lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C1CCCCC1
InChIKey: OQSNVRFGVWUATM-TZLXLKJSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Compound was evaluated for its inhibitory activity against human neuropeptide Y1 receptor expressing SK-N-MC cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 1700.97
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2COc2cc3c(cc2Cl)OCO3)c1Br
InChIKey: DTRNHYYWARQBED-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 507.77, ALogP 4.57, HBA 8, HBD 1, PSA 99.89, QED 0.52
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2)CC1
InChIKey: PZCCLKSEMKLKJW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Intrinsic potency against VEGF stimulated KDR phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.52, ALogP 4.33, HBA 4, HBD 0, PSA 40.85, QED 0.5
Compound (SMILES): Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5s4)CC3=O)ccc12
InChIKey: XLAFJOJHGYYPNC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 487.99, ALogP 3.11, HBA 7, HBD 1, PSA 109.49, QED 0.47
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: RLASFQOSINVYEP-BLCDGAFUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 917.11, ALogP 6.02, HBA 14, HBD 4, PSA 218.19, QED 0.09
Compound (SMILES): NNC(=O)c1ccccc1O
InChIKey: XSXYESVZDBAKKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme by integration method (experiment 1)
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 152.15, ALogP 0, HBA 3, HBD 3, PSA 75.35, QED 0.3
Compound (SMILES): O=C(N/N=C/c1ccccc1O)c1ccccc1O
InChIKey: OMCYEZUIYGPHDJ-OQLLNIDSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(Cc2ccc(N(C)C)c(Cl)c2)cc1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: UMQZVYZQZNXPGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 78600 nM (pChEMBL 4.110000133514404)
Descriptors: MW 316.88, ALogP 4.84, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): CC(C)CC(S)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: YBIZKEFULFLDEE-XRJCJLGXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): OC1C(O)C(O)C2OC2C1O
InChIKey: ZHMWOVGZCINIHW-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Compound was tested for inhibitory activity against alpha-glucosidase.
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 162.14, ALogP -2.79, HBA 5, HBD 4, PSA 93.45, QED 0.29
Compound (SMILES): O=C1OC[C@H](Cc2ccc(O)c(O)c2)[C@H]1Cc1ccc(O)c(O)c1
InChIKey: NXJDDTDNGCHIGR-QWHCGFSZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Strand transfer by HIV -1 Integrase
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 330.34, ALogP 2.08, HBA 6, HBD 4, PSA 107.22, QED 0.5
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: VFUIUWFGLWYTFT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 445.52, ALogP 6.38, HBA 5, HBD 1, PSA 81.79, QED 0.27
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: WHSSPKJMHSINQB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CC(C)C[C@H](C(=O)NO)N(Cc1ccccc1)P(C)(C)=O
InChIKey: BGYCEGKSSQJQNQ-CQSZACIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 312.35, ALogP 2.95, HBA 3, HBD 2, PSA 69.64, QED 0.46
Compound (SMILES): COc1ccc2c(c1)C(CCCN1CCN(c3ccccn3)CC1)CCC2
InChIKey: NXLCQCUSLGWBEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCc1c(OCCCCOc2ccc(C(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: SJOPMJOBJHEHPB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 487.6, ALogP 7.05, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Clc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1Cl
InChIKey: MKONYSHULTYBAP-PKHIMPSTSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(NC(=O)Nc2ccccc2)cc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: BNPMWDDIMRPKMZ-JTSKRJEESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 489.53, ALogP 2.74, HBA 5, HBD 6, PSA 148.66, QED 0.16
Compound (SMILES): CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
InChIKey: BOJKFRKNLSCGHY-HXGSDTCMSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Bos taurus
UniProt: P04409
Assay: Ability to displace bound [20-3H]-PDBU from a recombinant single isozyme (PKCalpha) in the presence of phosphatidylserine
