lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: KBFIWYBELPJJNL-OXNKRTJPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of 125I-rat amylin from human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 1.138 nM (pChEMBL 8.9399995803833)
Descriptors: MW 3927.36
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)Oc2cccc(c2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GBWLZSRRLJETHI-YDPTYEFTSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of C-terminal 10-His tagged human recombinant hepsin (Arg45 to Leu417 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: OYYVXZDQIZNZGA-ZGJXQXJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 887.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): CCCC(CCC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNc1ccccc1
InChIKey: PTFFMSKYSLJXBT-NRFANRHFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 381.52, ALogP 4.07, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1ccc(Cl)cc1
InChIKey: FHIFVYKWPHPFEV-UKILVPOCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Dabcyl-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDAN as substrate measured after 60 mins
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 566.13, ALogP 4.63, HBA 6, HBD 2, PSA 105.54, QED 0.21
Compound (SMILES): O=P(O)(O)C(F)(F)c1ccc2occc2c1
InChIKey: RDNQOZRZXISIIW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (1 to 294 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 248.12, ALogP 2.66, HBA 2, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1ccc(O)c(O)c1
InChIKey: MCPFUTGPZPJDTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced wild type rat mGlu7 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 at 10 uM
Measurement: EC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 341.13, ALogP 3.26, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Oc1ccccc1N1[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
InChIKey: ADTJZKOHWAHSRJ-KDURUIRLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(CNC(=O)c2ccc(-c3ncc(CNc4ccccc4)s3)cc2)cc1
InChIKey: OHILJLFYAQLWHB-XMHGGMMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 559.7, ALogP 6.59, HBA 6, HBD 4, PSA 109.14, QED 0.11
Compound (SMILES): Oc1cccc(N2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1
InChIKey: BVLZIQUNGHDQHD-BGYRXZFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: AZQPECLSYJSZBG-HQBANKMBSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 1.002 nM (pChEMBL 9)
Descriptors: MW 3929.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QJFIQWBYVBTISQ-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of 125I-rat amylin from human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.589 nM (pChEMBL 9.229999542236328)
Descriptors: MW 3925.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: RUVCUCQKAWYQMQ-HQBANKMBSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 3929.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MMLADKNFJYWPPD-JNNGBPQHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 1.768 nM (pChEMBL 8.75)
Descriptors: MW 3996.48
Compound (SMILES): CC(C)c1c2cc(-c3ccnc(Nc4ccc5c(N6CCN(C)CC6)ncnc5c4)n3)ccc2nn1C
InChIKey: LMIPCDJYZXYYLQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.62, ALogP 4.59, HBA 9, HBD 1, PSA 87.89, QED 0.38
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: OUFWUTDTAQRRHQ-IRZJEQJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluormone AL green from AR-LBD (unknown origin) incubated for 3 hrs by PolarScreen assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 470.46, ALogP 2.5, HBA 7, HBD 2, PSA 116.28, QED 0.69
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XKHIUYOJVKAQOB-UOIYDVPISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat DOR expressed in CHO cell membrane assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by liquid scintillation counting assay
Measurement: EC50 = 1649 nM (pChEMBL 5.78000020980835)
Descriptors: MW 562.75, ALogP 6.7, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCO[C@H](CO)C3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: UZFUFXSYUAZZHY-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 547.57, ALogP 1.89, HBA 11, HBD 3, PSA 151.27, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: CVCGIAOEUWSTTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Br)c1
InChIKey: MAKJAAVKIUGEGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 111.6 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.63
Compound (SMILES): O[C@H]1C[C@H]2CN(C3CCN(c4ccccn4)CC3)[C@@H](Cc3ccc(Cl)cc3)CN2C1
InChIKey: JRMGQDCSKBEGQE-VABKMULXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.99, ALogP 3.07, HBA 5, HBD 1, PSA 42.84, QED 0.81
Compound (SMILES): C[N+](C)(CF)CCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1.O=S(=O)([O-])c1ccccc1
InChIKey: FJCNQPXUEKAOJB-NTISSMGPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using N-succinyl-Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.5, ALogP 2.5, HBA 5, HBD 1, PSA 95.32, QED 0.34
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 328.19
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: OLNHAHLRJOZMDQ-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 565.01, ALogP 5.36, HBA 11, HBD 1, PSA 130.47, QED 0.3
Compound (SMILES): O=C1NCCOCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: SXVMAWWNAHHYKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to C-terminal full length human MST4 expressed in permeabilized HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 41760 nM (pChEMBL 4.380000114440918)
Descriptors: MW 323.74, ALogP 0.77, HBA 7, HBD 4, PSA 116.85, QED 0.57
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HXVUFUQHFFIAAD-CDFPPUFDSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 5.976 nM (pChEMBL 8.220000267028809)
