lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: KVGUDDLSFDAMQV-WQNMWPLOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 796.97, ALogP 4.5, HBA 7, HBD 8, PSA 225.64, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)CCC(=O)N(C)C(Cc1ccccc1)C(N)=O
InChIKey: NDTPEMWJSOITMC-OBACSPHBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 811, ALogP 4.79, HBA 7, HBD 6, PSA 208.06, QED 0.07
Compound (SMILES): NC/C=C/C(N)(C(=O)O)C(F)F
InChIKey: SMKZHIMEFTXNNG-OWOJBTEDSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 180.15, ALogP -0.45, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): CCN1CCc2cccc(C(c3cccc(Cl)c3)n3ccnc3)c21
InChIKey: QRTIJMRHANZUDX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 of human placental microsomes with [1-beta,2beta-3H]testosterone
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.85, ALogP 4.56, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): CCN1CCc2cc(Cl)cc(C(c3ccc(F)cc3)n3ccnc3)c21
InChIKey: ZZVWJQNVTDFWKN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 of human placental microsomes with [1-beta,2beta-3H]testosterone
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 355.84, ALogP 4.7, HBA 3, HBD 0, PSA 21.06, QED 0.68
Compound (SMILES): CCN1CCc2cc(Br)cc(C(c3ccc(F)cc3)n3ccnc3)c21
InChIKey: PLODWZXPMXDIRZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of cytochrome P450 19A1 of human placental microsomes with [1-beta,2beta-3H]testosterone
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.3, ALogP 4.8, HBA 3, HBD 0, PSA 21.06, QED 0.63
Compound (SMILES): COC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: NVYMEDQKBQMAKF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against the partially purified human Inducible nitric oxide synthase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 479.5, ALogP 1.35, HBA 10, HBD 1, PSA 123.94, QED 0.56
Compound (SMILES): CC1CCN(C(=O)N(Cc2ccc(C(=N)NO)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: KXJCWRLQLZOYIQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.61, ALogP 3.69, HBA 5, HBD 4, PSA 125.83, QED 0.24
Compound (SMILES): CC1CCN(C(=O)N(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WXLILDXQUZIWFM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 479.61, ALogP 3.67, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): CCCCNC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(Cc1cccnc1)c1nnc2c(CCC)nc(-c3cccnc3)cn12)C(C)C
InChIKey: LGPIXWBRAXFATQ-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 696.94, ALogP 6.25, HBA 9, HBD 3, PSA 147.29, QED 0.1
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: QAQMESYTRBVRBT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 558.75, ALogP 4.78, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=O)/C=C/C(=O)OC)ccc3n2CCN(CC)CC)cc1
InChIKey: NIHXAEHUKKYQEW-CCEZHUSRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to neuroblastoma X glioma hybrid cell NG108-15 (Opioid receptor delta 1)membranes
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 478.59, ALogP 4.04, HBA 7, HBD 1, PSA 85.69, QED 0.31
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N=C=S)ccc3n2CCN(CC)CC)cc1
InChIKey: QIIKEXXYYPDZHL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to neuroblastoma X glioma hybrid cell NG108-15 (Opioid receptor delta 1)membranes
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 408.57, ALogP 5.1, HBA 6, HBD 0, PSA 42.65, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NC(=O)CBr)cc2)CC1
InChIKey: BJAUVSZJAWLQJQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to neuroblastoma X glioma hybrid cell NG108-15 (Opioid receptor delta 1)membranes
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.43, ALogP 4.47, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 by displacement of radioligand [3H]-DAGO in rat brain membrane
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCN1Cc1ccc(O)c(O)c1)Nc1ccccc1
InChIKey: PJPZZKWVPQUGOC-FTJBHMTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 545.71, ALogP 4.6, HBA 5, HBD 5, PSA 100.43, QED 0.13
Compound (SMILES): NCCCC(N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): NC/C=C/C(N)(CF)C(=O)O
InChIKey: VZKIJNFPNWRGLM-OWOJBTEDSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 162.16, ALogP -0.75, HBA 3, HBD 3, PSA 89.34, QED 0.47