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 390.48, ALogP 1.53, HBA 6, HBD 3, PSA 104.06, QED 0.49
Compound (SMILES): N=C(N)c1ccc2c(ccn2CC(=O)N2CCC(C(O)c3ccccc3)CC2)c1
InChIKey: HDQCEIKJAMGNIG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 390.49, ALogP 2.9, HBA 4, HBD 3, PSA 95.34, QED 0.46
Compound (SMILES): N=C(N)c1ccc2c(cnn2CC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: ZFLSSJUZZZKOHV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 375.48, ALogP 2.8, HBA 4, HBD 2, PSA 88, QED 0.53
Compound (SMILES): O=C(NNCc1ccccc1O)c1ccccc1O
InChIKey: SJSJXRMQLWUZCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 258.28, ALogP 1.53, HBA 4, HBD 4, PSA 81.59, QED 0.63
Compound (SMILES): CCc1cc2c3c(N)nc(N)nc3ccc2n1C(C)(C)C
InChIKey: UOAQMUMUMLWAOF-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 283.38, ALogP 3.07, HBA 5, HBD 2, PSA 82.75, QED 0.72
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCCOc3ccc4c(=O)cc(N5CCOCC5)oc4c3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: OCGMKOMEEGCECU-RCZIVQDQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Competitive binding towards Heat shock protein HSP 90-alpha
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 903.08, ALogP 5.63, HBA 14, HBD 4, PSA 218.19, QED 0.1
Compound (SMILES): CC1CCCCN1CCC[C@@H]1[C@H]2CCCC[C@@H]2C[C@@H]2C(=O)O[C@@H](C)[C@H]12
InChIKey: ADHSKYZRIOAFEG-SPHRIPSTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 347.54, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): COc1cc(CCCC2CCc3nc(N)nc(N)c32)cc(OC)c1OC
InChIKey: KMGSMVQZXMWFBL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Compound was tested for inhibition activity against pneumocystis carinii (Pneumocystis carinii) Dihydrofolate reductase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 358.44, ALogP 2.72, HBA 7, HBD 2, PSA 105.51, QED 0.78
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1ccccc1C(=O)O
InChIKey: MOEROJCXGZXOPA-DJHGOXGWSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 658.7, ALogP 3.8, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NC(C(=O)O)c1ccccc1
InChIKey: QHBUUVXOSDZZGA-DYXSIQFUSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 672.73, ALogP 3.4, HBA 7, HBD 4, PSA 171.21, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NC(CCC(=O)O)C(=O)O
InChIKey: DXZNJDFXWCOYCU-JRJYRQGGSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inhibitory activity against Chymotrypsinogen
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 668.69, ALogP 1.89, HBA 8, HBD 5, PSA 208.51, QED 0.17
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO
InChIKey: JAWBGTRXBCUBLS-JTQLQIEISA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 279.3, ALogP -0.69, HBA 4, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: LWQVGCDPZDYMHI-BBRMVZONSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.39, ALogP 1.1, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): CC(C)C(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(S)CCc1ccccc1
InChIKey: MRMCDOJCJDRNSO-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.56, ALogP 3.71, HBA 4, HBD 4, PSA 86.63, QED 0.45
Compound (SMILES): c1ccc(C2CN3CCCCC3c3ccccc32)cc1
InChIKey: RDHQAERKGRHFCB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine (NE) into rat brain synaptosomes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 263.38, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O
InChIKey: YLOYKYXNDHOHHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 62400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 374.35, ALogP 2.55, HBA 8, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2
InChIKey: ZSMRNRJMUKTCNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 398.46, ALogP 5.53, HBA 6, HBD 2, PSA 93.06, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: HWRWWUORCHCYDP-ZWOKBUDYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 adhesion to Jurkat cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 479.53, ALogP 0.65, HBA 6, HBD 6, PSA 182.13, QED 0.24
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: JCYZLTRHOBCBBR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase.
