lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: YBPBIDCTKSJPFD-AAEUAGOBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 497.65, ALogP 2.3, HBA 8, HBD 4, PSA 133.05, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)Nc1n[nH]c(=S)s1
InChIKey: RRKJXTGNGHGKTN-QYTXMFFNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 565.74, ALogP 2.57, HBA 8, HBD 4, PSA 150.12, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: PNEADTFJKOWMPK-YOEHRIQHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 542.67, ALogP 2.78, HBA 8, HBD 4, PSA 145.94, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: WXEFGNPPQHTRDV-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: DNTCJTLVTZKQNR-YOEHRIQHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 505.65, ALogP 2.54, HBA 7, HBD 4, PSA 133.05, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: LOGSBACCMCSGPF-YOEHRIQHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505.65, ALogP 2.37, HBA 7, HBD 4, PSA 133.05, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: BXPQIAVWFZXLFI-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 526.07, ALogP 2.89, HBA 7, HBD 4, PSA 133.05, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NQPVYHWCSWOQOG-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 570.52, ALogP 3, HBA 7, HBD 4, PSA 133.05, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: XRDWNRBIEZYTNT-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 617.52, ALogP 2.84, HBA 7, HBD 4, PSA 133.05, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HHHCHMWEUVMQER-STJKYJJHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 427.5, ALogP 1.92, HBA 6, HBD 4, PSA 116.76, QED 0.48
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: JVHYJYRMDZDSFP-HCQDFYHWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin at pH 6.0
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 890.09, ALogP 4.05, HBA 10, HBD 9, PSA 253.07, QED 0.05
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIKey: URGZJJZACMROIV-XJBRGVOTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 826.05, ALogP 3.43, HBA 10, HBD 6, PSA 212.7, QED 0.1
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: QWBOCOHZLMYOIA-PTQLHCGHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 841.02, ALogP 2.3, HBA 11, HBD 9, PSA 265.96, QED 0.07
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C
InChIKey: OBRHZWCYAVPXND-AJUYTZQHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin activity
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 837.03, ALogP 3.39, HBA 10, HBD 8, PSA 237.28, QED 0.06
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GDWNAJGFHLZQOE-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 812.02, ALogP 3.09, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: WHOPFGFKWFYQSR-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Cynomolgus monkey plasma renin activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 747.98, ALogP 2.59, HBA 8, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C
InChIKey: DLVFMDJVJLFXDL-JLVLYQIOSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against hog plasma renin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 860.11, ALogP 3.18, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: VAFZPVTYYFBEQS-AXBVTYBQSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against hog plasma renin
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 767.97, ALogP 1.62, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CCC[C@H](N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC(C)C
InChIKey: XQQBRFKXMJQQJG-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey (Callithrix jacchus) plasma renin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 747.98, ALogP 2.29, HBA 10, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1
InChIKey: GMUXXTCOBZDVFS-DJCCSWQUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Compound is evaluated for inhibitory potency against cathepsin O2
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 585.73, ALogP 2.13, HBA 8, HBD 4, PSA 145.94, QED 0.28
Compound (SMILES): O=C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1
InChIKey: FTIOVWREOPMZPW-KJVOBPOCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Compound is evaluated for inhibitory potency against cathepsin O2
Measurement: Ki = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 619.74, ALogP 2.32, HBA 8, HBD 4, PSA 145.94, QED 0.23
Compound (SMILES): O=C(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccc2ccccc2c1)NN1CCOCC1
InChIKey: PCJKSKCBOVMYIJ-AXSJAOQOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Compound is evaluated for inhibitory potency against Cruzaine
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 719.86, ALogP 4.63, HBA 8, HBD 4, PSA 145.94, QED 0.14
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: OARVGPYQJRLYFE-IOSLPCCCSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Agonist activity at human P2X2R/P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.21, ALogP -0.97, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): COC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: YJMMQRORYCUFDF-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 870.96, ALogP 3.04, HBA 10, HBD 9, PSA 289.24, QED 0.04
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIKey: WDDPHFBMKLOVOX-DXTOWSMRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CN(CCCCCl)P(=O)(OCC1=CC(=O)c2ccccc2C1=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: VIOXADGCOMQISB-WQJRZSNASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in thymidine kinase deficient /TK cells after 2 hr treatment
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 599.94, ALogP 2.42, HBA 10, HBD 2, PSA 157.23, QED 0.21