Compound (SMILES): NCCCC(N)(CF)C(=O)O
InChIKey: PYSFCFGTQFSVRE-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: In vitro inhibition against ornithine decarboxylase
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 164.18, ALogP -0.52, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): FCC1Cc2ccc(I)cc2CN1
InChIKey: VNLSZKOFVZLVCH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 291.11, ALogP 2.28, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): FCC1Cc2ccc(Br)cc2CN1
InChIKey: KJOCLAIPXOCSLQ-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Affinity for bovine Phenylethanolamine N-Methyltransferase (PNMT)
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 244.11, ALogP 2.43, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): C=C(Cl)C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: UDQTWCPWUCXLPN-CUUMVBPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Compound was tested for Inhibition of [3H]DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 414.93, ALogP 3.08, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@@H]1CCCO1
InChIKey: JASMTTLIMCQUTI-ROUUACIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 404.58, ALogP 2.98, HBA 3, HBD 3, PSA 65.96, QED 0.41
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3ccccc23)n1
InChIKey: YGNDGXONMOELRB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.44, ALogP 3.96, HBA 4, HBD 1, PSA 51.38, QED 0.77
Compound (SMILES): CC(C)C(C/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)C(C)C
InChIKey: YICZBOMOCOUNSS-OCKHKDLRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 410.6, ALogP 4.77, HBA 5, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: AKLDTUYECWDWIE-MQNAVGNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C=C(Cl)C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
InChIKey: MVSBLZZXOLNTIU-NGCYQRTHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Compound was tested for Inhibition of [3H]DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 428.92, ALogP 2.4, HBA 5, HBD 2, PSA 78.87, QED 0.72
Compound (SMILES): C=C(Cl)C(=O)N[C@@H]1CCC2C3Cc4ccc(O)c5c4C2(CCN3C)[C@H]1O5
InChIKey: VGEFGSWMGRTTKI-SDXGEFGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Compound was tested for Inhibition of [3H]DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 374.87, ALogP 2.3, HBA 4, HBD 2, PSA 61.8, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: KFGUVXFIUYMGHH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 465.58, ALogP 3.43, HBA 4, HBD 3, PSA 119.59, QED 0.29
Compound (SMILES): CCCO[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: BFYGYJUKJUSWPM-NGZCFLSTSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.29, ALogP -0.12, HBA 6, HBD 2, PSA 93.55, QED 0.8
Compound (SMILES): CC1CCCCN1C(=O)N(Cc1ccc(C(=N)NO)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: BAHWCCUGNLIIBV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 495.61, ALogP 3.83, HBA 5, HBD 4, PSA 125.83, QED 0.23
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1
InChIKey: IHUDYFAESCLJTD-MSOLQXFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 403.6, ALogP 2.14, HBA 3, HBD 4, PSA 68.43, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1C(=O)NC[C@H]1CCCO1
InChIKey: OGGKHNKZMNJZRQ-ZWKOTPCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.51, ALogP 2.4, HBA 3, HBD 3, PSA 82.7, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)NC[C@@H]1Cc2ccccc2CN1/C(S)=N/C[C@H]1CCCO1
InChIKey: JASMTTLIMCQUTI-ZWKOTPCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.58, ALogP 2.98, HBA 3, HBD 3, PSA 65.96, QED 0.41
Compound (SMILES): CN(C)C1CCN(CCOc2ccc(-c3cccc(N)n3)c3ccccc23)CC1
InChIKey: GOZHUVSZDFEZQU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 390.53, ALogP 3.89, HBA 5, HBD 1, PSA 54.62, QED 0.69
Compound (SMILES): Nc1cccc(-c2ccc(OCC3CC4CCN3CC4)c3ccccc23)n1
InChIKey: LVAYROCXCGELAH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 359.47, ALogP 4.35, HBA 4, HBD 1, PSA 51.38, QED 0.75
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccoc2)C1
InChIKey: PYRDKFKAOMQLLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 299.41, ALogP 4.37, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): CCCN(CCC)C1COc2c(O)cccc2C1
