lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCc2cccc3ncccc23)c1
InChIKey: VJQLADZPGDOWMD-GXUJUKEASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 584.81, ALogP 8.32, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): C/C=C/COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: VYZGKZYGJHKXGB-SNAWJCMRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.59, ALogP 1.73, HBA 6, HBD 3, PSA 140.11, QED 0.15
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c([N+](=O)[O-])cccc23)CC1
InChIKey: RGDTWEUYJCCBHT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.61, ALogP 2.1, HBA 6, HBD 3, PSA 174.02, QED 0.15
Compound (SMILES): C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C
InChIKey: CCCIJQPRIXGQOE-XWSJACJDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to GST-tagged androgen receptor LBD (unknown origin) incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.4, ALogP 3.72, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: XLHFODLOPCHEPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was evaluated
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 455.54, ALogP 1.7, HBA 7, HBD 3, PSA 136.18, QED 0.47
Compound (SMILES): CN(C/C(=N\OCF)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: HLSABUHKBONAJY-FDEZRRJOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 660.44, ALogP 7.32, HBA 5, HBD 0, PSA 65.45, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1CCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(C)C)C(=O)NCC(N)=O
InChIKey: NDRNZNRLAFZGMU-LLSFNIQLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1010.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ODHIKCRWXNTRBI-TYBABGGSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1117.28
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2cccc3ncccc23)c1
InChIKey: JYLGBKVFGGLZNG-ZDVODEEHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): CCCCCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: TYVCMGCTVBHFHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.67, ALogP 2.3, HBA 5, HBD 4, PSA 142.91, QED 0.18
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C3SCCS3)S(=O)(=O)C12
InChIKey: SYALQENZFZLDTR-NKUHCKNESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human sputum elastase (HSE)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 419.55, ALogP 1.86, HBA 8, HBD 0, PSA 89.98, QED 0.49
Compound (SMILES): CCCOc1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(CC)CC3)cccc12
InChIKey: RJNGTJNLFZXPTE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 517.7, ALogP 2.98, HBA 5, HBD 3, PSA 140.11, QED 0.22
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1cccc2ccccc12
InChIKey: DOQDILWLZOERNM-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 366.4, ALogP 3.17, HBA 5, HBD 0, PSA 80.48, QED 0.56
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: SHXBHHDCBHQKLF-ISYMSECWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 574.81, ALogP 5.12, HBA 6, HBD 4, PSA 129.65, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2cnc3nccnc3c2)c1
InChIKey: QNONQVOBXAIXEG-XJRVHGQPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 628.86, ALogP 7.94, HBA 5, HBD 2, PSA 86.8, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2cnc3nccnc3c2)c1
InChIKey: GDRKRHYWVUCPSG-GXUJUKEASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 614.84, ALogP 7.55, HBA 5, HBD 2, PSA 86.8, QED 0.16
Compound (SMILES): CC(C(=O)O)N1CCCCCC(CS)C1=O
InChIKey: FTMUZSUKYUNQTJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Ability to inhibit Angiotensin I converting enzyme was determined
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 245.34, ALogP 1.41, HBA 3, HBD 2, PSA 57.61, QED 0.74
Compound (SMILES): O=C(O)CN1CCCCC(CS)C1=O
InChIKey: PLXBKETWEKRIDY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Ability to inhibit Angiotensin I converting enzyme was determined
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): O=C(O)CN1C(=O)C(CS)CCCc2ccccc21
InChIKey: FPTWLWWJSWADQC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Ability to inhibit Angiotensin I converting enzyme was determined
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 279.36, ALogP 1.99, HBA 3, HBD 2, PSA 57.61, QED 0.83
Compound (SMILES): CC#CCO/N=C1\CN2CCC1C2
InChIKey: YZYSRFCRVIIRAE-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 178.24, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.35
Compound (SMILES): COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc(OC)cc1
InChIKey: HDPZLIWGFFLEID-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 358.42, ALogP -0.43, HBA 6, HBD 3, PSA 146.1, QED 0.23
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ONLWBMSOAUIVEA-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 385.23, ALogP 3.32, HBA 5, HBD 0, PSA 80.48, QED 0.69
