lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](CC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: GCKJLORRSPKGPL-SSYAZFEXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 659.61, ALogP 4.67, HBA 5, HBD 3, PSA 136.12, QED 0.3
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)O)CC(C)C
InChIKey: BQOKFWQTKSZIMZ-GCJKJVERSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 443.59, ALogP 4.03, HBA 3, HBD 4, PSA 111.29, QED 0.33
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCc1cccc2ccccc12
InChIKey: FZOXRVKTDSMVKZ-FSRLHOSWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 709.67, ALogP 5.87, HBA 5, HBD 4, PSA 144.91, QED 0.17
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: IYZVLEAIOOUSGP-ARBHAYAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 40.09 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1062.29
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: WASDPFOBCFCNLA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 360.42, ALogP 0.11, HBA 8, HBD 2, PSA 118.77, QED 0.79
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(O)cc1
InChIKey: SJSNBTUQKPFFQU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.28, ALogP 0.58, HBA 6, HBD 3, PSA 100.23, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccc(Cl)cc2)cc1
InChIKey: SKDQWINKXYBUSB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.91, ALogP 3.82, HBA 6, HBD 2, PSA 80, QED 0.8
Compound (SMILES): CN(C)CCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O
InChIKey: JFCQULJQIZSKEP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in JR8 cell extract by TRAP assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.51, ALogP 1.94, HBA 6, HBD 0, PSA 81.24, QED 0.59
Compound (SMILES): C[C@H](NP(=O)([O-])[O-])C(=O)N1CCC[C@H]1C(=O)[O-].[K+].[K+].[K+]
InChIKey: AILVYGVMNOGCEO-VDBFCSKJSA-K
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory constant was evaluated against Angiotensin I converting enzyme from rabbit lungs
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 266.19, ALogP -0.87, HBA 3, HBD 4, PSA 127.17, QED 0.49
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(SCc2ccccc2)cc1
InChIKey: DUGQTGGEJXSJQG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): Cc1cccc(SCc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)c1
InChIKey: CEOABUQWSOCGIL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.5, ALogP 3.47, HBA 6, HBD 2, PSA 80, QED 0.82
Compound (SMILES): CCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: PNTYAMMBWDFQRG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 317.44, ALogP 2.83, HBA 6, HBD 2, PSA 89.23, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(c1)COP(=O)(OCC1C=CC(n3cc(C)c(=O)[nH]c3=O)O1)O2
InChIKey: JYKKHTPNZTYTKR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 420.36, ALogP 2.65, HBA 8, HBD 1, PSA 108.85, QED 0.6
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc(F)cc2F)C[C@@H]1C(=O)O
InChIKey: WXEZVXRUAQPIJB-VGIXQKKKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity against CCK-B receptor
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 621.68, ALogP 5.43, HBA 5, HBD 3, PSA 120.96, QED 0.31
Compound (SMILES): CC(C)c1[nH]c2ccccc2c1Cn1ccnc1
InChIKey: NZXGMVRYQLENHC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 239.32, ALogP 3.54, HBA 2, HBD 1, PSA 33.61, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1
InChIKey: PTFIPECGHSYQNR-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Bos taurus
UniProt: P08487
Assay: Inhibition of bovine brain PI-PLCgamma1 at 125 ug/mL
Measurement: IC50 = 92580 nM (pChEMBL 4.03000020980835)
Descriptors: MW 304.52, ALogP 7.03, HBA 1, HBD 1, PSA 20.23, QED 0.37
Compound (SMILES): O=C(O)Cc1ccccc1OCCn1ccnc1
InChIKey: XHXZRHCRJTVDOI-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 1.59, HBA 4, HBD 1, PSA 64.35, QED 0.84
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCCCN)n2)cc1
InChIKey: RIWJHDIYQSQOAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 321.43, ALogP 3.12, HBA 5, HBD 2, PSA 67.07, QED 0.68
Compound (SMILES): CCNC(=O)CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: QXAMGYSAHFAZTP-XGBAOLAVSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 543.62, ALogP 2.18, HBA 6, HBD 2, PSA 107.21, QED 0.49
Compound (SMILES): O=C(CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1)N1CCC1
InChIKey: SIJLSIJRZDSJNG-YMLOERMTSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 555.64, ALogP 2.28, HBA 6, HBD 1, PSA 98.42, QED 0.52