Compound (SMILES): CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: QJSUJNHXESNBMF-MYSBTLEHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in thymidine kinase deficient /TK cells after 2 hr treatment
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 554.85, ALogP 2.12, HBA 11, HBD 2, PSA 179.37, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIKey: SRGUZQTYSHBOSF-USDNTTQMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 850.03, ALogP -0.24, HBA 10, HBD 10, PSA 337.03, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KCTPZCIBSRZWKC-QCDJWGAQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 845.95, ALogP 1.55, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(C)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: YRHRVLBXQMTKJF-KOAZTLLZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Concentration required to inhibit agonist (SFFLRR-NH2, at 3 uM) induced platelet aggregation by 50%
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 841.99, ALogP 1.72, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: XFIWUSWMYFHSHD-KHKSBARWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]-dopamine uptake at dopamine transporter.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 915.19, ALogP 4.34, HBA 10, HBD 7, PSA 228.64, QED 0.07
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCSSCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: JZBWOSXHOVOLBT-ZIZQKJAQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Effective concentration for the stimulation of Inositol Phosphate accumulation in CHO cells expressing wild-type Cholecystokinin type B receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 710.88, ALogP 2.2, HBA 8, HBD 7, PSA 212.58, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ZHRKDWCBKIOLKI-WOFUPGFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ZHRKDWCBKIOLKI-DLTAMOENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1nc2ccccc2[nH]1
InChIKey: IOSGXZKTOLVOTQ-MHDHXZMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 610.76, ALogP 3.87, HBA 6, HBD 5, PSA 153.44, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)c1nc2ccccc2[nH]1
InChIKey: GDHJQGJCKHJHHZ-NSGJQZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor assessed as inhibition of electrically-evoked contraction of guinea pig ileum
Measurement: IC50 = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 568.72, ALogP 3.7, HBA 6, HBD 5, PSA 150.36, QED 0.18
Compound (SMILES): O=C1N=C(Nc2ccccc2)N=C2C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: NKCIAXNYJIRBFY-VCKSIFHUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase (TK) assay for herpes simplex virus type 1 (HSV-1).
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.34, ALogP -0.43, HBA 8, HBD 3, PSA 119.11, QED 0.69
Compound (SMILES): NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: YULSESLRMNNQOO-FAAWYDDFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 715.36
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: USVZVGVBJINATN-FAAWYDDFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 668.47, ALogP -1.7, HBA 18, HBD 8, PSA 314.38, QED 0.11
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: CRWWKLKZKYLFQV-VSKCBFOOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 667.49, ALogP -2.19, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: PRYCKXQCDGEFFJ-CZSMCTLESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against human NK-1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 816.02, ALogP 4.26, HBA 8, HBD 4, PSA 175.94, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: XTBGOODXUVJDEK-IUFSZXBYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against human NK-1 receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 832.01, ALogP 4.22, HBA 9, HBD 4, PSA 185.17, QED 0.11
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O)[C@@H]2O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: WVAQUPKNOLTBEG-BPNJHXJVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1323.3
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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
InChIKey: NKJSZCVZUFLNNG-GASMSZCMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1485.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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(=O)O
InChIKey: RTFUEKRNLLVDTB-PXMPVZJQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1425.41
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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
InChIKey: DJTDUQMRMTXFRC-KDGQRRASSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1647.58
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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(=O)O
InChIKey: RXSDHHRIGJKEOJ-GZJBUCRJSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1499.42
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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(=O)O
InChIKey: MGULBRZEATXHGH-SJUZTQBYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1661.56
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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(=O)O
InChIKey: RTFUEKRNLLVDTB-DCHBFREDSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 4 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1425.41
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: CSVWVGRJWUUHQN-LRAUYJCASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against human NK-1 receptor transfected on CHO cells using [125I]-Tyr] SP as radioligand
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 716.84, ALogP 2.75, HBA 7, HBD 3, PSA 149.92, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: HLIHPODCOYBKPV-XZDKCQRISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against human NK-1 receptor
