HBD 5, PSA 101.82, QED 0.39
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccncc2)cc1
InChIKey: GRCGTSQMJBJUHW-OPAMFIHVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 430.51, ALogP 3.18, HBA 5, HBD 3, PSA 118.16, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2C)cc1
InChIKey: QAILDCHYMLYEOM-VGOFRKELSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 445.54, ALogP 2.61, HBA 4, HBD 3, PSA 109.15, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccccn2)cc1
InChIKey: GAIPEMIZEAGHFH-IIBYNOLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.51, ALogP 3.18, HBA 5, HBD 3, PSA 118.16, QED 0.29
Compound (SMILES): CC(C)[C@H](OC(=O)N[C@](C)(Cc1ccccc1F)C(=O)NCCCCCCCNC(N)=O)c1ccccc1
InChIKey: ZAYADERDILOEBG-ABYGYWHVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards human Tachykinin receptor 3 stably expressed in CHO cells using [125I][MePhe7]-NKB as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 528.67, ALogP 4.99, HBA 4, HBD 4, PSA 122.55, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+](C)c2)cc1
InChIKey: VDWLLTYWDMMTPR-UZUQRXQVSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 445.54, ALogP 2.61, HBA 4, HBD 3, PSA 109.15, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2[O-])cc1
InChIKey: ZFKAPCBYMXUEHN-IIBYNOLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): CCS(=O)(=O)Nc1cccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)c1
InChIKey: APHPLOYRLDEZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Binding affinity towards 5-HT1A receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 463.6, ALogP 1.78, HBA 6, HBD 1, PSA 93.27, QED 0.44
Compound (SMILES): CC(Cl)Cl
InChIKey: SCYULBFZEHDVBN-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 98.96, ALogP 1.81, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2c[nH]cn2)cc1
InChIKey: ZUQNNGDCZDYLMV-AUUYWEPGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor IIa
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 419.49, ALogP 2.51, HBA 5, HBD 4, PSA 133.95, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)c2ccc3ccccc3c2)CCc2ccccc21
InChIKey: QYPQPHZJHKGOLX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.53, ALogP 4.26, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CO/N=C1\CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-CMWRLFAESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): Clc1ccc([C@@H]2CCN3C/C(=N\OCc4ccccc4)C2C3)cc1
InChIKey: DFQUNPJCRZACIT-DCDOZRBTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 340.85, ALogP 4.33, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCNCC1
InChIKey: HDNBYWUROCXFTK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 385.47, ALogP 4.4, HBA 6, HBD 2, PSA 77.99, QED 0.54
Compound (SMILES): CN1CCN([C@H]2CC[C@@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-ZRZAMGCNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): CO/N=C1/CN2CC[C@H](c3ccc(Cl)cc3)C1C2
InChIKey: UXYPLFVCIANMBF-QQHLJPRWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 264.76, ALogP 2.76, HBA 3, HBD 0, PSA 24.83, QED 0.77
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)[C@H](C2)[C@@H]1Cc1c([nH]c2ccccc12)C3
InChIKey: FQUAMQVHJRRKLA-IQOKHDRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE radioligand from Opioid receptor delta 1
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 374.48, ALogP 3.8, HBA 3, HBD 2, PSA 48.49, QED 0.68
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O
InChIKey: CANZROMYQDHYHR-UHFFFAOYSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-YHBQERECSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src protein tyrosine kinase
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(OCC)ccc1-2
InChIKey: CIGLLASOKXAMLS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 329.36, ALogP 2.03, HBA 6, HBD 0, PSA 73.66, QED 0.8
Compound (SMILES): CCCCC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: NYHQSWXKALTJCU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 2865 nM (pChEMBL 5.539999961853027)
Descriptors: MW 331.8, ALogP 3.48, HBA 4, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): CC(=O)c1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2
InChIKey: FABYOVQWDMCGIB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 33834 nM (pChEMBL 4.46999979019165)
Descriptors: MW 289.72, ALogP 2.31, HBA 4, HBD 0, PSA 55.2, QED 0.76
Compound (SMILES): CC[C@H](CO)NCCN[C@@H](CC)CO
InChIKey: AEUTYOVWOVBAKS-AOOOYVTPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: HPRLAWOHFRYBFS-IBURTVSXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE radioligand from Opioid receptor delta 1
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 388.47, ALogP 3.1, HBA 4, HBD 2, PSA 57.72, QED 0.67
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CC#N)OCO3)c1Cl
InChIKey: HOLYODVKNMQCLH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 480.91, ALogP 3.55, HBA 9, HBD 2, PSA 143.55, QED 0.54
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1C)OCO2
InChIKey: LTAJIUUAOOWVSJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.34, HBA 9, HBD 2, PSA 136.83, QED 0.53
Compound (SMILES): CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1
InChIKey: LDDQGFAZPOJMQP-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by clotting test
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 422.57, ALogP 0.4, HBA 5, HBD 4, PSA 156.9, QED 0.23
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c3n(c2=O)CCCc2ccncc2-3)n1
InChIKey: SRAWBNFSMIHBEM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Positive allosteric modulation of GABAA alpha3 (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 386.48, ALogP 4.35, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C(=O)OCCCc2ccccc2)C1
InChIKey: PKDKAGWKUOJCLX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA binding to dopamine transporter of rat brain synaptosomes
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.91, ALogP 4.55, HBA 3, HBD 0, PSA 29.54, QED 0.55