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: KPVDSHPOPXBPGL-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 641.78, ALogP 3.67, HBA 8, HBD 5, PSA 180.19, QED 0.1
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2ccccc2)c1
InChIKey: PTYFCLOWVVBYSX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.4, ALogP 2.45, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NC1CCCc2ccccc21
InChIKey: DXEVDZMNAQUVMY-GBYJYRDPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 699.68, ALogP 5.6, HBA 5, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCCc1ccccc1
InChIKey: IWRBUMHMOCLXHF-QXPUDEPPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 673.64, ALogP 4.76, HBA 5, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(C(=O)O)c1ccccc1
InChIKey: MNIOILVGOWXSII-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 574.51, ALogP 5, HBA 4, HBD 3, PSA 115.81, QED 0.39
Compound (SMILES): CC(Cc1ccccc1)(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: UZPCMZSMKQMINA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 602.56, ALogP 5.26, HBA 4, HBD 3, PSA 115.81, QED 0.34
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1ccccn1)C(=O)O
InChIKey: USCKOPXQXYLWAY-XMMISQBUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 589.52, ALogP 4.26, HBA 5, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(Cc1ccc(Cl)cc1)C(=O)O
InChIKey: OQUSFOUBOFXZKU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 622.98, ALogP 5.52, HBA 4, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC
InChIKey: ITAMRBIZWGDOHW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 550.72, ALogP 5.86, HBA 7, HBD 0, PSA 69.48, QED 0.19
Compound (SMILES): C1=C(c2c[nH]cn2)c2sccc2CC1
InChIKey: VXOQWXOKZCWYOS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 202.28, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): Cc1cccc([C@H](C)c2c[nH]cn2)c1C
InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX 821002 from human adrenergic alpha-2c receptor expressed in CHO cells in presence of GppNHp/Na
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 200.28, ALogP 3.18, HBA 1, HBD 1, PSA 28.68, QED 0.79
Compound (SMILES): Cc1sc(C)c2c1CCCC2c1c[nH]cn1
InChIKey: AOQYWVCOSJELMS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 232.35, ALogP 3.56, HBA 2, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: WOXKDUGGOYFFRN-IIBYNOLFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 389.41, ALogP 2.21, HBA 4, HBD 1, PSA 74.87, QED 0.69
Compound (SMILES): COC[C@H]1CN(c2ccc(OCC[C@@H](O)C(F)(F)F)cc2)C(=O)O1
InChIKey: IALVDLPLCLFBCF-CHWSQXEVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine brain MAOB using kynuramine as a substrate after 30 mins by spectrofluorometric method
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 349.31, ALogP 2.35, HBA 5, HBD 1, PSA 68.23, QED 0.82
Compound (SMILES): COc1cc(Br)c(CC(C)N)cc1OC
InChIKey: JPDVAVONMYSOMF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 274.16, ALogP 2.36, HBA 3, HBD 1, PSA 44.48, QED 0.92
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C)C(N)=O
InChIKey: XFGSVYLLRWBKDX-JBJZNJHGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: IKXVJCGODAGFHR-JBJZNJHGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](N(C)C(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: RFRFOINVWYAOEL-WWBNSYMRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 1046.29
Compound (SMILES): COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1
InChIKey: IXQVSPJASYAWGA-MRLTYDNFSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 520.63, ALogP 4.14, HBA 4, HBD 1, PSA 68.88, QED 0.43
Compound (SMILES): CCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: QJCRSWYAHIMXOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 401.6, ALogP 5.17, HBA 6, HBD 2, PSA 89.23, QED 0.45
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COC2CCCCC2)c1
InChIKey: VBTPIRBEIMLOSF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 329.45, ALogP 2.72, HBA 6, HBD 2, PSA 89.23, QED 0.89
Compound (SMILES): C[C@H](NP(=O)([O-])Oc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)[O-].[Na+].[Na+]
InChIKey: YBDMDTQMEWURMZ-ZUCQERFBSA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Binding affinity against Angiotensin I converting enzyme
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 387.29, ALogP 1.13, HBA 6, HBD 3, PSA 159.31, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O