Descriptors: MW 3952.41
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-HXOSKORISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: LICDGBVIDDVNJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 484.64, ALogP 4.74, HBA 4, HBD 5, PSA 119.56, QED 0.19
Compound (SMILES): COc1ccc2c(c1)N(CCN(C)C)/C(=C/C(C)=O)S2.O=C(O)/C=C/C(=O)O
InChIKey: SDNZQQUMVZIGGM-XAYIRVKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at recombinant human 5-HT2C expressed in CHO-K1 cells assessed as inhibition of alpha-Me-5-HT induced increase in IP1 accumulation incubated for 60 mins by HTRF ASSAY
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.4, ALogP 2.6, HBA 5, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of 125I-Calcitonin from human CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 42.05 nM (pChEMBL 7.380000114440918)
Descriptors: MW 3970.43
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3cc(C(=O)O)c(=O)oc3c2)cc1
InChIKey: SAEYJRKCVGBDQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 375.36, ALogP 1.72, HBA 6, HBD 2, PSA 136.9, QED 0.65
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: YASIXTGDNNJPQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in intact HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 448.96, ALogP 4.26, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QIOJJWFYYSCRGM-HGXDQEOYSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of 125I-Calcitonin from human CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 19.48 nM (pChEMBL 7.710000038146973)
Descriptors: MW 3929.33
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BAEZCMHLDJIEPF-KFVILGJFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1233.45
Compound (SMILES): C/C(=N/O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: DRTMYTUADOXNIZ-JAIQZWGSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 388.4, ALogP 2.22, HBA 7, HBD 2, PSA 132.19, QED 0.3
Compound (SMILES): Nc1nc2ccc(C(=O)N3CCN(C(=O)/C=C/c4ccc(Br)cc4)CC3)cc2s1
InChIKey: YVICAZJLKUSZMU-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as reduction in beta-arrestin recruitment using nanoluciferase as substrate incubated for 30 mins by bioluminescence based NanoBiT assay
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 471.38, ALogP 3.64, HBA 5, HBD 1, PSA 79.53, QED 0.59
Compound (SMILES): Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)c(OCC3(C#N)CC3)c2)[C@@H](C)C(=O)O)cc1
InChIKey: VXEWXCGZPAPUTJ-WTNAPCKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 4.57, HBA 4, HBD 2, PSA 99.42, QED 0.6
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)O)OC2
InChIKey: NFWAITKLWZRIGK-DMXDCXNVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) using S-mephenytoin as substrate preincubated for 5 min followed by NADPH addition and measured after 30 mins
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.49, ALogP 1.68, HBA 6, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: FBKBGHFTDSIGLZ-KNPGKMNISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 860.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 446.55, ALogP 3.04, HBA 5, HBD 2, PSA 74.94, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: KQAFSYXROGCRFB-LKZWIQFFSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Antagonist potency at human NPFFR2 expressed in CHO cell membrane assessed as inhibition of NPVF induced cAMP response incubated for 1 hr by Topcount counting method
Measurement: Kd = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1056.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: KBFIWYBELPJJNL-OXNKRTJPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of 125I-Calcitonin from human CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 102.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 3927.36
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)Oc2cccc(c2)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: GBWLZSRRLJETHI-YDPTYEFTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 754.91, ALogP 3.34, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): CN(C(=O)/C=C/c1ccco1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: OYYVXZDQIZNZGA-ZGJXQXJVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 5985 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1ccc(O)c(O)c1
InChIKey: MCPFUTGPZPJDTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced wild type rat mGlu7 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 at 10 uM
Measurement: EC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 341.13, ALogP 3.26, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Oc1ccccc1N1[C@@H]2CC[C@H]1CN(CCCc1ccccc1)C2
InChIKey: ADTJZKOHWAHSRJ-KDURUIRLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 = 344.78 nM (pChEMBL 6.460000038146973)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): Oc1cccc(N2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1
InChIKey: BVLZIQUNGHDQHD-BGYRXZFFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOR expressed in CHO-K1 cells assessed as decrease in cAMP level incubated for 30 mins in presence of forskolin by HitHunter cAMP analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: AZQPECLSYJSZBG-HQBANKMBSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 7.545 nM (pChEMBL 8.119999885559082)
Descriptors: MW 3929.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QJFIQWBYVBTISQ-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of 125I-Calcitonin from human CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 11.93 nM (pChEMBL 7.920000076293945)
Descriptors: MW 3925.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: RUVCUCQKAWYQMQ-HQBANKMBSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 105.57 nM (pChEMBL 6.980000019073486)