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 477.52, ALogP 2.7, HBA 9, HBD 2, PSA 142.89, QED 0.33
Compound (SMILES): C[C@H]1/C=C\[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HRRYALJZZOBCEX-QVZKSEFZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibitory activity based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through C-X-C chemokine receptor type 4
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1983.42
Compound (SMILES): CC(C)CC(S)C(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: LPOQRJAOIAXGPJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 415.56, ALogP 3.71, HBA 4, HBD 4, PSA 86.63, QED 0.45
Compound (SMILES): CC1CCN(CCC[C@@H]2[C@H]3CCCC[C@@H]3C[C@@H]3C(=O)O[C@@H](C)[C@H]23)CC1
InChIKey: SBNZJHZLEKUKOR-AUYGFBLUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.54, ALogP 4.5, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](CCCN3CCCC(O)C3)[C@@H]12
InChIKey: MPMBYCYHKVVBJT-SXIXQMQISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human muscarinic M2 receptor in CHO-KI cells using [3H]- QNB as radioligand
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 349.52, ALogP 3.23, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CC(C)C[C@@H](S)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: YBIZKEFULFLDEE-AEGPPILISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by inhibiting 50% of Angiotensin I Converting Enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): O=C1OC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JPUMLQVRNXWYSA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.34, ALogP 5.3, HBA 3, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): CN(C)C[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-NXDIHJKXSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2cc(N)ccc2CC1C(=O)NO
InChIKey: DPQCHTZYBRQXQC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 405.39, ALogP 2.06, HBA 6, HBD 3, PSA 114.12, QED 0.29
Compound (SMILES): CC(=O)Nc1cccc2cc(S(=O)(=O)O)ccc12
InChIKey: CURUHHBCJWGOPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 265.29, ALogP 2.04, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC4CCCC43)[nH]c2n(CCC)c1=O
InChIKey: RXLIJBZYBROXMA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor using N6-[3H]cyclohexyladenosine as radioligand in guinea pig forebrain membranes
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 344.46, ALogP 3, HBA 5, HBD 1, PSA 72.68, QED 0.91
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(=O)NO
InChIKey: UOBVGDSSMCMKCH-INIZCTEOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.39, ALogP 0.54, HBA 5, HBD 4, PSA 116.76, QED 0.32
Compound (SMILES): CCOP(=O)(c1cccc(F)c1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: KADFIIKJGHEHDF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 378.34, ALogP 2.61, HBA 4, HBD 2, PSA 78.87, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)NC(CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(N)=O)c1
InChIKey: YWNVTKMAKISVGC-VHYCJAOWSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 687.7, ALogP 2.41, HBA 8, HBD 5, PSA 214.3, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: KQYJCSAZWKMBQO-VNXZQDSDSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 674.65, ALogP 2.61, HBA 8, HBD 5, PSA 208.51, QED 0.2
Compound (SMILES): CCCCNS(=O)(=O)c1cccc(NC(=O)C(F)(F)C(=O)C(Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)c1
InChIKey: HIUQSFGYYWNUPS-LADMEODRSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibitory activity against Bovine Chymotrypsinogen
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 779.86, ALogP 3.38, HBA 9, HBD 5, PSA 217.38, QED 0.11
Compound (SMILES): CCCc1nc2ccc3cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)CCCCCN3C(=O)OCc1ccccc1
InChIKey: LEMLUMMISIHZGH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 678.81, ALogP 6.59, HBA 8, HBD 1, PSA 127.67, QED 0.23
Compound (SMILES): CCCc1nc2ccc3cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1S(=O)(=O)NC(=O)CCCCCCCN3
InChIKey: ZRPWXHWTTSCYAL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.73, ALogP 5.64, HBA 7, HBD 2, PSA 110.16, QED 0.32
Compound (SMILES): CCCc1ccc2c(c1)-c1ccc(cc1)Cn1c(CCC)nc3ccc(cc3c1=O)NCCCCCCCC(=O)NS2(=O)=O
InChIKey: KOVCBJQIMLYCBF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 614.81, ALogP 6.59, HBA 7, HBD 2, PSA 110.16, QED 0.27
Compound (SMILES): Fc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1F