InChIKey: PXSSMALRVSYAFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Potency to displace the specific in vitro binding of [3H]DP-5,6-ADTN to rat striatal membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 249.35, ALogP 2.82, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC1(C)OC[C@@H]([C@H]2OC(O)=C(O)C2=O)O1
InChIKey: KLQRPFQLSOJOQI-MHTLYPKNSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00689
Assay: The compound was tested for inhibition of malt Alpha-amylase by Megazyme assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.19, ALogP 0.39, HBA 6, HBD 2, PSA 85.22, QED 0.66
Compound (SMILES): Cn1cnc(C[C@H](NC(=O)[C@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1
InChIKey: SFHRGIWZPBPAKE-AGIUHOORSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Binding affinity against TRH-R receptor in AtT-20 mouse pituitary tumor cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 376.42, ALogP -1.8, HBA 6, HBD 3, PSA 139.42, QED 0.54
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1
InChIKey: ZETOYWKJNIJFCR-KKUMJFAQSA-N
Target: Thyrotropin-releasing hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: P21761
Assay: Binding affinity against TRH-R receptor in AtT-20 mouse pituitary tumor cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 372.43, ALogP -0.53, HBA 4, HBD 3, PSA 121.6, QED 0.62
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccccc2OCC)cc1
InChIKey: MUOHIXSZSNNHEE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 459.55, ALogP 5.34, HBA 6, HBD 1, PSA 86.47, QED 0.34
Compound (SMILES): O=C1c2ccccc2CN1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: UQLCGVMANUPFJO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 378.5, ALogP 3.07, HBA 5, HBD 0, PSA 39.68, QED 0.7
Compound (SMILES): C=C(Cl)C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(C)C2C5
InChIKey: PTGZFXLUQBYANI-TVXOJQFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Compound was tested for Inhibition of [3H]DAMGO (0.25 nM) binding to mu receptor from bovine striatal membranes
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 388.85, ALogP 1.62, HBA 5, HBD 2, PSA 78.87, QED 0.75
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](OCCCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: ZTDSDOIIMFFBIT-UXLLHSPISA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 1.1, HBA 6, HBD 2, PSA 93.55, QED 0.76
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](OCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: GJTKOUZJXOYYLX-GUTXKFCHSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.33, ALogP 0.67, HBA 6, HBD 2, PSA 93.55, QED 0.86
Compound (SMILES): CCOC(=O)C1=C(C)N=C2SC(c3c(Cl)cccc3Cl)=CN2C1c1ccccc1OC
InChIKey: FBASMBMCSXJNML-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 475.4, ALogP 6.3, HBA 6, HBD 0, PSA 51.13, QED 0.48
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: WPECHTREAJBIKW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 307.4, ALogP 3.42, HBA 4, HBD 1, PSA 51.38, QED 0.78
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNc1ccccc1
InChIKey: WWOVBVYUUUDWEQ-URZJWIJPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 336.48, ALogP 4.03, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1
InChIKey: OSFSWZUCOBPVDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.45, ALogP 5.8, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): N#Cc1ccccc1CN1CCC[C@@H]1CNC(=S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: QPFGCOABLMFUKY-WDYNHAJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 538.72, ALogP 4.65, HBA 4, HBD 3, PSA 83.43, QED 0.38
Compound (SMILES): N#Cc1cccc(CN2CCC[C@@H]2CNC(=S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1
InChIKey: KWTQGLVVTZSHPB-WDYNHAJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 538.72, ALogP 4.65, HBA 4, HBD 3, PSA 83.43, QED 0.38
Compound (SMILES): COc1cccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1
InChIKey: ANAXRNZQQHJJAO-IZLXSDGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 543.74, ALogP 5.19, HBA 4, HBD 3, PSA 69.2, QED 0.21
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccc(C(C)=O)cc2)C1
InChIKey: GDCQIEHJIRJTNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.5, ALogP 4.55, HBA 4, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CCCN(CCC)C1COc2c(cccc2C(=O)c2ccc(C(F)(F)F)cc2)C1
InChIKey: ONJLWYBUUWLSBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]-8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cortical membranes
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 405.46, ALogP 5.36, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=C(O)C(Oc1ccc(Cl)cc1C1CCCCC1)c1ccc(Cl)cc1
InChIKey: QOZCPGWRHWUFPG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 379.28, ALogP 6.25, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CCCCCCOc1ccccc1C(Oc1ccc(Cn2c(CCC)nc3c(C)ccnc32)cc1)C(=O)O
InChIKey: SSVGDFLGOLHOEM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.65, ALogP 6.9, HBA 6, HBD 1, PSA 86.47, QED 0.18
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZPAUMFOJNAADJN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 406.56, ALogP 3.85, HBA 5, HBD 0, PSA 39.68, QED 0.58
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC(C)CC3CCCCC3)C(O)CC(=O)NC(CC(C)C)C(=O)NCc3cccc(CN)c3)nnc12
InChIKey: WDUMVJRIAGVQSC-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 872.17, ALogP 7.25, HBA 10, HBD 5, PSA 189.52, QED 0.05
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccccc1
InChIKey: SBNQDANULLAFPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound dose required to inhibit HIV-1 reverse transcriptase enzyme(rRT) activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.38, ALogP 3.91, HBA 5, HBD 0, PSA 70.19, QED 0.48
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCNCc1ccccc1
InChIKey: QLMKPYVTKMCVIO-MQNAVGNWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 350.51, ALogP 3.71, HBA 3, HBD 2, PSA 35.5, QED 0.81
Compound (SMILES): CCN(CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: XWZCZVLFGAYTMR-PUZWTLIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]pentazocine binding to sigma-1 sites in guinea pig brain membranes
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 364.53, ALogP 4.44, HBA 3, HBD 1, PSA 26.71, QED 0.85
Compound (SMILES): Oc1cccc(Cl)c1
InChIKey: HORNXRXVQWOLPJ-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Dissociation constant against T4 lysozyme mutant L99A/M102Q
Measurement: Kd = 56000 nM (pChEMBL 4.25)
Descriptors: MW 128.56, ALogP 2.05, HBA 1, HBD 1, PSA 20.23, QED 0.57
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YSPOTMDNGADFCJ-WUVHBKSUSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 609.72, ALogP 6.86, HBA 8, HBD 1, PSA 114.5, QED 0.09
Compound (SMILES): O=C1c2ccccc2CN1CCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: DODCYUIQFWNTQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.58, ALogP 4.24, HBA 5, HBD 0, PSA 39.68, QED 0.54
Compound (SMILES): O=C1c2ccccc2CN1CCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: IXZQIGXIYXCIQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 392.53, ALogP 3.46, HBA 5, HBD 0, PSA 39.68, QED 0.67
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2cnc3nc(N)nc(O)c3n2)cc1)C(=O)O
InChIKey: ODGLNGSSLASZFM-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Binding affinity for hog liver Folyl-polyglutamate synthase was evaluated
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 426.44, ALogP 0.24, HBA 10, HBD 6, PSA 202.26, QED 0.27
Compound (SMILES): Cc1ccc(C(OCCn2c([N+](=O)[O-])cnc2C)c2ccccc2)cc1
InChIKey: DIQGJQZUFCSLAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound dose required to inhibit HIV-1 reverse transcriptase enzyme(rRT) activity
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 351.41, ALogP 4.21, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): Cc1csc(CC(NS(=O)(=O)c2cccc3c2NCC(C)(C)C3)C(=O)N2CCC(CCO)CC2)n1
InChIKey: LWJIZXMIKKRPQT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 520.72, ALogP 2.96, HBA 7, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): N=C(N)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: CEAMGXQGUYMUIE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.61, ALogP 3.82, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): N/C(=N\O)c1cccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: GJDCYHGXHQTSHH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 495.61, ALogP 3.63, HBA 5, HBD 3, PSA 128.33, QED 0.21
Compound (SMILES): CCCc1nc(-c2cccnc2)cn2c(C(Cc3cccnc3)C(=O)NC(CC3CCCCC3)C(=O)C(F)(F)C(=O)NCCC(C)C)nnc12