InChIKey: ADFWQBGTDJIESE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF (unknown origin) using histone H3/[acetyl-3H]-acetyl coenzyme A as substrate
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 348.53, ALogP 6.72, HBA 2, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)cc1
InChIKey: JUIQWFAFVNBCAY-HVOSOHGQSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 504.63, ALogP 4.44, HBA 3, HBD 1, PSA 59.65, QED 0.45
Compound (SMILES): NC(=O)CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: CHAPJCSKENISSM-OYBFMBOMSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 515.57, ALogP 1.53, HBA 6, HBD 2, PSA 121.2, QED 0.53
Compound (SMILES): C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: WPWUFUBLGADILS-WDSKDSINSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 186.21, ALogP -0.59, HBA 3, HBD 2, PSA 83.63, QED 0.6
Compound (SMILES): c1cc(-c2c[nH]cn2)c2ccsc2c1
InChIKey: QRRRICPYXPJYEH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: in vitro alpha-2B adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 200.27, ALogP 3.29, HBA 2, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): C1=C(c2c[nH]cn2)c2ccsc2CC1
InChIKey: BAADWHDQAKDYLX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: in vitro alpha-2B adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 202.28, ALogP 2.85, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): c1nc(C2CCCc3sccc32)c[nH]1
InChIKey: BFSPTAYUYXLBEU-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: in vitro alpha-2B adrenergic receptor binding assay from rats, using RX 821002 as the displaceable ligand
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 204.3, ALogP 2.94, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): C/C(=N\NC(N)=S)c1ccccn1
InChIKey: RIFVPOHZBSIFRL-IZZDOVSWSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 194.26, ALogP 0.64, HBA 3, HBD 2, PSA 63.3, QED 0.41
Compound (SMILES): NC(=O)COc1ccc(OCCn2ccnc2)cc1
InChIKey: FVHPPNQVWXKXJC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15393
Assay: Inhibition of rat adrenal 11-beta-hydroxylase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 0.83, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1n[nH]c(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)n1
InChIKey: NVAIYMVSMZKECH-SAYPORNDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 727.87, ALogP 1.67, HBA 8, HBD 8, PSA 265.46, QED 0.04
Compound (SMILES): CN(C)C(=O)c1ccc(OCCn2ccnc2)cc1
InChIKey: UWQUNZHUCOQTJQ-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.31, ALogP 1.66, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): CCOC(=O)c1ccccc1OCCn1ccnc1
InChIKey: FULAWMFIDGDUIW-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.29, ALogP 2.14, HBA 5, HBD 0, PSA 53.35, QED 0.75
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12
InChIKey: SAEQKQVPZNTBGL-IDCGIGBZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 695.64, ALogP 6.2, HBA 5, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12
InChIKey: SAEQKQVPZNTBGL-UFXYQILXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 695.64, ALogP 6.2, HBA 5, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): C[C@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: LSKIAVDUXFFGTG-HJPURHCSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.47, ALogP 4.21, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): C[C@@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: LSKIAVDUXFFGTG-MWTRTKDXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 5645 nM (pChEMBL 5.25)
Descriptors: MW 381.47, ALogP 4.21, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FYBMJYGUSUOFHS-CMFSLASXSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 789.94, ALogP 3.01, HBA 8, HBD 9, PSA 262.96, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C(F)=C/c2ccccc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YBQUCTNLNCQMEY-GRFJALDFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 731.83, ALogP 1.78, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CWFFBAZLZHIIGR-FTGFBZEVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 758.84, ALogP 1.39, HBA 10, HBD 9, PSA 306.1, QED 0.02
Compound (SMILES): CN(C)CC(=O)CN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: ZIBPPAKDRLGRHD-XZJVENGMSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 543.62, ALogP 1.79, HBA 7, HBD 1, PSA 98.42, QED 0.51
Compound (SMILES): N[C@@H](CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Agonist potency against cloned Metabotropic glutamate receptor 6 (mGluR-6).
