lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)NCCCCC(NC(=O)C(CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](N)[C@@H](C)CC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)CC)C(N)=O
InChIKey: DBYPHWOUILHZPB-KJONAJJBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration required for inhibition of HIV-1 integrase mediated strand transfer
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 7486.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIKey: PEEGTDLCSQGWIL-GTKRZRNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity against delta opioid receptor of mouse vas deferens assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 776.94, ALogP 3.63, HBA 8, HBD 6, PSA 206.18, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChIKey: FBNUABHYHZWIRY-GTKRZRNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity against delta opioid receptor of mouse vas deferens assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 777.92, ALogP 4.23, HBA 8, HBD 6, PSA 200.39, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VCIZJJJUWBAPMR-CRNKYVSFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Activity at human MC1R by cAMP accumulation in SaoS2 cells
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 697.8, ALogP -0.36, HBA 7, HBD 10, PSA 251.87, QED 0.06
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), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
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), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
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), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
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), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 568.72, ALogP 3.7, HBA 6, HBD 5, PSA 150.36, QED 0.18
Compound (SMILES): C#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: AQSXPZRJLDMJIN-DJLDLDEBSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: The compound was tested for inhibition of dTMP synthetase from Lactobacillus casei
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 332.2, ALogP -1.72, HBA 7, HBD 4, PSA 151.08, QED 0.38
Compound (SMILES): Cl.Cl.NCc1nc2ccccc2[nH]1
InChIKey: HAEYZZSSSUIZAN-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.18, ALogP 1.02, HBA 2, HBD 2, PSA 54.7, QED 0.63
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 HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.34, ALogP -0.43, HBA 8, HBD 3, PSA 119.11, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N(C)C)cc(C)nc34)c2Cl)cc1.Cl.Cl
InChIKey: UWFWDMUHOKXGRZ-RPVSWQTKSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 634.56, ALogP 5.65, HBA 6, HBD 2, PSA 103.87, QED 0.22
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl
InChIKey: QMNWXHSYPXQFSK-KLXURFKVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  6.51 nM (pChEMBL 8.185999870300293)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cc(N(C)C)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl.Cl
InChIKey: BWYMXSFNCKZNAY-CWQUOYFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of specific binding of [3H]BK at 1 nM to human bradykinin receptor B2 expressed in CHO cells by 50%.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 648.59, ALogP 5.99, HBA 6, HBD 1, PSA 95.08, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: ZYECEUZMVSGTMR-LBDWYMBGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 697.75, ALogP 0.38, HBA 9, HBD 8, PSA 290.34, QED 0.03
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@]1(C)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LAUJHHDMVNOAOD-CPJTVBMOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.45, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@]1(C)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LAUJHHDMVNOAOD-SQIXAUHQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX
Measurement: Ki = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 399.45, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.48
Compound (SMILES): C[C@@]1(n2cnc3c(NC4CCCC4)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: NENOABRBUVWXMP-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Affinity to Adenosine A3 receptor of rat testis membrane using [3H](R)-PIA with 150 nM DPCPX
Measurement: Ki = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 349.39, ALogP -0.03, HBA 9, HBD 4, PSA 125.55, QED 0.61
Compound (SMILES): NC(=O)c1coc([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: ZDPNWKLPQYGRKA-OFBRYVQJSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2
Measurement: Ki = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 652.4, ALogP -2.17, HBA 18, HBD 8, PSA 327.52, QED 0.1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 1
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)C(F)(F)P(=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: UJHDGCFBTZKGCD-DVEZZWKBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 703.47, ALogP -1.6, HBA 18, HBD 8, PSA 318.04, QED 0.1
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 1 (IMPDH type I)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 667.49, ALogP -2.19, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1
InChIKey: FBADGFAFBYNXNM-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 429.28, ALogP -0.13, HBA 9, HBD 4, PSA 194.22, QED 0.27
Compound (SMILES): CC(=O)N(C(=O)CSc1ccccc1)[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: FBIHQPGILFXUBP-CUPIEXAXSA-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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 848.02, ALogP 1.49, HBA 9, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: ODAXSQTYAJHMKC-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457.3, ALogP 0.01, HBA 11, HBD 5, PSA 212.37, QED 0.21
