lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCC(O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 167.21, ALogP 0.64, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: KBPBCEDQPUACDU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 759.91, ALogP 5.02, HBA 8, HBD 4, PSA 153.7, QED 0.12
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: AKWKBACKRMYPRV-NQIIRXRSSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human neutrophil gelatinase, matrix metalloprotease-2
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 441.57, ALogP 3.5, HBA 4, HBD 3, PSA 100.43, QED 0.64
Compound (SMILES): COc1ccc(CC(C)N)c(OC)c1
InChIKey: DQWOZMUBHQPFFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: Affinity against 5-hydroxytryptamine 2B receptor in the isolated rat stomach fundus
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: BQOKFWQTKSZIMZ-GCJKJVERSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human neutrophil gelatinase, matrix metalloprotease-2
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 443.59, ALogP 4.03, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: IYZVLEAIOOUSGP-ARBHAYAYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1062.29
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(O)cc1
InChIKey: SJSNBTUQKPFFQU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 233.28, ALogP 0.58, HBA 6, HBD 3, PSA 100.23, QED 0.66
Compound (SMILES): CCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: PNTYAMMBWDFQRG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 317.44, ALogP 2.83, HBA 6, HBD 2, PSA 89.23, QED 0.76
Compound (SMILES): CC(C)c1[nH]c2ccccc2c1Cn1ccnc1
InChIKey: NZXGMVRYQLENHC-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.32, ALogP 3.54, HBA 2, HBD 1, PSA 33.61, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: RIWJHDIYQSQOAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 321.43, ALogP 3.12, HBA 5, HBD 2, PSA 67.07, QED 0.68
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: KPVDSHPOPXBPGL-SANMLTNESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Inhibitory activity against Cholecystokinin type A receptor
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 641.78, ALogP 3.67, HBA 8, HBD 5, PSA 180.19, QED 0.1
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIKey: ITAMRBIZWGDOHW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Mus musculus
UniProt: Q01815
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in mouse ventricular myocytes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 550.72, ALogP 5.86, HBA 7, HBD 0, PSA 69.48, QED 0.19
Compound (SMILES): C1=C(c2c[nH]cn2)c2sccc2CC1
InChIKey: VXOQWXOKZCWYOS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Tested for Binding affinity towards alpha-2B adrenergic receptor
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 202.28, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1sc(C)c2c1CCCC2c1c[nH]cn1
InChIKey: AOQYWVCOSJELMS-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards Alpha-2B adrenergic receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 232.35, ALogP 3.56, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of N-terminal GST-tagged human PDE6C expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C)C(N)=O
InChIKey: XFGSVYLLRWBKDX-JBJZNJHGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: IKXVJCGODAGFHR-JBJZNJHGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](N(C)C(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: RFRFOINVWYAOEL-WWBNSYMRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst3)
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1046.29
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of recombinant N-terminal His6-tagged KAT8 (unknown origin) expressed in Escherichia Coli BL21 DE3 cells assessed as reduction of Co A level using histone H4 substrate after 15 mins by CPM fluorescence assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WPWUFUBLGADILS-WDSKDSINSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme from rabbit lungs at pH 7.5
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 186.21, ALogP -0.59, HBA 3, HBD 2, PSA 83.63, QED 0.6
Compound (SMILES): c1cc(-c2c[nH]cn2)c2ccsc2c1
InChIKey: QRRRICPYXPJYEH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity towards alpha-2D adrenergic receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 200.27, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): C1=C(c2c[nH]cn2)c2ccsc2CC1
InChIKey: BAADWHDQAKDYLX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Binding affinity towards alpha-2D adrenergic receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 202.28, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): c1nc(C2CCCc3sccc32)c[nH]1
InChIKey: BFSPTAYUYXLBEU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22086
Assay: in vitro alpha-2C adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 204.3, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): C/C(=N\NC(N)=S)c1ccccn1
InChIKey: RIFVPOHZBSIFRL-IZZDOVSWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2 from Plasmodium falciparum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 194.26, ALogP 0.64, HBA 3, HBD 2, PSA 63.3, QED 0.41
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12
InChIKey: SAEQKQVPZNTBGL-UFXYQILXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125I]CCK-8 binding to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 695.64, ALogP 6.2, HBA 5, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist potency against cloned Metabotropic glutamate receptor 8 (mGluR-8).