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): NC(=O)c1ccc(OCCn2ccnc2)cc1
InChIKey: DVALIYTWWUIPGC-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of porcine aorta prostacyclin PGI-2 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.06, HBA 4, HBD 1, PSA 70.14, QED 0.84
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCCCc1ccccc1
InChIKey: KNAQWLKHEMSQKQ-FICMROCWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 687.66, ALogP 5.15, HBA 5, HBD 4, PSA 144.91, QED 0.19
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCCc1ccccc1
InChIKey: YVLUCRUXFFOUAF-GEVKEYJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 659.61, ALogP 4.37, HBA 5, HBD 4, PSA 144.91, QED 0.25
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2c1CCCC2
InChIKey: UOBAAOMIWCFYNW-UFXYQILXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 699.68, ALogP 5.92, HBA 5, HBD 4, PSA 144.91, QED 0.22
Compound (SMILES): CN(C)C(=O)CCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: ZBBJEXJYASHZEV-XGBAOLAVSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 543.62, ALogP 2.13, HBA 6, HBD 1, PSA 98.42, QED 0.53
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2n[nH]c(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n2)cc1
InChIKey: VEBFQZXMHJSCBY-SWXKUJDOSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 743.87, ALogP 1.29, HBA 9, HBD 8, PSA 274.69, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccc(Cl)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NQVLOIYDAVSHMU-NIDMRMLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 748.29, ALogP 2.14, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccc(C(F)(F)F)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CHPRKJJVAJVJQU-NIDMRMLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 781.84, ALogP 2.51, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)OC(C)(C)C)C2=O)c1
InChIKey: BEXFBMPJEUUUPA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.51, ALogP 3.81, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): O=C1c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: AETJFEZDSLASSU-IXCJQBJRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human recombinant Estrogen receptor beta was determined
Measurement: IC50 = 2732 nM (pChEMBL 5.559999942779541)
Descriptors: MW 459.54, ALogP 5.06, HBA 6, HBD 2, PSA 79.23, QED 0.54
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RIZMYQPZIRYCQC-GSDHBNRESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 617.75, ALogP 2.46, HBA 6, HBD 7, PSA 205.43, QED 0.08
Compound (SMILES): Cc1cc(-c2cc3ccc(O)cc3s2)ccc1O
InChIKey: NEUUJMRQZLDXTH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.33, ALogP 4.29, HBA 3, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): Oc1ccc2cc(-c3ccc(O)c(F)c3)sc2c1
InChIKey: REONGODOQFAVDH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 260.29, ALogP 4.12, HBA 3, HBD 2, PSA 40.46, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3ccc(O)cc3s2)cc1
InChIKey: GLGSXNORTCZYDV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Activation of estrogen response element in HeLa cells stably transfected with human Estrogen receptor beta.
