lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1c(F)c(F)cc(F)c1F
InChIKey: QGSOGWMSZGIIKI-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 370.31, ALogP 0.43, HBA 6, HBD 1, PSA 107.41, QED 0.61
Compound (SMILES): NC1CCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: FNWHVNIVEHHXBC-AFJKRBKMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 737.97, ALogP 2.25, HBA 9, HBD 6, PSA 203.63, QED 0.11
Compound (SMILES): NC1CCN(C(=O)O[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: BIQGFPZYIFLDHW-PRTBYXSSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 703.89, ALogP 2.81, HBA 9, HBD 6, PSA 195.79, QED 0.13
Compound (SMILES): C=CC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: VLKHHAZFICVNMG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 335.4, ALogP 3.88, HBA 3, HBD 1, PSA 51.47, QED 0.67
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Cl)cn2)c1
InChIKey: LTHCKUVKEGEEGL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 468.96, ALogP 4.54, HBA 5, HBD 1, PSA 67.35, QED 0.53
Compound (SMILES): CC1Cc2c(OCc3cc4ccccc4cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: DQPPQABLZMJYBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.14, ALogP 8.16, HBA 5, HBD 1, PSA 64.35, QED 0.2
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NP(=O)(O)OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O
InChIKey: HFEXLDAKJKRVGR-CUUNVARJSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of cellular thymidylate synthase activity of murine leukemia cell line (L1210) in permeabilised cells.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.38, ALogP -0.18, HBA 9, HBD 4, PSA 169.18, QED 0.27
Compound (SMILES): C=CCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: XEXUKNQDDPKEIF-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to inhibit Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 293.37, ALogP 3.41, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): O=C1Cc2c(ccc3c(CCC4CCN(Cc5ccccc5)CC4)noc23)N1
InChIKey: OICRNZHKHYSUOP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=C(O)C(c1ccc2c(c1)OCO2)N1N=C(c2ccccc2)CCC1=O
InChIKey: OVFLISSUDZIRHC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 2.57, HBA 5, HBD 1, PSA 88.43, QED 0.91
Compound (SMILES): CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.O=C(O)/C=C/C(=O)O
InChIKey: HETGWKIEULGQGV-WLHGVMLRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.49, ALogP 4.63, HBA 4, HBD 1, PSA 58.37, QED 0.68
Compound (SMILES): C=CC(=O)NCCc1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: FVBIXCGTVBRGCA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 321.38, ALogP 3.95, HBA 3, HBD 1, PSA 51.47, QED 0.7
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Cl)c1
InChIKey: JCYNOIDOVLUSPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.73, ALogP 3.33, HBA 3, HBD 3, PSA 101.29, QED 0.41
Compound (SMILES): C=CCC(=O)NCCc1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: WBRCKMGTHHHOCG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 335.4, ALogP 4.34, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: MBWSVKKIILMGOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.33, ALogP 1.69, HBA 4, HBD 2, PSA 106.33, QED 0.62
Compound (SMILES): CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: XFDVNAHBJNVLAA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.7, ALogP 7.96, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): OC1(c2ccccc2)CCN(CCC#Cc2c[nH]cn2)CC1
InChIKey: TWXXVWZCUMLSMF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 295.39, ALogP 2.13, HBA 3, HBD 2, PSA 52.15, QED 0.85
Compound (SMILES): CS(=O)(=O)NCCN1CCC(CNC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: GXMGQJFMFLSJJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: pKi against 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 379.49, ALogP 0.55, HBA 5, HBD 3, PSA 107.19, QED 0.65