InChIKey: RJBYFTSNSHBCAM-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 688.82, ALogP 5.68, HBA 9, HBD 2, PSA 144.13, QED 0.14
Compound (SMILES): CC(C)CCNC(=O)C(F)(F)C(=O)C(CC1CCCCC1)NC(=O)Cc1nnc2c(CC(C)C)nc(-c3ccccc3)cn12
InChIKey: FNDXKBLQHFFHMP-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 610.75, ALogP 5.35, HBA 7, HBD 2, PSA 118.35, QED 0.24
Compound (SMILES): CN1CCN(CCOc2ccc(-c3cccc(N)n3)c3c2CCC3)CC1
InChIKey: AARJQDPYTYPQGF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 352.48, ALogP 2.45, HBA 5, HBD 1, PSA 54.62, QED 0.9
Compound (SMILES): NC1C2CCC1c1c2cccc1C(F)(F)F
InChIKey: HHIJEPNAHYLKPE-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.23, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CC(N)c1cccc(Cl)c1Cl
InChIKey: CZJMQTZQSNUDNV-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Binding affinity to human free PNMT
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 190.07, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Clc1ccc2c(c1Cl)CNCCC2
InChIKey: IADAQXMUWITWNG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Inhibitory potency against alpha-2-adrenoceptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 216.11, ALogP 3.03, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CCCc1nc2c(C)ccnc2n1Cc1ccc(OC(C(=O)O)c2ccccc2OC)cc1
InChIKey: INLKHARSPJICMT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for Angiotensin II receptor, type 1 binding affinity using rabbit aorta binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 445.52, ALogP 4.95, HBA 6, HBD 1, PSA 86.47, QED 0.39
Compound (SMILES): Nc1nc(O)c2c(Cl)c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WYQHHZWQYMKJMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.87, ALogP 2.23, HBA 8, HBD 6, PSA 187.76, QED 0.27
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)nc1
InChIKey: RGMYZJYRYHPFBW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 449.47, ALogP 4.26, HBA 8, HBD 0, PSA 105.98, QED 0.43
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc(CN)cs2)C(=O)N2CCC(CCO)CC2)C1
InChIKey: YAYFKCOQMKSBFP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 535.74, ALogP 2.11, HBA 8, HBD 4, PSA 137.65, QED 0.39
Compound (SMILES): COc1ccccc1C1C(C(=O)NCCN(C)C)=C(C)N=C2SC(c3c(Cl)cccc3Cl)=CN21
InChIKey: UEDGMQJSXUGZAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 517.48, ALogP 5.41, HBA 6, HBD 1, PSA 57.17, QED 0.53
Compound (SMILES): COc1ccccc1C1C(C(=O)OCCCN(C)C)=C(C)N=C2SC(c3c(Cl)cccc3Cl)=CN21
InChIKey: ZOSLPHMYWVWJOI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 532.49, ALogP 6.23, HBA 7, HBD 0, PSA 54.37, QED 0.3
Compound (SMILES): CC1=C(C(=O)OCCN(C)C)C(c2ccccc2OC(C)C)N2C=C(c3c(Cl)cccc3Cl)SC2=N1
InChIKey: KTYIETCDDNNOLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 546.52, ALogP 6.62, HBA 7, HBD 0, PSA 54.37, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)OCN1C(=O)c2c(C(C)CC)cccc2S1(=O)=O
InChIKey: IVXZMLNXFGQCCP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against Human leukocyte elastase
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 405.41, ALogP 3.5, HBA 7, HBD 0, PSA 99.21, QED 0.58
Compound (SMILES): CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1NCc1ccc(OC)c(Cl)c1
InChIKey: XXAGNOMNFKSMBE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 from human platelets
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.83, ALogP 5.7, HBA 5, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): Nc1cccc(-c2ccc(OCCN3CCCC3)c3c2CCC3)n1
InChIKey: LKMDSVRPEYBFHA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 323.44, ALogP 3.29, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CN(C)CCOc1ccc(-c2cccc(N)n2)c2c1CCC2
InChIKey: ASCIWHQKWHDNRB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.4, ALogP 2.76, HBA 4, HBD 1, PSA 51.38, QED 0.92
Compound (SMILES): CN1CCC(Oc2ccc(-c3cccc(N)n3)c3ccccc23)C1
InChIKey: KULJYMFZZGRXIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 319.41, ALogP 3.57, HBA 4, HBD 1, PSA 51.38, QED 0.8
Compound (SMILES): CN1CCCC1COc1ccc(-c2cccc(N)n2)c2ccccc12
InChIKey: GNKJVGOVADALEV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 333.44, ALogP 3.96, HBA 4, HBD 1, PSA 51.38, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@@H](O)[C@H](OCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: GJTKOUZJXOYYLX-UMVBOHGHSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.33, ALogP 0.67, HBA 6, HBD 2, PSA 93.55, QED 0.86