Compound (SMILES): CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: JFQFIUWCEZBDNH-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 551.13, ALogP 0.35, HBA 10, HBD 5, PSA 198.38, QED 0.18
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccccc1
InChIKey: TUPJWUPSLFJGQR-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 384.28, ALogP -0.04, HBA 7, HBD 4, PSA 151.08, QED 0.52
Compound (SMILES): Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: VXEMJHOYOBDZHI-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 398.31, ALogP 0.27, HBA 7, HBD 4, PSA 151.08, QED 0.52
Compound (SMILES): COc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: JSECGRDPKJYERQ-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 414.31, ALogP -0.03, HBA 8, HBD 4, PSA 160.31, QED 0.48
Compound (SMILES): Nc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: VOVNIQUVTRDMGX-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.3, ALogP -0.46, HBA 8, HBD 5, PSA 177.1, QED 0.33
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(OCc2ccccc2)cc1
InChIKey: WBQVPNGHCJTSSK-XUVXKRRUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.41, ALogP 1.54, HBA 8, HBD 4, PSA 160.31, QED 0.34
Compound (SMILES): CN(C)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: ZWVQFRZANSMQRB-RRFJBIMHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 427.35, ALogP 0.03, HBA 8, HBD 4, PSA 154.32, QED 0.47
Compound (SMILES): N#Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: HDOUTIGHYBDMMB-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 409.29, ALogP -0.17, HBA 8, HBD 4, PSA 174.87, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: KCWQZALHXQHMOQ-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 452.28, ALogP 0.98, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(Br)cc1
InChIKey: BPABLZCEPTUPRF-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 463.18, ALogP 0.72, HBA 7, HBD 4, PSA 151.08, QED 0.47
Compound (SMILES): COC(=O)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: XGPHCIFEWUNDER-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory effect on murine leukemia (L1210) thymidylate synthase
Measurement: Ki = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 442.32, ALogP -0.25, HBA 9, HBD 4, PSA 177.38, QED 0.34
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-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
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-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 832.01, ALogP 4.22, HBA 9, HBD 4, PSA 185.17, QED 0.11
Compound (SMILES): O=S(=O)(O)C[C@@H]1[C@@H](O[C@]2(COS(=O)(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)O[C@@H](CS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: SPTMKZFCKGGREL-VUDBDWLISA-N
Target: Fibroblast growth factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09038
Assay: Dissociation constant for Fibroblast growth factor 2
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 964.84, ALogP -6.39, HBA 25, HBD 8, PSA 518.03, QED 0.05
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)N(Cc1cn([C@H]3C[C@H](O)[C@@H](COP(O)O)O3)c(=O)[nH]c1=O)C(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CC2
InChIKey: QDKOGILRNIBHOV-WMGAJAHGSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory activity against human thymidylate synthase with variable concentration of N5, 10-CH2-H4PteGlu and fixed dUMP (100 uM)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 748.64, ALogP -1.44, HBA 16, HBD 10, PSA 324.75, QED 0.08
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC1CCCC1C(=O)CCCc1c[nH]c2ccccc12
InChIKey: DBHHDSGBFIODKK-ORTNWMHMSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of serotonin N-acetyl-transferase
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1020.89
Compound (SMILES): Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O)O2)c(=O)n1
InChIKey: WINZRPZYASMZGV-IDMWBNCISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against strand transfer in wild-type HIV-1 integrase was determined using 21-mer oligonucleotide substrate
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 620.41, ALogP -1.2, HBA 17, HBD 6, PSA 291.74, QED 0.14
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 2 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1425.41
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COCP(=O)(O)O)O1
InChIKey: GIIWFVBWXMGZIX-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 425.23, ALogP -0.67, HBA 10, HBD 5, PSA 212.37, QED 0.35
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@@H]2OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O1
InChIKey: BOKCRJWEZVNVFV-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 567.17, ALogP 1.02, HBA 15, HBD 5, PSA 260.21, QED 0.32
Compound (SMILES): CCSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: WYMMGKNLNDNKTC-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 471.33, ALogP 0.4, HBA 11, HBD 5, PSA 212.37, QED 0.2
Compound (SMILES): O=C1CCN([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(=O)N1
InChIKey: WQQZADPPRABIFU-SHYZEUOFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Competitive inhibition of Lactobacillus casei thymidylate synthetase using dTMP as substrate assessed as release of water after 15 mins by double reciprocal plot analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.2, ALogP -1.49, HBA 6, HBD 4, PSA 145.63, QED 0.46
Compound (SMILES): CCCCCCCC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: LMKXUGXJFNHYIM-VLKHTXRVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 815.03, ALogP 5.71, HBA 7, HBD 3, PSA 149.92, QED 0.11
Compound (SMILES): CC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: NAPRVHFRCLJTHE-JWZGVHCRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 730.87, ALogP 3.37, HBA 7, HBD 3, PSA 149.92, QED 0.2
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-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 716.84, ALogP 2.75, HBA 7, HBD 3, PSA 149.92, QED 0.18