Compound (SMILES): CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: BTGAJCKRXPNBFI-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for its ability to inhibit dopamine receptor D2 in rat striatum using [3H]-spiperone
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CCOC(=O)CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
InChIKey: OBDCVYACZSZHHK-XGFVCYCPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 732.92, ALogP 3.49, HBA 9, HBD 6, PSA 195.63, QED 0.07
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
InChIKey: ANIGPMUHHIUEKJ-DIIQFSBDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 688.87, ALogP 2.75, HBA 8, HBD 5, PSA 169.77, QED 0.14
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H]2CC[C@@H](N)CC2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)cc1
InChIKey: UWRJTWQMYYXAMK-QPUIUCOSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 731.94, ALogP 2.9, HBA 9, HBD 7, PSA 204.58, QED 0.1
Compound (SMILES): NC1CCN(C(=O)C[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: BEJMWNCMHLRCBU-KHXYGZCGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 751.97, ALogP 3.99, HBA 8, HBD 6, PSA 186.56, QED 0.09
Compound (SMILES): NC1CCN(C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: LGVOTNOMAMGKRU-XHRNTERESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 701.91, ALogP 2.84, HBA 8, HBD 6, PSA 186.56, QED 0.12
Compound (SMILES): CCCCCOc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: RLDBHVMPSCYVLU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 9.64 nM (pChEMBL 8.020000457763672)
Descriptors: MW 379.5, ALogP 5.27, HBA 3, HBD 1, PSA 51.47, QED 0.49
Compound (SMILES): COc1ccc(C2=NN(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)C(=O)CC2)cc1OC
InChIKey: NLGVXHHYPGBQPR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.66, ALogP 4.13, HBA 9, HBD 1, PSA 132.83, QED 0.39
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)s1
InChIKey: SNVIUSFXXHRDCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 410.33, ALogP 0.68, HBA 7, HBD 2, PSA 132.11, QED 0.43
Compound (SMILES): C(#Cc1c[nH]cn1)CCN1CCC(c2ccccc2)CC1
InChIKey: ZALGNZKPJDVGDG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 279.39, ALogP 3.03, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): OC1(Cc2ccccc2)CCN(CCC#Cc2c[nH]cn2)CC1
InChIKey: RLCZAACDUIBIAM-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.41, ALogP 2.22, HBA 3, HBD 2, PSA 52.15, QED 0.85
Compound (SMILES): Cc1c2ccccc2c(C)c2c1ccc1ccccc12
InChIKey: ARSRBNBHOADGJU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.35, ALogP 5.76, HBA 0, HBD 0, PSA 0, QED 0.28
Compound (SMILES): CC(=O)NCCc1c(Cc2ccccc2)oc2ccc(O)cc12
InChIKey: HWDOTPSVGKVJJO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.36, ALogP 3.41, HBA 3, HBD 2, PSA 62.47, QED 0.76
Compound (SMILES): CC(=O)NC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HNJTWNHVYYHHQE-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity was measured against HRV-89 3C protease
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 524.62, ALogP 1.87, HBA 6, HBD 4, PSA 142.7, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C1c2ccccc2CCc2ccccc21)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: YCMKLWNLPQHUNK-AUFHHPMTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1102.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MGBWTRZYKAIUGT-UEAASAEHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1076.31
Compound (SMILES): C=CCC(=O)NCCc1c(Cc2cccc(OC)c2)oc2ccc(OC)cc12
InChIKey: VBBQAIUYGLLDDE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 379.46, ALogP 4.28, HBA 4, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccccc2)c2ccc3c(c2)OCO3)n1
InChIKey: WMORRLWZVNBHJV-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.44, ALogP 1.37, HBA 8, HBD 1, PSA 116.59, QED 0.65
Compound (SMILES): COc1ccc([C@@H]2Cc3ccccc3N(CCN(C)C)C(=O)[C@@H]2C)cc1
InChIKey: JZAAQYRBEZYMNY-OXQOHEQNSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13698
Assay: In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem receptor in guinea pig skeletal muscle.