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 788.9, ALogP 3.22, HBA 8, HBD 4, PSA 187.22, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: UVQRCXCXWPXVHU-LLWOIICTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against human NK-1 receptor transfected on CHO cells using [125I]-Tyr] SP as radioligand
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 688.83, ALogP 3.24, HBA 5, HBD 4, PSA 143.71, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: OZQNRPOHMYPZKM-LRAUYJCASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for binding affinity against human NK-1 receptor transfected on CHO cells using [125I]-Tyr] SP as radioligand
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 702.86, ALogP 3.25, HBA 6, HBD 3, PSA 132.85, QED 0.21
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: XXBHXAMUPKFGNW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 5 mins by spectrophotometry based Ellman method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CNC1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: NAUGLCGXQTUMNB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of recombinant human nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NMJSZUFFJMVVTC-BBRMVZONSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.62, ALogP 2.23, HBA 7, HBD 4, PSA 133.05, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1n[nH]c(=S)s1
InChIKey: LBXQNROQWCXYOR-JSGCOSHPSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CPXWXSPXARFAMY-UGSOOPFHSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 548.67, ALogP 2.19, HBA 8, HBD 5, PSA 162.15, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: KXEOBTKKJDNBQP-YWZLYKJASA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 541.68, ALogP 3.39, HBA 7, HBD 4, PSA 133.05, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1n[nH]c(=S)s1
InChIKey: YPHZPHWJIIIDPD-WPRPVWTQSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 581.57, ALogP 2.93, HBA 7, HBD 4, PSA 133.05, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: BUTLOPCSKDMNBW-LRDDRELGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 509.61, ALogP 2.37, HBA 7, HBD 4, PSA 133.05, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: FBWGSUGKKLTDRD-BBRMVZONSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 534.65, ALogP 1.94, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NUHCNKSHBIFLOX-HOCLYGCPSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 548.67, ALogP 2.25, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)c(C)c1
InChIKey: OLEDPIQVUZOZBZ-WMZOPIPTSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 533.7, ALogP 3.16, HBA 7, HBD 4, PSA 133.05, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: GHEPWMPGSKBGIP-KXBFYZLASA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 541.68, ALogP 3.39, HBA 7, HBD 4, PSA 133.05, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1n[nH]c(=S)s1
InChIKey: HBSLPEMCEWWBRI-NHYWBVRUSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 560.51, ALogP 3.54, HBA 7, HBD 4, PSA 133.05, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: OMBKWZNZMXWHMG-LRDDRELGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 559.62, ALogP 3.25, HBA 7, HBD 4, PSA 133.05, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CLSZSRWILIUAGI-GUYCJALGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 521.65, ALogP 2.24, HBA 8, HBD 4, PSA 142.28, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: KXLQATQMHVLQBR-YOEHRIQHSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 548.67, ALogP 2.25, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: QULPHXDROMVDLR-LRDDRELGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 569.09, ALogP 2.6, HBA 8, HBD 5, PSA 162.15, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: IKFXTEOZLBAELL-LRDDRELGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 552.64, ALogP 2.08, HBA 8, HBD 5, PSA 162.15, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: QJVFJOYLFWWFDX-JXFKEZNVSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 584.75, ALogP 3.45, HBA 8, HBD 4, PSA 136.29, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: CRCHRLLZPJQYMX-LRDDRELGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: YBPBIDCTKSJPFD-AAEUAGOBSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.65, ALogP 2.3, HBA 8, HBD 4, PSA 133.05, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)C(=O)Nc1n[nH]c(=S)s1
InChIKey: RRKJXTGNGHGKTN-QYTXMFFNSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 565.74, ALogP 2.57, HBA 8, HBD 4, PSA 150.12, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: PNEADTFJKOWMPK-YOEHRIQHSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 542.67, ALogP 2.78, HBA 8, HBD 4, PSA 145.94, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: WXEFGNPPQHTRDV-LRDDRELGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: DNTCJTLVTZKQNR-YOEHRIQHSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 505.65, ALogP 2.54, HBA 7, HBD 4, PSA 133.05, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: LOGSBACCMCSGPF-YOEHRIQHSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 505.65, ALogP 2.37, HBA 7, HBD 4, PSA 133.05, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: BXPQIAVWFZXLFI-LRDDRELGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.07, ALogP 2.89, HBA 7, HBD 4, PSA 133.05, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NQPVYHWCSWOQOG-LRDDRELGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 570.52, ALogP 3, HBA 7, HBD 4, PSA 133.05, QED 0.29
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(I)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: XRDWNRBIEZYTNT-LRDDRELGSA-N
Target: Collagenase ColA (SINGLE PROTEIN), Bacteria
UniProt: P43153