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): NC(=O)c1ccc(OCCn2ccnc2)cc1
InChIKey: DVALIYTWWUIPGC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 231.25, ALogP 1.06, HBA 4, HBD 1, PSA 70.14, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1
InChIKey: BEXFBMPJEUUUPA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]-gastrin to gastric glands in guinea pig.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 423.51, ALogP 3.81, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): O=C1c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: AETJFEZDSLASSU-IXCJQBJRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity against human estrogen receptor alpha in competitive binding assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.54, ALogP 5.06, HBA 6, HBD 2, PSA 79.23, QED 0.54
Compound (SMILES): Cc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: NEUUJMRQZLDXTH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor alpha.
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 256.33, ALogP 4.29, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(F)c3)sc2c1
InChIKey: REONGODOQFAVDH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor alpha.
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 260.29, ALogP 4.12, HBA 3, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3ccc(O)cc3s2)cc1
InChIKey: GLGSXNORTCZYDV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor alpha.
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 240.33, ALogP 4.58, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2ccnc2)cc1
InChIKey: NRXVWQIGPASRKU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase using 7-methoxy-4-trifluoromethyl coumarin as substrate after 30 mins by fluorescence-based colorimetric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 284.32, ALogP 3.26, HBA 4, HBD 0, PSA 65.4, QED 0.74
Compound (SMILES): CC(N)C(O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): N#Cc1ccc([C@@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-AWEZNQCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Sc1ccccc1)OCc1ccccc1
InChIKey: LKVLCOTZWXWKQV-SGIRGMQISA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 475.57, ALogP 3.26, HBA 5, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): COc1cc(CN2CCc3c(oc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: OBMNCAYDFVMEHU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase enzyme in Mycobacterium avium.
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.42, ALogP 1.97, HBA 9, HBD 2, PSA 121.89, QED 0.68
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(Cl)cc1Cl)CC3
InChIKey: GUXRAMSKYHJDIN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase enzyme in Mycobacterium avium.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(Cl)c(Cl)c1)CC3
InChIKey: HWGBPJKQIYQYPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase enzyme in Mycobacterium avium.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): CCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: ARHDQCNCQPWFCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): N=C(N)NCCN1CCCCCCC1
InChIKey: ACGDKVXYNVEAGU-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 198.31, ALogP 0.74, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): Nc1ncc(Cc2cc(CO)cc(CO)c2)c(N)n1
InChIKey: LDJJOBOSGIJBCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 260.3, ALogP 0.22, HBA 6, HBD 4, PSA 118.28, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: MSLIBSZZLAWHQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 = 86.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 393.24, ALogP 4.74, HBA 4, HBD 2, PSA 77.81, QED 0.63
Compound (SMILES): Nc1ncc(Cc2cccc(I)c2)c(N)n1
InChIKey: LANUFFUDCPUKAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 326.14, ALogP 1.84, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: PBDJWRUCRSLDEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.26, ALogP 4.57, HBA 4, HBD 2, PSA 77.81, QED 0.63
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: ABDIOQXDBJMGHB-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase autophosphorylation
Measurement: IC50 = 122.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 450.34, ALogP 4.67, HBA 5, HBD 2, PSA 81.05, QED 0.53
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1
InChIKey: UXRWZYYMQOXLII-PPTMTGTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 516.68, ALogP 5.7, HBA 6, HBD 2, PSA 60.98, QED 0.3
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1c(Cl)cccc1Cl)CC3
InChIKey: NASYGORLJXOZGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase enzyme in Mycobacterium avium.