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.48, ALogP 3.57, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Clc1ccc(OC[C@H]2CCN2)cn1
InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for its ability to displace [125I]alpha-bungarotoxin (alpha-BgT) from K28 cells expressing human Nicotinic acetylcholine receptor alpha7
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 198.65, ALogP 1.48, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): O=C1CCc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIKey: UQBAAIYCOXDDQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.5, ALogP 4.56, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1cccc2ccccc12)NO
InChIKey: VHFBUMZRKMYUJY-SVBPBHIXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 3.86, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIKey: YAWZIQKDHQIHOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of mouse p38alpha after 3 hrs by SPA method
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 489.35, ALogP 5.71, HBA 3, HBD 2, PSA 47.61, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)n2nc(C)ccc2=O)cc1
InChIKey: LBXKUIKQLKHQMH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.46, ALogP 1.38, HBA 9, HBD 1, PSA 125.82, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(Br)c1
InChIKey: BEZUAJZUDKZKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 460.18, ALogP 3.44, HBA 3, HBD 3, PSA 101.29, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCSC[C@H](CCCN)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: XWZNQORXIAMCOX-VWGJYCTDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: In vivo antagonistic activity against cloned human oxytocin receptor over-expressed in a stable HEK293 cell line
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 728.96, ALogP 1.37, HBA 8, HBD 8, PSA 230.4, QED 0.17
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(Cl)c(OCCc2ccc(Br)cc2)c1
InChIKey: MNIIBNMCMGLNIR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 528.88, ALogP 5.77, HBA 4, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)C)cc1
InChIKey: GHKVZKUXCOXDAW-AWEZNQCLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.43, ALogP 1.29, HBA 5, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): COc1ccc2oc(Cc3ccccc3)c(CCNC(=O)c3ccco3)c2c1
InChIKey: GXQZSRBRAAKMQM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 375.42, ALogP 4.6, HBA 4, HBD 1, PSA 64.61, QED 0.51
Compound (SMILES): CCCC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: DGSMNZYHMRLASI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 351.45, ALogP 4.49, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): COc1ccc2oc(Cc3ccccc3)c(CCNC(=O)CI)c2c1
InChIKey: KPIYNDFSNQTDFP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 449.29, ALogP 4.13, HBA 3, HBD 1, PSA 51.47, QED 0.44
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N1C(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]1CC(=O)O
InChIKey: ULUABNVCTYCFOE-UHDHNNMDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1025.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: XRLMAIWPTHLVKY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of Matrix metalloprotein-9
Measurement: IC50 = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 298.32, ALogP -0.13, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CCCc1cc(C(=O)[O-])ccc1OC(C(=O)[N-]S(=O)(=O)c1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2.[K+].[K+]
InChIKey: XNCBXDXIVANXHS-UHFFFAOYSA-L
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 539.61, ALogP 4.81, HBA 7, HBD 2, PSA 128.23, QED 0.38
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)N2N=C(c3cccs3)CCC2=O)cc1
InChIKey: PYNWAKKYPKVAEA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.64, ALogP 4.17, HBA 8, HBD 1, PSA 114.37, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JXXVTKYSEJEATG-XHPANXIASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UIBDIGUMWQQJIJ-XHPANXIASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: In vitro activation of mouse recombinant Melanocortin-4 receptor.
Measurement: EC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YVMNAKQQXPYPRY-UYEZAFAQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 707.84, ALogP 0.92, HBA 6, HBD 7, PSA 230.89, QED 0.05
Compound (SMILES): COc1ccc2oc(Cc3ccccc3OC)c(CCNC(C)=O)c2c1
InChIKey: UUCZUAXLGXFIDX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): COc1ccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)cc1
InChIKey: OYSSILXTMOYKFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c(Cl)c1
InChIKey: WWGYGGVLOPELMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 418.78, ALogP 2.34, HBA 4, HBD 2, PSA 106.33, QED 0.59
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: QLLHBFHVPQQFRB-RPWUZVMVSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Tested for inhibition against CD23 (IgE receptor) proteolysis in membranes derived from RPM18866 cells ( a human B-cell line)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.55, ALogP 2.78, HBA 4, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): COc1ccc(C2=NN(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)C(=O)CC2)c(OC)c1
InChIKey: NJZSWZOVZHVGPU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.66, ALogP 4.13, HBA 9, HBD 1, PSA 132.83, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C=C1\CC(CO)(COC(C)=O)OC1=O
InChIKey: HRDMQXHVDZIOGQ-MKMLKQAKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of phorbol 12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 436.63, ALogP 6.19, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: LAGAITXTFHYXGS-CQSZACIVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 2965 nM (pChEMBL 5.53000020980835)
Descriptors: MW 340.4, ALogP 0.9, HBA 5, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIKey: AYPPVQRNMZPQMU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 463.58, ALogP 2.35, HBA 7, HBD 3, PSA 117.62, QED 0.28
Compound (SMILES): COc1ccc2oc(Cc3c(Cl)cccc3Cl)c(CCNC(C)=O)c2c1
InChIKey: ARQIACLYOOHYPY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.28, ALogP 5.02, HBA 3, HBD 1, PSA 51.47, QED 0.64
Compound (SMILES): Cc1cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: JBVQBIGPUYFMOR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 497.57, ALogP 2.98, HBA 8, HBD 1, PSA 116.59, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: NSISWBCOSAKMBT-BPXGVECKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: In vitro activation of mouse recombinant Melanocortin-3 receptor.