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 240.33, ALogP 4.58, HBA 2, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): N#Cc1ccc(C(c2ccc(C#N)cc2)n2ccnc2)cc1
InChIKey: NRXVWQIGPASRKU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.32, ALogP 3.26, HBA 4, HBD 0, PSA 65.4, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC(=O)C(NC(=O)[C@@H](CC(C)C)NC(=O)OCc2ccccc2)C1
InChIKey: GXENQLUSOCKXDN-JZGSEIKYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against Human cathepsin B
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 594.71, ALogP 3.56, HBA 7, HBD 3, PSA 143.14, QED 0.32
Compound (SMILES): Cc1ccc(C)cc1
InChIKey: URLKBWYHVLBVBO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 106.17, ALogP 2.3, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CC(N)C(O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): N#Cc1ccc([C@@H]2CCCc3cncn32)cc1
InChIKey: CLPFFLWZZBQMAO-AWEZNQCLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibition of human placental Cytochrome P450 19A1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 223.28, ALogP 2.68, HBA 3, HBD 0, PSA 41.61, QED 0.75
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@@H]1Sc1ccccc1)OCc1ccccc1
InChIKey: LKVLCOTZWXWKQV-SGIRGMQISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 475.57, ALogP 3.26, HBA 5, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): COc1cc(CN2CCc3c(oc4nc(N)nc(N)c34)C2)cc(OC)c1OC
InChIKey: OBMNCAYDFVMEHU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 385.42, ALogP 1.97, HBA 9, HBD 2, PSA 121.89, QED 0.68
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(Cl)cc1Cl)CC3
InChIKey: GUXRAMSKYHJDIN-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccc(Cl)c(Cl)c1)CC3
InChIKey: HWGBPJKQIYQYPG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): CN1CCN(c2cccc3ccc(OCCOc4ccc5[nH]cc(CCN)c5c4)cc23)CC1
InChIKey: CCEYDGKRXQRJOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 444.58, ALogP 4.03, HBA 5, HBD 2, PSA 66.75, QED 0.4
Compound (SMILES): CCCCCCCOc1cccc(Cc2cnc(N)nc2N)c1
InChIKey: ARHDQCNCQPWFCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from humans.
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 314.43, ALogP 3.58, HBA 5, HBD 2, PSA 87.05, QED 0.69
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: UAHFGYDRQSXQEB-PWPYQVNISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity against human melanocortin 4 receptor (hMC4R) using [125I]- agouti related protein (AGRP) as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1646.87
Compound (SMILES): COC(=O)c1cc2cc(S(C)(=O)=O)ccc2n1Cc1ccc(Cl)cc1
InChIKey: UBZBOEWMQPWUKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.85, ALogP 3.53, HBA 5, HBD 0, PSA 65.37, QED 0.65
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)Nc4ccc(NC(=O)COc5ccc6[nH]cc(CCN)c6c5)cc4)cc23)CC1
InChIKey: CGHABSNFJJPLNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 606.73, ALogP 4.61, HBA 7, HBD 4, PSA 124.95, QED 0.17
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(C(=O)COc5ccc6cccc(N7CCN(C)CC7)c6c5)CC4)cc23)CC1
InChIKey: VTQFKNOCGMLKLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was evaluated at human recombinant 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 650.82, ALogP 3.63, HBA 8, HBD 0, PSA 72.04, QED 0.29
Compound (SMILES): N=C(N)NCCN1CCCCCCC1
InChIKey: ACGDKVXYNVEAGU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.31, ALogP 0.74, HBA 2, HBD 3, PSA 65.14, QED 0.46
Compound (SMILES): Nc1ncc(Cc2cc(CO)cc(CO)c2)c(N)n1
InChIKey: LDJJOBOSGIJBCF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 260.3, ALogP 0.22, HBA 6, HBD 4, PSA 118.28, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: MSLIBSZZLAWHQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 393.24, ALogP 4.74, HBA 4, HBD 2, PSA 77.81, QED 0.63
Compound (SMILES): Nc1ncc(Cc2cccc(I)c2)c(N)n1
InChIKey: LANUFFUDCPUKAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 326.14, ALogP 1.84, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: PBDJWRUCRSLDEM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 258.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 405.26, ALogP 4.57, HBA 4, HBD 2, PSA 77.81, QED 0.63
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1
InChIKey: ABDIOQXDBJMGHB-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of peptide substrate phosphorylation by epidermal growth factor receptor
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.34, ALogP 4.67, HBA 5, HBD 2, PSA 81.05, QED 0.53
Compound (SMILES): COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3c(c2)NCCC3)cc1
InChIKey: UXRWZYYMQOXLII-PPTMTGTBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 516.68, ALogP 5.7, HBA 6, HBD 2, PSA 60.98, QED 0.3
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1c(Cl)cccc1Cl)CC3
InChIKey: NASYGORLJXOZGP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 364.24, ALogP 3.25, HBA 6, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): COc1cc(CN2CCc3c(oc4nc(N)nc(N)c34)C2)cc(OC)c1
InChIKey: HSFPYVULWOKBHY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 > 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 355.4, ALogP 1.96, HBA 8, HBD 2, PSA 112.66, QED 0.73
Compound (SMILES): CC(C)CO[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VGKJNJDNQCLECA-MZKRTTBSSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human Cathepsin K
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.51, ALogP 2.14, HBA 5, HBD 3, PSA 105.76, QED 0.49
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: VAGUZCYSBGOWIA-RQLPUAOISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to cloned human Opioid receptor delta 1 transfected into hamster ovary cells using [3H]DPDPE as a radioligand.