Measurement: IC50 > 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): COc1cc(CN2CCc3c(oc4nc(N)nc(N)c34)C2)cc(OC)c1
InChIKey: HSFPYVULWOKBHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase enzyme in Mycobacterium avium.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.4, ALogP 1.96, HBA 8, HBD 2, PSA 112.66, QED 0.73
Compound (SMILES): CC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VGKJNJDNQCLECA-MZKRTTBSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 439.51, ALogP 2.14, HBA 5, HBD 3, PSA 105.76, QED 0.49
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: VAGUZCYSBGOWIA-RQLPUAOISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GTPgammaS binding in cloned human Opioid receptor mu 1 transfected into hamster ovary cells
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 395.5, ALogP 2.53, HBA 5, HBD 2, PSA 62.16, QED 0.72
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: BELNGJAALXEXDR-JPTYMVJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GTPgammaS binding in cloned human Opioid receptor mu 1 transfected into hamster ovary cells
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 423.55, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: IPCCGVSSQPPAAN-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from vasopressin V2 receptor in human kidney tissue
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 608.57, ALogP 4.69, HBA 7, HBD 1, PSA 114.09, QED 0.34
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIKey: GSVIQADQNZROAL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of Dual specificity mitogen-activated protein kinase kinase (MEK-1)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.46, ALogP 1.43, HBA 5, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: ZKAKTJKHXAIHBA-DDXVUPJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GTPgammaS binding in cloned human Opioid receptor mu 1 transfected into hamster ovary cells
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 463.62, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.67
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 855.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: RLFSNZBLDVZMLA-MCRZJHBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: GTPgammaS binding in cloned human Opioid receptor mu 1 transfected into hamster ovary cells
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 435.56, ALogP 3.31, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Oc1ccccc1)OCc1ccccc1
InChIKey: NGAUZCRIRRLFOO-SGIRGMQISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase(HLE)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.5, ALogP 2.54, HBA 5, HBD 3, PSA 105.76, QED 0.43
Compound (SMILES): COC(=O)[C@H](COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: DYNBPLCSQQIQFD-GNLSCFOOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-end processing activity
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 611.56, ALogP 2.32, HBA 13, HBD 1, PSA 186.9, QED 0.21
Compound (SMILES): c1ccc(CC2=NCCN2)cc1
InChIKey: JIVZKJJQOZQXQB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 160.22, ALogP 1.23, HBA 2, HBD 1, PSA 24.39, QED 0.69
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12
InChIKey: MRMBZHPJVKCOMA-YJFSRANCSA-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 350.4, ALogP -1.89, HBA 7, HBD 1, PSA 102.37, QED 0.5
Compound (SMILES): NC(=O)COc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: YZGBAURBIITWIY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 273.3, ALogP 0.1, HBA 6, HBD 3, PSA 130.14, QED 0.71
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Oc1ccccc1)OCc1ccccc1
InChIKey: NGAUZCRIRRLFOO-FBLLAGFSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.5, ALogP 2.54, HBA 5, HBD 3, PSA 105.76, QED 0.43
Compound (SMILES): O=C(O)CCNC(=O)c1ccc2c(c1)C(=O)N(CCC1CCNCC1)C2
InChIKey: YAAYYZAARZCUQN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified alpha IIb beta-3 integrin
Measurement: ED50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.43, ALogP 1.24, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LFTHSVHVSCMOQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in LoVo cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.59, ALogP 5.75, HBA 8, HBD 1, PSA 88.87, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OCc1ccccc1)OCc1ccccc1
InChIKey: PSINVVCFEGJVSN-ZEVJAHDQSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 473.53, ALogP 2.68, HBA 5, HBD 3, PSA 105.76, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CC(C)N)c2c1
InChIKey: OGNJZVNNKBZFRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro inhibition of [125I]DOI binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: HTNVOFNARQMQGV-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 712.86, ALogP 2.85, HBA 9, HBD 6, PSA 209.29, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: JGBFILKSOSOQIX-SJARJILFSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 785.99, ALogP 6.44, HBA 7, HBD 4, PSA 144.47, QED 0.09
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUKQDDDIEUKMIF-WBCKFURZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 757.94, ALogP 5.66, HBA 7, HBD 4, PSA 144.47, QED 0.11
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: FOKCUERTAYBKPN-RWYGWLOXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 743.91, ALogP 5.27, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-QFZCZCNSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using U5A/U5B double-stranded DNA as substrate by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): CCCCO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: GFBNAICZWORTRP-MZKRTTBSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 439.51, ALogP 2.28, HBA 5, HBD 3, PSA 105.76, QED 0.37
Compound (SMILES): CC(C)(C)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: RHNULCWVJCENCM-JQVVWYNYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 439.51, ALogP 2.28, HBA 5, HBD 3, PSA 105.76, QED 0.55
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OCCCCCCOc3cccc4c3CC(N(CCC)CCC)CC4)c2C1
InChIKey: HLPZOVNKHVYFCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: The intrinsic activity was evaluated for its ability to inhibit forskolin-stimulated c-AMP formation mediated by cloned 5-hydroxytryptamine 1B receptor in CHO cell line
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 576.91, ALogP 8.66, HBA 4, HBD 0, PSA 24.94, QED 0.16
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: JICMCJAFBMCIIX-FBLLAGFSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 507.57, ALogP 1.94, HBA 6, HBD 3, PSA 130.67, QED 0.38
Compound (SMILES): c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
InChIKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine)
Measurement: IC50 = 5972 nM (pChEMBL 5.21999979019165)
Descriptors: MW 252.32, ALogP 5.74, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: RURHWSRXSNDSQJ-HKBQPEDESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 726.89, ALogP 3.11, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: ILXBHSJAXBREPQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 702.86, ALogP 5.91, HBA 7, HBD 3, PSA 124.6, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1Sc1ccccc1)OCc1ccccc1
InChIKey: LKVLCOTZWXWKQV-FBLLAGFSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 475.57, ALogP 3.26, HBA 5, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CNC1=O)OCc1ccccc1
InChIKey: VQAJJNPCVYMTSC-DLBZAZTESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 367.4, ALogP 1.14, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): C[C@@H]1CN(O)C(=O)[C@@H]1N
InChIKey: SKYSFPFYQBZGDC-QWWZWVQMSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory activity to inhibit [3H]glycine binding to NMDA receptor
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 130.15, ALogP -0.82, HBA 3, HBD 2, PSA 66.56, QED 0.42
Compound (SMILES): N[C@@H]1CONC1=O
InChIKey: DYDCUQKUCUHJBH-UWTATZPHSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at wild-type rat GluN1/2B expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 102.09, ALogP -1.62, HBA 3, HBD 2, PSA 64.35, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O
InChIKey: YDDGKXBLOXEEMN-IABMMNSOSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.37, ALogP 1.23, HBA 10, HBD 6, PSA 208.12, QED 0.17
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
InChIKey: HGUFODBRKLSHSI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: DRUGMATRIX: Vascular Endothelial Growth Factor (VEGF) radioligand binding (ligand: [125I] VEGF)
Measurement: Ki = 0.697 nM (pChEMBL 9.15999984741211)
Descriptors: MW 321.97, ALogP 6.2, HBA 2, HBD 0, PSA 18.46, QED 0.49
Compound (SMILES): CN1CCN(c2cccc3ccc(OCCOc4ccc5cccc(N6CCN(C)CC6)c5c4)cc23)CC1
InChIKey: DXVCDEJYEPFURE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: The intrinsic activity was evaluated for its ability to inhibit forskolin-stimulated c-AMP formation mediated by cloned 5-hydroxytryptamine 1B receptor in CHO cell line; Antagonist
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.68, ALogP 4.95, HBA 6, HBD 0, PSA 31.42, QED 0.33
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CC3
InChIKey: MLTLPVPFGWTQSN-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase enzyme in Mycobacterium avium.