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 645.77, ALogP -0.04, HBA 6, HBD 7, PSA 230.89, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2c(F)c(F)cc(F)c2F)c(F)c1
InChIKey: CNAUCDPBQHEQHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 402.32, ALogP 1.83, HBA 4, HBD 2, PSA 106.33, QED 0.6
Compound (SMILES): CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: TVEAXARFLUXLEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 509.6, ALogP 6.75, HBA 6, HBD 1, PSA 73.86, QED 0.29
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: SXOUCNMFIUAZNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 546.47, ALogP 7.61, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: SRLAXDLCQICIAI-QAPCUYQASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 1.56, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): COC(=O)c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: RLDJGFCTZBODEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.73, ALogP 6.46, HBA 3, HBD 1, PSA 58.64, QED 0.46
Compound (SMILES): COc1ccc2oc(Cc3cccc(Cl)c3)c(CCNC(C)=O)c2c1
InChIKey: ZIYGGMCXBZJOAI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 357.84, ALogP 4.36, HBA 3, HBD 1, PSA 51.47, QED 0.71
Compound (SMILES): CN(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: CPGLTYYWBQEXEK-PMACEKPBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.52, ALogP 1.1, HBA 5, HBD 4, PSA 110.77, QED 0.32
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCNCCc2ccccc2CN1
InChIKey: LYVSCNRRXJZCRV-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.05, ALogP 2.36, HBA 7, HBD 4, PSA 100.08, QED 0.42
Compound (SMILES): COC(=O)CN(CCc1ccccc1)C(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: CCGBSWZPTVQFHM-YICMZPNASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 571.72, ALogP 5.26, HBA 5, HBD 2, PSA 100.73, QED 0.32
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: NCCODGOBVZOLFU-CGEMXKNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 557.69, ALogP 5.18, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)CNCCCCNCc2ccccc2CN1
InChIKey: XYHOPCIUIJZGAQ-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 509.05, ALogP 2.71, HBA 7, HBD 4, PSA 100.08, QED 0.42
Compound (SMILES): Cc1cc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)nc1C
InChIKey: ZIHJYKMKQYKSMO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 483.55, ALogP 2.81, HBA 8, HBD 1, PSA 116.59, QED 0.57
Compound (SMILES): COc1ccc2oc(Cc3cccc(C(F)(F)F)c3)c(CCNC(C)=O)c2c1
InChIKey: QZNYRKGPXRZKKE-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 391.39, ALogP 4.73, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): CCCc1cc(Oc2ccc(CC(C)C)cc2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: QZUYYCLWMJYSQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.69, ALogP 7.5, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(NS(=O)(=O)c3c(F)c(F)cc(F)c3F)n2)cc1
InChIKey: CUGGDVKGBBEBHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II (hCAII)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.42, ALogP 2.22, HBA 7, HBD 3, PSA 144.14, QED 0.36
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1cccc(C2SC(=O)NC2=O)c1
InChIKey: RHXBMPROSWDTQC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human Peroxisome proliferator activated receptor delta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 526.05, ALogP 7.27, HBA 6, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): O=C(C[C@@H](CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: LZMSAPMVLRVDSA-RPBOFIJWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 473.57, ALogP 3.17, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): O=C(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO
InChIKey: HWKVUGMAMCCJSL-KRWDZBQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 1.32, HBA 4, HBD 4, PSA 107.53, QED 0.39
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)c2ccc(OCCNC)cc2)cc1
InChIKey: BTZMVJPRQAIPRP-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.51, ALogP 1.21, HBA 7, HBD 4, PSA 125.99, QED 0.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)C(C)(C)SCc2cccnc2)cc1
InChIKey: JBVXKMHBLNDBBV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 477.61, ALogP 2.69, HBA 7, HBD 2, PSA 108.83, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)O)cc1
InChIKey: VMOSDDURWLNMNG-JLOHTSLTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 342.37, ALogP -0.38, HBA 6, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: AOGWJSJATLXUOJ-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 354.43, ALogP 1.24, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): COc1ccc2oc(Cc3cccnc3)c(CCNC(C)=O)c2c1
InChIKey: GGESSWUOGJXGCX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 324.38, ALogP 3.11, HBA 4, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): NCCCC(=O)NCCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
InChIKey: URWIFQGNZJDWHF-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was tested for binding activity towards opioid receptor mu in guinea pig brain membranes.
Measurement: Ki = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 697.84, ALogP -2.24, HBA 10, HBD 9, PSA 264.1, QED 0.06
Compound (SMILES): NCCCC(=O)NCCN(CCN(CCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN)C(=O)CCCN
InChIKey: SPSACABOQXSKTD-LQJZCPKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was tested for binding activity towards opioid receptor mu in guinea pig brain membranes.