Descriptors: MW 3929.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MMLADKNFJYWPPD-JNNGBPQHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 96.44 nM (pChEMBL 7.019999980926514)
Descriptors: MW 3996.48
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: OUFWUTDTAQRRHQ-IRZJEQJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by UPLC-MS/MS analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 470.46, ALogP 2.5, HBA 7, HBD 2, PSA 116.28, QED 0.69
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XKHIUYOJVKAQOB-UOIYDVPISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membrane assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by liquid scintillation counting assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 562.75, ALogP 6.7, HBA 5, HBD 1, PSA 42.96, QED 0.33
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: CVCGIAOEUWSTTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Br)c1
InChIKey: MAKJAAVKIUGEGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.63
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human [125I]LSD-labeled 5-HT2A receptor expressed in HEK293 cell membrane incubated for 60 mins
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 328.19
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: OLNHAHLRJOZMDQ-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 565.01, ALogP 5.36, HBA 11, HBD 1, PSA 130.47, QED 0.3
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-HXOSKORISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: LICDGBVIDDVNJZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.64, ALogP 4.74, HBA 4, HBD 5, PSA 119.56, QED 0.19
Compound (SMILES): COc1ccc2c(c1)N(CCN(C)C)/C(=C/C(C)=O)S2.O=C(O)/C=C/C(=O)O
InChIKey: SDNZQQUMVZIGGM-XAYIRVKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at recombinant human 5-HT2C expressed in CHO-K1 cells assessed as inhibition of alpha-Me-5-HT induced increase in IP1 accumulation incubated for 60 mins by HTRF ASSAY
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 292.4, ALogP 2.6, HBA 5, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 3970.43
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3cc(C(=O)O)c(=O)oc3c2)cc1
InChIKey: SAEYJRKCVGBDQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.36, ALogP 1.72, HBA 6, HBD 2, PSA 136.9, QED 0.65
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCN)c2n1
InChIKey: YASIXTGDNNJPQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in lysed HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 448.96, ALogP 4.26, HBA 7, HBD 2, PSA 98.72, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QIOJJWFYYSCRGM-HGXDQEOYSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.217 nM (pChEMBL 9.65999984741211)
Descriptors: MW 3929.33
Compound (SMILES): C/C(=N/O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: DRTMYTUADOXNIZ-JAIQZWGSSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 388.4, ALogP 2.22, HBA 7, HBD 2, PSA 132.19, QED 0.3
Compound (SMILES): Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)c(OCC3(C#N)CC3)c2)[C@@H](C)C(=O)O)cc1
InChIKey: VXEWXCGZPAPUTJ-WTNAPCKOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 4.57, HBA 4, HBD 2, PSA 99.42, QED 0.6
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)O)OC2
InChIKey: NFWAITKLWZRIGK-DMXDCXNVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using dextromethorphan as substrate preincubated for 5 min followed by NADPH addition and measured after 15 mins
Measurement: IC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.49, ALogP 1.68, HBA 6, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](NC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: KQAFSYXROGCRFB-LKZWIQFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in HEK293 cells assessed as forskolin-induced cAMP accumulation in presence of IBMX
Measurement: Kd = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1056.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: KBFIWYBELPJJNL-OXNKRTJPSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 3.006 nM (pChEMBL 8.520000457763672)
Descriptors: MW 3927.36
Compound (SMILES): Oc1cccc(N2C[C@H]3CC[C@@H](C2)N3CCCc2ccccc2)c1
InChIKey: BVLZIQUNGHDQHD-BGYRXZFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity at human KOR expressed in CHO-K1 cells assessed as cAMP level preincubated for 15 mins followed by agonist addition and measured after 30 mins by HitHunter cAMP analysis
Measurement: IC50 = 96.58 nM (pChEMBL 7.010000228881836)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QJFIQWBYVBTISQ-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 1.171 nM (pChEMBL 8.930000305175781)
Descriptors: MW 3925.39
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: OUFWUTDTAQRRHQ-IRZJEQJZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate by UPLC-MS/MS analysis
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 470.46, ALogP 2.5, HBA 7, HBD 2, PSA 116.28, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: CVCGIAOEUWSTTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 321.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(Br)c1
InChIKey: MAKJAAVKIUGEGU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.63
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human [125I]LSD-labeled 5-HT2B receptor expressed in CHO cell membrane incubated for 60 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 328.19
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-HXOSKORISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: LICDGBVIDDVNJZ-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 484.64, ALogP 4.74, HBA 4, HBD 5, PSA 119.56, QED 0.19