Assay: Inhibition of Clostridium histolyticum collagenase.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 617.52, ALogP 2.84, HBA 7, HBD 4, PSA 133.05, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HHHCHMWEUVMQER-STJKYJJHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.5, ALogP 1.92, HBA 6, HBD 4, PSA 116.76, QED 0.48
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: JVHYJYRMDZDSFP-HCQDFYHWSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibition of porcine pepsin at pH 2.0
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 890.09, ALogP 4.05, HBA 10, HBD 9, PSA 253.07, QED 0.05
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C
InChIKey: OBRHZWCYAVPXND-AJUYTZQHSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of hog man plasma renin activity
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 837.03, ALogP 3.39, HBA 10, HBD 8, PSA 237.28, QED 0.06
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GDWNAJGFHLZQOE-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against hog plasma renin
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 812.02, ALogP 3.09, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: WHOPFGFKWFYQSR-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against monkey plasma renin
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 747.98, ALogP 2.59, HBA 8, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C
InChIKey: DLVFMDJVJLFXDL-JLVLYQIOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against dog plasma renin
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 860.11, ALogP 3.18, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: VAFZPVTYYFBEQS-AXBVTYBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against dog plasma renin
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 767.97, ALogP 1.62, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CCC[C@H](N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC(C)C
InChIKey: XQQBRFKXMJQQJG-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against hog plasma renin
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 747.98, ALogP 2.29, HBA 10, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1
InChIKey: GMUXXTCOBZDVFS-DJCCSWQUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Compound is evaluated for inhibitory potency against Cruzaine
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 585.73, ALogP 2.13, HBA 8, HBD 4, PSA 145.94, QED 0.28
Compound (SMILES): O=C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1
InChIKey: FTIOVWREOPMZPW-KJVOBPOCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Compound is evaluated for inhibitory potency against Cruzaine
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 619.74, ALogP 2.32, HBA 8, HBD 4, PSA 145.94, QED 0.23
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: OARVGPYQJRLYFE-IOSLPCCCSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Agonist activity at human P2X4R expressing HEK293 cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.21, ALogP -0.97, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: XFIWUSWMYFHSHD-KHKSBARWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 915.19, ALogP 4.34, HBA 10, HBD 7, PSA 228.64, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ZHRKDWCBKIOLKI-WOFUPGFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor assessed as inhibition of deltorphin-2-induced contraction of mouse vas deferens
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ZHRKDWCBKIOLKI-DLTAMOENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity at delta opioid receptor assessed as inhibition of deltorphin-2-induced contraction of mouse vas deferens
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): O=C1N=C(Nc2ccccc2)N=C2C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: NKCIAXNYJIRBFY-VCKSIFHUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase (TK) assay for herpes simplex virus type 2 (HSV-2).
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.34, ALogP -0.43, HBA 8, HBD 3, PSA 119.11, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: PRYCKXQCDGEFFJ-CZSMCTLESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for binding affinity against rat NK-1 receptor
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 816.02, ALogP 4.26, HBA 8, HBD 4, PSA 175.94, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: XTBGOODXUVJDEK-IUFSZXBYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Tested for binding affinity against rat NK-1 receptor
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 832.01, ALogP 4.22, HBA 9, HBD 4, PSA 185.17, QED 0.11
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O)[C@@H]2O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: WVAQUPKNOLTBEG-BPNJHXJVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1323.3
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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
InChIKey: NKJSZCVZUFLNNG-GASMSZCMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1485.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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(=O)O
InChIKey: RTFUEKRNLLVDTB-PXMPVZJQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1425.41
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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
InChIKey: DJTDUQMRMTXFRC-KDGQRRASSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1647.58
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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(=O)O
InChIKey: RXSDHHRIGJKEOJ-GZJBUCRJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1499.42
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)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(=O)O
InChIKey: MGULBRZEATXHGH-SJUZTQBYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 5 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1661.56