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 826.01, ALogP -2.67, HBA 12, HBD 10, PSA 310.43, QED 0.04
Compound (SMILES): NCCCC(=O)NCCCN(CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)CCCN
InChIKey: YPNDWRKTDJSWBU-KYJUHHDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The compound was tested for binding activity towards opioid receptor mu in guinea pig brain membranes.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 725.89, ALogP -1.46, HBA 10, HBD 9, PSA 264.1, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IEJDKICPBODJMQ-TYTHOBKFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 925.1, ALogP 2.86, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OVTDDVGHCAWGJB-CVEDHXPHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): N#Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIKey: MWAZJUSHGPEJEM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 4605 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.54, ALogP 4.36, HBA 5, HBD 1, PSA 78.25, QED 0.54
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2cccc(Cl)c2)c1
InChIKey: RHJHCDDSINXMPN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.97, ALogP 5.14, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): COc1cccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)c1
InChIKey: WLNFMTABODWTMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 3348 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.55, ALogP 4.5, HBA 5, HBD 1, PSA 63.69, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)C(CSCc2cccnc2)C(=O)NO)cc1
InChIKey: TXTZEVLHPGQYAR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 449.55, ALogP 1.91, HBA 7, HBD 2, PSA 108.83, QED 0.32
Compound (SMILES): COc1ccc2oc(Cc3cccc(F)c3)c(CCNC(C)=O)c2c1
InChIKey: XPHWKBYACZVHCL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 341.38, ALogP 3.85, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): c1nc(OCC2CCCCC2)c2nc[nH]c2n1
InChIKey: ZJSUFVUNHNCHCI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 enzyme from starfish oocytes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 232.29, ALogP 2.31, HBA 4, HBD 1, PSA 63.69, QED 0.88
Compound (SMILES): Cn1cnc2c(OCC3CCCCC3)nc(N)nc21
InChIKey: IZBCFXDXJUOCNZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 enzyme from starfish oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.33, ALogP 1.9, HBA 6, HBD 1, PSA 78.85, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIKey: QXLYGSVBJIHLCV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 548.66, ALogP 5.84, HBA 6, HBD 2, PSA 92.79, QED 0.35
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(C)(C)C(=O)NO)cc1
InChIKey: LRYRCUJGWNCKPO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.37, ALogP 0.65, HBA 5, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CN(C)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: MHFSWNYVTLJUEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonistic activity towards 5-hydroxytryptamine 6 receptor was evaluated in cAMP assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.41, ALogP 2.94, HBA 4, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@H](C)C(=O)NO)cc1
InChIKey: RMUMGJZUGCOZOV-LLVKDONJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 326.37, ALogP 0.6, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: QPHKHBUNEICWPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.45, ALogP 5.96, HBA 4, HBD 1, PSA 54.46, QED 0.42
Compound (SMILES): O=C(C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)c1ccccc1)NO
InChIKey: OWWMDXXNXLRIMR-GOTSBHOMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity towards human recombinant fibroblast collagenase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 445.52, ALogP 2.71, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): C1=C(c2ccccn2)CCN(CCCCc2ccncc2)C1
InChIKey: JRSQWUYARZZTAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatum using [3H]spiperone
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 293.41, ALogP 3.59, HBA 3, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): N/C(=N\CCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)O)N[N+](=O)[O-]
InChIKey: XXKULJNZGSAAEW-VXGBXAGGSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of endothelial isoform of nitric oxide synthase
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.38, ALogP -1, HBA 6, HBD 5, PSA 185.97, QED 0.11
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1CCCCC1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JGUPCKGMJQXKGM-CGUXNFSNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 1387.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: XJPYUNRZUKADMX-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Receptor binding affinity for recombinant human N/OFQ peptide receptor (NOP) expressed in chinese hamster ovary cells
Measurement: Ki = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1794.1
Compound (SMILES): N[C@H]1CC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1
InChIKey: XUXARIFEKRPTJG-VIHHILSWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of purified human kidney renin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 701.91, ALogP 2.89, HBA 8, HBD 7, PSA 195.35, QED 0.11
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccn1)CC(=O)O
InChIKey: WMDLZMJCSSVCAJ-CYDARLLNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 binding to Cholecystokinin type B receptor in the mouse cerebral cortex.
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
Descriptors: MW 558.68, ALogP 4.57, HBA 5, HBD 3, PSA 124.62, QED 0.33