Measurement: Ki = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 395.5, ALogP 2.53, HBA 5, HBD 2, PSA 62.16, QED 0.72
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1C)[C@@H]2O5
InChIKey: BELNGJAALXEXDR-JPTYMVJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to cloned human Opioid receptor delta 1 transfected into hamster ovary cells using [3H]DPDPE as a radioligand.
Measurement: Ki = 8.47 nM (pChEMBL 8.069999694824219)
Descriptors: MW 423.55, ALogP 3.16, HBA 5, HBD 2, PSA 62.16, QED 0.68
Compound (SMILES): CCOC(=O)C(C)(C)NCC(O)COc1ccccc1C(=O)OC
InChIKey: RIUWFNRBLOATHM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation at a duration of 3h
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 339.39, ALogP 1.14, HBA 7, HBD 2, PSA 94.09, QED 0.65
Compound (SMILES): CCOC(=O)CCNCC(O)COc1ccccc1C(=O)OC
InChIKey: PFPVTLDKMFUMEO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation at a duration of 3h
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 325.36, ALogP 0.76, HBA 7, HBD 2, PSA 94.09, QED 0.48
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
InChIKey: IPCCGVSSQPPAAN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for displacement of 3[H] oxytocin from rat OT receptor (in vitro)
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 608.57, ALogP 4.69, HBA 7, HBD 1, PSA 114.09, QED 0.34
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIKey: GSVIQADQNZROAL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory activity against Dual specificity mitogen-activated protein kinase kinase using direct MEK assay (which by-passes the need for activated Raf by using an activated GST-MEK)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O
InChIKey: DHSUYTOATWAVLW-WFVMDLQDSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 358.46, ALogP 1.43, HBA 5, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)(C)C)cc1
InChIKey: ZSVATMHGHAZWON-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Ability to block Beta-1 adrenergic receptor in guinea pig right atria preparation at a duration of 40 min
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 309.41, ALogP 1.92, HBA 5, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): CO[C@]12C=CC3(CC14CCC(C)(C)[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: ZKAKTJKHXAIHBA-DDXVUPJYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to cloned human Opioid receptor delta 1 transfected into hamster ovary cells using [3H]DPDPE as a radioligand.
Measurement: Ki = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 463.62, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.67
Compound (SMILES): COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: AQNDDEOPVVGCPG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 295.38, ALogP 1.53, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIKey: SLTRHTRCERUIHA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.35, ALogP 1.6, HBA 5, HBD 2, PSA 67.79, QED 0.71
Compound (SMILES): CO[C@]12C=CC3(CC14CCC[C@H]4O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)[C@@H]2O5
InChIKey: RLFSNZBLDVZMLA-MCRZJHBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to cloned human Opioid receptor delta 1 transfected into hamster ovary cells using [3H]DPDPE as a radioligand.
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 435.56, ALogP 3.31, HBA 5, HBD 2, PSA 62.16, QED 0.71