InChIKey: LURXXDDCAZBYBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 421.53, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): COC(=O)Cc1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(C(=N)N)cc12
InChIKey: CLLIVUCEMURYEA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.55, ALogP 3.12, HBA 5, HBD 2, PSA 101.41, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)C(=O)NO)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N(C)C
InChIKey: AEBYYXPQFGRZDC-FCHUYYIVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of membrane type MT1-MMP (Matrix metalloprotease-14)catalytic domain
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 498.58, ALogP 1.56, HBA 6, HBD 4, PSA 137.07, QED 0.2
Compound (SMILES): CCC(C)C(NC(=O)C(Cc1ccccc1)C(C)S)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: CLFZKEZRSHMJQM-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Angiotensin I converting enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.63, ALogP 3.21, HBA 5, HBD 5, PSA 115.73, QED 0.3
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2[nH]c3ccccc3c2CC1C(=O)NO
InChIKey: OHBFRMUALPHZIT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 429.41, ALogP 2.96, HBA 5, HBD 3, PSA 103.89, QED 0.32
Compound (SMILES): CCCc1c(OCCOc2ccc(CCCC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: XNGZNUAVYKUZJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): NC1=NNC(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: BPVQLIWDRZKNJN-FOCLMDBBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 365.4, ALogP 0.8, HBA 9, HBD 3, PSA 151.26, QED 0.67
Compound (SMILES): CCCc1c(OCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: QNBSPVOSPHERSL-SFQUDFHCSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 6.39, HBA 5, HBD 1, PSA 81.79, QED 0.21
Compound (SMILES): CCCc1c(OCCCOc2ccccc2CCC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: YDLAEFLPWVIEGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CCCc1c(OCCCOc2cccc(CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: ZJUYZSAJCQSEPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 445.52, ALogP 5.92, HBA 5, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CCCc1c(OCCCCOc2ccc(CC(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YBCRBLDQMPYCRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
InChIKey: MLYYVTUWGNIJIB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.52, ALogP -0.64, HBA 12, HBD 2, PSA 156.09, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: WKWHTFBYSLLKLG-YWZLYKJASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 405.45, ALogP 2.25, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CCCc1c(OCCCCOc2ccc(OC(C)(C)C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: YJTYFVIOMCEYTG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.6, ALogP 6.93, HBA 6, HBD 1, PSA 91.02, QED 0.2
Compound (SMILES): O=C(CN1CCOCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MXOFDARLDVKZQB-QHCPKHFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO cells was measured by its ability to displace [125I]- Tyr-8 substance P.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 555.52, ALogP 4.77, HBA 4, HBD 2, PSA 74.43, QED 0.37
Compound (SMILES): CCCc1ccc2c(c1)-c1ccc(cc1)Cn1c(CCC)nc3ccc(cc3c1=O)N(C(=O)OCc1ccccc1)CCCCCCCC(=O)NS2(=O)=O
InChIKey: JKLBTCRSDDOBRH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of [125I]-Sar1-Ile8-Ang II binding to rat midbrain Angiotensin II receptor type 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 748.95, ALogP 8.32, HBA 8, HBD 1, PSA 127.67, QED 0.19
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(O)c(C(=O)O)c(C)c1O2
InChIKey: VEGGRTFDFMUBPD-ONEGZZNKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.36, ALogP 2.23, HBA 10, HBD 4, PSA 193.96, QED 0.21
Compound (SMILES): COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)cc(O)c(C=O)c1O2
InChIKey: HTAATVDZOHXHBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1&2
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 372.33, ALogP 2.95, HBA 8, HBD 2, PSA 119.36, QED 0.47
Compound (SMILES): Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2
InChIKey: FOKAHYDSEWGOHN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1&2
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.3, ALogP 2.86, HBA 7, HBD 3, PSA 130.36, QED 0.42
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1CCCC1C(=O)NO