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)nc1
InChIKey: AGXJJWJDXVZXBF-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 474.35, ALogP 5.84, HBA 6, HBD 0, PSA 87.52, QED 0.35
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1cc(F)cc(F)c1)c1ccc(C#N)nc1
InChIKey: NMODPAHHKRMSIL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 441.44, ALogP 4.81, HBA 6, HBD 0, PSA 87.52, QED 0.43
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1-c1ccc(F)c(Cl)c1)c1ccc(C#N)nc1
InChIKey: XBLAJQIOYXLORX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of transfer of [3H]FPP to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 457.9, ALogP 5.32, HBA 6, HBD 0, PSA 87.52, QED 0.39
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: AGZPUSHGNOUMEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding at Dopamine receptor D2 from rat striata.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.57, ALogP 3.88, HBA 6, HBD 0, PSA 56.75, QED 0.42
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: YKKGANFNJXSMSN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity was measured by displacement of [3H]- raclopride from D2 receptor isolated from the striata of male Dawley rats
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 420.54, ALogP 3.49, HBA 6, HBD 0, PSA 56.75, QED 0.45
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc3ccncc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: ILSLVSHIPVXIBA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its inhibitory activity against Thrombin
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 559.73, ALogP 4.17, HBA 7, HBD 2, PSA 104.29, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCCCCCC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: WZYMCRWLEDQPRW-HLXFJAIWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 825.02, ALogP 5.28, HBA 7, HBD 8, PSA 225.64, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCCCCC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: FEPJKZRPPKBBEX-OBACSPHBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 811, ALogP 4.89, HBA 7, HBD 8, PSA 225.64, QED 0.05
Compound (SMILES): COc1ccccc1C1C(C(=O)OCCN(C)C)=C(C)N=C2SC(c3ccc(Cl)cc3Cl)=CN21
InChIKey: HDWTUYRDCPHOSH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 518.47, ALogP 5.84, HBA 7, HBD 0, PSA 54.37, QED 0.43
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=O)CBr)ccc3n2CCN(CC)CC)cc1
InChIKey: BHQGYLBZJOENGC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: The binding affinity was evaluated against [3H]dalamid binding to neuroblastoma X glioma hybrid cell NG108-15 (Opioid receptor delta 1)membranes
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.44, ALogP 4.7, HBA 5, HBD 1, PSA 59.39, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)OCN1C(=O)c2c(C(C)C)cc(OC)cc2S1(=O)=O
InChIKey: XQLNMVMKSLYCCZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against Human leukocyte elastase
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 421.41, ALogP 3.12, HBA 8, HBD 0, PSA 108.44, QED 0.56
Compound (SMILES): CCOP(=O)(OCC)OCN1C(=O)c2c(C(C)C)cccc2S1(=O)=O
InChIKey: ZTBNRXOFFFAGPB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against Human leukocyte elastase
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 391.38, ALogP 3.11, HBA 7, HBD 0, PSA 99.21, QED 0.63
Compound (SMILES): C[C@H](Cc1ccc(OCP(=O)(O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MXQILORYEGTCPD-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to bind to human Beta-1 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 399.81, ALogP 3.11, HBA 4, HBD 4, PSA 99.02, QED 0.48
Compound (SMILES): C[C@H](Cc1ccc(OCCO)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FSOBGMBQSLWEPZ-KUHUBIRLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to bind to human Beta-1 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.86, ALogP 2.97, HBA 4, HBD 3, PSA 61.72, QED 0.65
Compound (SMILES): COc1ccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)cc1
InChIKey: ZSQFSTDZUWZQEM-IZLXSDGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for mu opioid receptor