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 468.47, ALogP 0.99, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: DTKJGQRHUHIVHR-UEXGIBASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.44, ALogP 1.03, HBA 6, HBD 3, PSA 122.83, QED 0.43
Compound (SMILES): C[C@H](c1ccccc1)N(CC(N)=O)C(=O)CN(C(=O)CNCCCN=C(N)N)C(c1ccccc1)c1ccccc1
InChIKey: JKHFKJGWQYBAFO-HSZRJFAPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity against hMC1R (human melanocortin receptor) using [125I]-[Nle4] alpha-MSH as radioligand
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 557.7, ALogP 1.93, HBA 5, HBD 4, PSA 160.14, QED 0.13
Compound (SMILES): N[C@H](CO)C(=O)O
InChIKey: MTCFGRXMJLQNBG-UWTATZPHSA-N
Target: Asc-type amino acid transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63116
Assay: Inhibition of asc-1 mediated [3H]-D-serine uptake in P2 fraction of rat forebrain synaptosomes after 4 mins by beta scintillation counting
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 105.09, ALogP -1.61, HBA 3, HBD 3, PSA 83.55, QED 0.39
Compound (SMILES): OCCNc1ccnc2cc(Cl)ccc12
InChIKey: RSYOSUMAMNFKSM-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 222.68, ALogP 2.29, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChIKey: QEVHRUUCFGRFIF-MDEJGZGSSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): NC1CCc2ccccc2C1
InChIKey: LCGFVWKNXLRFIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30994
Assay: The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus
Measurement: Kd = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 147.22, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.59
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: JAKBYSTWCHUQOK-NDBXHCKUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against delta opioid receptor using mouse vas deferens (MVD) assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 535.65, ALogP 0.8, HBA 6, HBD 3, PSA 150.27, QED 0.43
Compound (SMILES): NCC(=O)O
InChIKey: DHMQDGOQFOQNFH-UHFFFAOYSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at human glycine alpha-1 receptor in HEK293 cells by FMP assay
Measurement: EC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 75.07, ALogP -0.97, HBA 2, HBD 2, PSA 63.32, QED 0.42
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OWBVDAUZBZRFGZ-UMSFTDKQSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 768.97, ALogP 4.28, HBA 9, HBD 6, PSA 209.29, QED 0.05
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: DZXJXMVVPYPVPL-YTTGMZPUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 740.92, ALogP 3.5, HBA 9, HBD 6, PSA 209.29, QED 0.06
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UMQFFYQMTCKUJM-WTBLPMODSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst5)
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: SGYDRBBPYPDBRO-LAZRLQHVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst4)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1032.26
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: RWYRUUWOABTOSN-JBJZNJHGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst4)
Measurement: Kd = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: YMDVFVDSTRVRPC-DDOYJDHJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst5)
Measurement: Kd = 32.95 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1048.26
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OXPFQDPMHQMMAD-BHVANESWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 658.8, ALogP 5.83, HBA 6, HBD 3, PSA 115.37, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PMGJGWUEROWQJW-LHEWISCISA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 672.83, ALogP 5.76, HBA 6, HBD 3, PSA 115.37, QED 0.17
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: TWFDBVKIWAXYPQ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 672.83, ALogP 5.9, HBA 6, HBD 3, PSA 115.37, QED 0.16
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: LQIBGFAXEBHGIC-JBJZNJHGSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst4)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: XQOMHPQXEDJCGI-JDBXKHNRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst4)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: HMXVKJKGTQRUOL-JDBXKHNRSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst4)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OC(=O)c1ccccc1)OCc1ccccc1
InChIKey: HFXHAUDVMVAJNA-FBLLAGFSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.51, ALogP 2.32, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccccc1)CC3
InChIKey: LBCNVSANQLBTPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Inhibitory concentration was evaluated against CCRF-CEM Dihydrofolate reductase enzyme in Mycobacterium avium.
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 295.35, ALogP 1.95, HBA 6, HBD 2, PSA 94.2, QED 0.75
Compound (SMILES): CC(C)NCC(O)c1ccc(Cl)c(Cl)c1
InChIKey: VKMGSWIFEHZQRS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory concentration against beta-2-adrenergic receptor in isolated guinea pig tracheal strips
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 248.15, ALogP 3.02, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CNCCc1ccc(O)c(O)c1
InChIKey: NGKZFDYBISXGGS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): O=C(CCc1ccccc1)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YYTYMENWZQHVGX-CKOJHNACSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 515.57, ALogP 2.64, HBA 6, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: IXKLVQSHOHLDCH-NDEPHWFRSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 655.81, ALogP 3.6, HBA 8, HBD 5, PSA 180.19, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: KABZRBRZZFAAPS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25102
Assay: Antagonistic activity for inhibition of histamine H2 receptor from anesthetized rats
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 785.99, ALogP 6.57, HBA 7, HBD 4, PSA 144.47, QED 0.08