InChIKey: MDDQQIMYYBMNMU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 328.31, ALogP 1.52, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: RBLCSCFFNCADJO-UEEDVJNSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: CCIGYTQGGWYUNA-LELZANKISA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 394.51, ALogP 2.99, HBA 5, HBD 4, PSA 107.22, QED 0.38
Compound (SMILES): CCCc1c(OCCCCOc2ccc(/C=C/C(=O)O)cc2)ccc2c(-c3ccccc3)noc12
InChIKey: XGUIGUUQJRJNFL-QGOAFFKASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 471.55, ALogP 6.78, HBA 5, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): CCCc1c(OCCCCOc2ccccc2CC(=O)O)ccc2c(-c3ccccc3)noc12
InChIKey: QALKNNRYYQXXEQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 459.54, ALogP 6.31, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): CC(OCc1ccccc1)[C@H](NC(=O)C(=O)NO)C(=O)N[C@@H](C)c1ccccc1
InChIKey: ONDDWGCONIGAEF-RARQCXRASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Tested for its inhibitory activity against neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.45, ALogP 1.46, HBA 5, HBD 4, PSA 116.76, QED 0.3
Compound (SMILES): CCCc1cc2c(cc1OCc1sccc1S(=O)(=O)Nc1onc(C)c1Br)OCO2
InChIKey: IISLJISTBMPEAA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.41, ALogP 4.87, HBA 8, HBD 1, PSA 99.89, QED 0.46
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)n1
InChIKey: GWMNXAFONQZWTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase by strand transfer method
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 500.54, ALogP 3.31, HBA 8, HBD 2, PSA 135.42, QED 0.35
Compound (SMILES): CC(=N)NCC(F)CCC(N)C(=O)O
InChIKey: JCNDIEMMUWNKKT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition concentration against Neuronal nitric oxide synthase (nNOS) at 10 uM concentration
Measurement: IC50 = 70400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 205.23, ALogP 0.1, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): CC(S)C(Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: WMSNQEDFXILECN-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration was evaluated by Inhibiting 50% of Angiotensin I converting enzyme activity using 50 uM N-Cbz-Phe-His-Leu as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-c2cn(-c3ccccc3)c3ncnc(N)c23)cc1
InChIKey: KPNHRZBBKFZVMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 3.85, HBA 6, HBD 1, PSA 83.03, QED 0.56
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CNc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: LVILSLBAZNNJIT-VCDOQTMRSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.52, ALogP 3.02, HBA 5, HBD 5, PSA 110.02, QED 0.33
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: CHDOVUGJRCWTAC-HOPUUNBDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Affinity for Prostanoid EP1 receptor expressed in COS-7 cells.
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.58, ALogP 3.7, HBA 5, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-XRHLQHRESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki > 650 nM (pChEMBL 6.186999797821045)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): Nc1ccc(C23CC2C(=O)N(Cc2ccccc2)C3=O)cc1
InChIKey: PTQZOMXXMYPUIV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 292.34, ALogP 2.1, HBA 3, HBD 1, PSA 63.4, QED 0.7
Compound (SMILES): O=C(O)COc1ccc2[nH]cc(C[C@H](NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)C(=O)O)c2c1
InChIKey: ISZHARSXKHHLKL-SANMLTNESA-N
Target: DNA-directed RNA polymerase subunit beta (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A8V2
Assay: Concentration required to inhibit RNA dependent RNA polymerase was determined from polio virus
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 570.6, ALogP 5.17, HBA 7, HBD 4, PSA 159.68, QED 0.18
Compound (SMILES): CC(C)N1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: MCIAPBDASYVGDE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 244.29, ALogP 1.3, HBA 3, HBD 1, PSA 63.4, QED 0.63
Compound (SMILES): COc1cc(COc2c(OC)cc(Cc3cnc(N)nc3N)cc2OC)cc(OC)c1OC
InChIKey: HETTWAYXYADCHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.5, ALogP 2.85, HBA 10, HBD 2, PSA 133.2, QED 0.47
Compound (SMILES): CC(C)C[C@@H](N[P@](C)(=O)c1ccccc1)C(=O)NO
InChIKey: VERLVIKCRNRVAE-CWTRNNRKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 284.3, ALogP 1.73, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CCCCC2=CCCc3c(OC)cccc32)CC1