Compound (SMILES): COC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: ALNKYQMLZWZRGR-LRAUYJCASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 746.87, ALogP 3.33, HBA 8, HBD 3, PSA 159.15, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: XWMARNCIPYMLRK-OPGMZWKHSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 822.96, ALogP 4.9, HBA 8, HBD 3, PSA 159.15, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: WTELPNFACFRVBF-NLRIABGZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 788.95, ALogP 4.5, HBA 8, HBD 3, PSA 159.15, QED 0.19
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-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
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-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
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-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: Tested for antagonist activity against NK-2 receptor in rabbit pulmonary artery by using Neurokinin A as agonist
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 702.86, ALogP 3.25, HBA 6, HBD 3, PSA 132.85, QED 0.21
Compound (SMILES): S=c1[nH]ncn1[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: AHIORVJMAGWPGK-FPCALVHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 503.62, ALogP 5.23, HBA 7, HBD 1, PSA 70.53, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC.Cl
InChIKey: OLSFCSBDZMHRRL-YDRYUZONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig brain membranes using 1 nM of (-)-[3H]ethylketazocine as radioligand
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1059.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC.Cl
InChIKey: OUEKQFUDLSEPQB-RWFRNZLASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig brain membranes using 1 nM of (-)-[3H]ethylketazocine as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1099.35
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: XXBHXAMUPKFGNW-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type calcium channel alpha 1 B
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): O=C1C=CC(=O)C(c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)=C1
InChIKey: DNVOIKAHGQQSAD-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Ability to inhibit the thymidylate synthase from Lactobacillus casei was determined and expressed as inhibition constant(Ki)
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.26, ALogP -1.61, HBA 9, HBD 4, PSA 185.22, QED 0.32
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human recombinant eNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: REDPJRNIRCVACW-UGMRNKNYSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P60174
Assay: Binding affinity against Triosephosphate isomerase
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 682.91, ALogP 4.19, HBA 7, HBD 6, PSA 174.54, QED 0.15
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: PQWNFSMMAWCRFG-FIENGEFMSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Compound was tested for inhibition of Rhizopus chinensis pepsin.
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 980.26, ALogP 4.01, HBA 11, HBD 8, PSA 259.46, QED 0.06
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: QVBSKGAQZDHDSF-OILCNZFRSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Compound was tested for inhibition of Rhizopus chinensis pepsin.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 791, ALogP 2.26, HBA 10, HBD 7, PSA 230.36, QED 0.09
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: MASZJCILKRUUAU-QRAFPFBOSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Compound was tested for inhibition of Rhizopus chinensis pepsin.
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 938.18, ALogP 2.99, HBA 11, HBD 8, PSA 259.46, QED 0.07
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: XGOFEAGVTCKQCQ-IPYYSTGTSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Compound was tested for inhibition of Rhizopus chinensis pepsin.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 833.08, ALogP 3.28, HBA 10, HBD 7, PSA 230.36, QED 0.08
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ZUGYUBYRAGBOBC-HWWXLZSCSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Compound was tested for inhibition of Rhizopus chinensis pepsin.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 704.91, ALogP 2.08, HBA 8, HBD 7, PSA 204.06, QED 0.11
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: YPBVHULVAIIHPQ-FCNITFPOSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Compound was tested for inhibition of Rhizopus chinensis pepsin.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1014.27
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS 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 = 1170 nM (pChEMBL 5.929999828338623)
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, 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 = 34100 nM (pChEMBL 4.46999979019165)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 18000 nM (pChEMBL 4.75)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
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)c1cc(Cl)ccc1Cl)C(=O)Nc1n[nH]c(=S)s1
InChIKey: HBSLPEMCEWWBRI-NHYWBVRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 100 nM (pChEMBL 7)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
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): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: YBPBIDCTKSJPFD-AAEUAGOBSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 10000 nM (pChEMBL 5)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 18000 nM (pChEMBL 4.75)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human matrix metalloprotease-8
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 617.52, ALogP 2.84, HBA 7, HBD 4, PSA 133.05, QED 0.22