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 543.74, ALogP 5.19, HBA 4, HBD 3, PSA 69.2, QED 0.21
Compound (SMILES): NC1C2CCC1c1cc(C(F)(F)F)ccc12
InChIKey: QFRCSJBYSNCGPY-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Activity of human wild type PNMT assessed as phenylethanolamine methylation
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 227.23, ALogP 3.01, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCCO[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O
InChIKey: BFYGYJUKJUSWPM-FXPVBKGRSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.29, ALogP -0.12, HBA 6, HBD 2, PSA 93.55, QED 0.8
Compound (SMILES): CO[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O
InChIKey: IXDUVZSLQPFQQK-ZXFLCMHBSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 Thymidine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.23, ALogP -0.9, HBA 6, HBD 2, PSA 93.55, QED 0.7
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)N)c3)C(=O)N3CCCCCC3)ccc2c1
InChIKey: LMZXSQIAAPRXML-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 509.63, ALogP 3.82, HBA 5, HBD 3, PSA 128.82, QED 0.25
Compound (SMILES): COc1cccc(C2C(C(=O)OCCN(C)C)=C(C)N=C3SC(c4c(Cl)cccc4Cl)=CN32)c1
InChIKey: NMNYYJCTQPXJPZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibition of 1S,3R-ACPD (10 uM) -stimulated GTP gamma 35S binding on rat Metabotropic glutamate receptor 2 transfected in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 518.47, ALogP 5.84, HBA 7, HBD 0, PSA 54.37, QED 0.43
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)NO)c3)C(=O)N3CCCCCC3)ccc2c1
InChIKey: UZDLVNRFMPETNI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 525.63, ALogP 3.84, HBA 6, HBD 4, PSA 135.06, QED 0.21
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCC(=O)NC(Cc1ccccc1)C(N)=O
InChIKey: FPIDMDUFEAFIKL-BGVJURHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 768.92, ALogP 3.72, HBA 7, HBD 8, PSA 225.64, QED 0.07
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(N)=O
InChIKey: SSHHMZGLDXLYQH-APULKCGVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Concentration that inhibited 50% of specific binding of [125I]Bolton-Hunter CCK-8 binding in guinea pig pancreas
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 782.94, ALogP 4.06, HBA 7, HBD 7, PSA 216.85, QED 0.07
Compound (SMILES): N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: CDNXXXVILORSOE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.61, ALogP 3.63, HBA 5, HBD 3, PSA 128.33, QED 0.21
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3ccc(C(=N)NO)cc3)C(=O)N3CCC(C)CC3)ccc2c1
InChIKey: JCJFSVQMDSAIRQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 525.63, ALogP 3.7, HBA 6, HBD 4, PSA 135.06, QED 0.21
Compound (SMILES): CC1CCCCN1C(=O)N(Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: GEBTZAHBWZLPGP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human alpha-thrombin
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 479.61, ALogP 3.81, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): N[C@H]1CCCc2ccccc21
InChIKey: JRZGPXSSNPTNMA-JTQLQIEISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibitory activity against Monoamine Oxidase B of Bovine liver in competitive inhibition assay at 25 degree C (pH=7.4)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 147.22, ALogP 2.02, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): C[C@H](Cc1ccc(OCP(C)(=O)O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: WCBKVLZYARZHND-KUHUBIRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 397.84, ALogP 3.83, HBA 4, HBD 3, PSA 78.79, QED 0.56
Compound (SMILES): C[C@H](Cc1ccc(OCC(N)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: MDPGYFIGIJWUFG-ACJLOTCBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Ability to bind to human Beta-1 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 362.86, ALogP 2.46, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CCOC(C)=O.O=C(N[C@H]1CS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: APDQUDDZPYGKRR-WFGXUCIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of neutral endopeptidase purified from rat kidney using fluorimetry assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 394.52, ALogP 1.55, HBA 5, HBD 3, PSA 86.71, QED 0.66