InChIKey: FDLXYGCUGATCMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 406.57, ALogP 5.03, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): Cc1ccc(OCc2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: IEKGKMVSJIMMRX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of I-ET-1 binding to human Endothelin B receptor
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 443.34, ALogP 4.5, HBA 6, HBD 1, PSA 81.43, QED 0.61
Compound (SMILES): CCCSCCCN[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: DQVXWTOGGHLRKE-BWECXMPQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand from guinea pig
Measurement: Ki = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 529.75, ALogP 5.7, HBA 5, HBD 3, PSA 60.52, QED 0.31
Compound (SMILES): CCCc1c(OCCCCOc2cccc(OCC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIKey: AMWQWEAPDPIRRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.54, ALogP 6.15, HBA 6, HBD 1, PSA 91.02, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cc(Cc2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
InChIKey: HWPJOGXDDWSUFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 380.23, ALogP 2.32, HBA 10, HBD 2, PSA 213.02, QED 0.55
Compound (SMILES): O=C1OC2C(O)COC2(O)C1(O)Cc1cc(O)c(O)c(Br)c1Br
InChIKey: KYQGDJSJCJZIAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 456.04, ALogP -0.1, HBA 8, HBD 5, PSA 136.68, QED 0.31
Compound (SMILES): COc1ccc(P(=O)(OCCc2ccccn2)N2Cc3ccccc3CC2C(=O)NO)cc1
InChIKey: TZNUGSCRBFBAFR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against matrix metalloprotease-3 (MMP-3)(stromelysin-1).
Measurement: Ki = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.46, ALogP 3.1, HBA 6, HBD 2, PSA 100.99, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(CO)c1
InChIKey: YHRRFPHKXXYHDL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1CO
InChIKey: CZOUTEDNZRYTGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.36, ALogP 3.16, HBA 5, HBD 2, PSA 76.96, QED 0.61
Compound (SMILES): CCCCCCN([C@H](C)C(=O)NO)[P@](C)(=O)c1ccccc1
InChIKey: FWLOHVJOTFKEGS-JLCFBVMHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.38, ALogP 3, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCO
InChIKey: PFRXWKQQCRIVDP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 561.62, ALogP 4.03, HBA 10, HBD 2, PSA 145.65, QED 0.27
Compound (SMILES): COc1ccc2c(c1)C(SCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: AMNJEUCLKUVQHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.6, ALogP 4.64, HBA 5, HBD 0, PSA 24.94, QED 0.66
Compound (SMILES): C#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
InChIKey: JCGNZDZYBQRIOH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.53, ALogP 3.25, HBA 10, HBD 1, PSA 138.31, QED 0.34
Compound (SMILES): CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: VWVXJUWUORALDD-KJCODNFBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 604.81, ALogP 6.43, HBA 6, HBD 1, PSA 70.83, QED 0.24
Compound (SMILES): COc1ccc2c(c1)C(CCCCN1CCN(c3ccccc3OC)CC1)CCC2
InChIKey: OKYMMNZLKVUQRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity measured on dopamine receptor D2 using [3H]spiroperidol as radioligand.
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 408.59, ALogP 5.12, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): CCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FLQPZWGQFMSPBG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 244.29, ALogP 1.31, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: TXTQURPQLVHJRE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 202.19, ALogP 0.24, HBA 4, HBD 1, PSA 103.3, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ILLSOONBCBUBOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 226.08, ALogP 1.64, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(=O)Nc1ccccn1
InChIKey: MRZPJCAABGPJED-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 681.73, ALogP 5.68, HBA 12, HBD 2, PSA 176.64, QED 0.15
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(=O)Nc1ccccc1
InChIKey: DTDRDEIFMKNNTL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 680.74, ALogP 6.29, HBA 11, HBD 2, PSA 163.75, QED 0.14
Compound (SMILES): CCCCNC(=O)OCC#CCOc1nc(-c2ccncc2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: UUIMPPMXRVSIPX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 660.75, ALogP 5.57, HBA 11, HBD 2, PSA 163.75, QED 0.13