Compound (SMILES): CCCCN(CC)c1nc(C)nc(N(CC)c2ccc(OC(F)(F)F)cc2Br)n1
InChIKey: BAWYWONSUUQCDE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 476.34, ALogP 5.63, HBA 6, HBD 0, PSA 54.38, QED 0.47
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccn1)C(C)C)C(=O)NCc1ccccn1
InChIKey: UVPQQORJRVVVAL-DXNHQLGUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 579.79, ALogP 4.42, HBA 6, HBD 4, PSA 133.31, QED 0.25
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)COc1ccccc1)C(C)C)C(=O)NCc1ccccn1
InChIKey: QDOGNKPGDPBJGC-LBRCZLFKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 608.82, ALogP 4.79, HBA 6, HBD 4, PSA 129.65, QED 0.2
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: UUFIFKXFEAUOJT-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 385.23, ALogP 3.32, HBA 5, HBD 0, PSA 80.48, QED 0.69
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)C(=C(SC)SC)S(=O)(=O)C12
InChIKey: WZTYTTZKNWDBGO-NKUHCKNESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human sputum elastase (HSE)
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 421.56, ALogP 2.11, HBA 8, HBD 0, PSA 89.98, QED 0.5
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: BULNUZLAWDZAIP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.39, ALogP 4.05, HBA 5, HBD 2, PSA 105.71, QED 0.37
Compound (SMILES): C=CCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: FVWGTVYSFGDJTD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 0.91, HBA 5, HBD 4, PSA 142.91, QED 0.17
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3ccc(C)cc23)CC1
InChIKey: UUHZTACKHSOMBN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.64, ALogP 2.5, HBA 4, HBD 3, PSA 130.88, QED 0.29
Compound (SMILES): Cc1ccc(N(C)c2nc(C)cc(C)n2)c(Br)c1
InChIKey: DQJAOZSMMOFFFK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was measured on rat Corticotropin releasing factor receptor 1
Measurement: Ki = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.21, ALogP 3.93, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(OC(C)C)cccc23)CC1
InChIKey: CUJTYVUUZTXKSN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.7, ALogP 2.98, HBA 5, HBD 3, PSA 140.11, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccnc3nc(C)ccc23)c1
InChIKey: JXIODNMIQAKUGB-DMBJWNJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 641.9, ALogP 8.85, HBA 4, HBD 2, PSA 73.91, QED 0.14
Compound (SMILES): CCOc1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(CC)CC3)cccc12
InChIKey: PNMJYEZLZCWRFU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 503.67, ALogP 2.59, HBA 5, HBD 3, PSA 140.11, QED 0.24
Compound (SMILES): CCCCN(CC#N)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C)n1
InChIKey: AZAKRKXETQZRBN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.53, ALogP 3.84, HBA 7, HBD 0, PSA 72.18, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2nc3ccccc3c(=O)o2)cc1
InChIKey: FDRJXUCJXHUEBU-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.37, ALogP 2.32, HBA 5, HBD 0, PSA 80.48, QED 0.74
Compound (SMILES): CCCCN(CCC#N)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C)n1
InChIKey: LOTWKOOIPSKKND-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.56, ALogP 4.23, HBA 7, HBD 0, PSA 72.18, QED 0.6
Compound (SMILES): Clc1ccc(Cc2n[nH]c(-c3ccc4c(c3)OCO4)n2)cc1Cl
InChIKey: SCRMVJPGGOUCSS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 348.19, ALogP 4.1, HBA 4, HBD 1, PSA 60.03, QED 0.77
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3ccc(Cl)c(Cl)c3)n2)c1OC
InChIKey: ULXXHFJKLONVEQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.23, ALogP 4.39, HBA 4, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc(N)c2)c1
InChIKey: YCYRSUOXTJMLEE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 418.52, ALogP 2.33, HBA 6, HBD 3, PSA 131.73, QED 0.28
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: LNJLEMVIWQBFOP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 448.5, ALogP 2.66, HBA 7, HBD 2, PSA 148.85, QED 0.22
Compound (SMILES): CCc1c(C)[nH]c(C(=O)O)c1/C=C/C(=O)Nc1ccccc1
InChIKey: RWQRCOBYUFWBHW-MDZDMXLPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 298.34, ALogP 3.24, HBA 2, HBD 3, PSA 82.19, QED 0.74
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1Br
InChIKey: YUEVFPATPSQDPG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 348.29, ALogP 5.14, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): Cc1cc(C)nc(N(C)c2ccccc2I)n1
InChIKey: SQKQMASSTPXAOP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was measured on rat Corticotropin releasing factor receptor 1
Measurement: Ki = 3655 nM (pChEMBL 5.440000057220459)
Descriptors: MW 339.18, ALogP 3.47, HBA 3, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CN(C/C(=N\OCCn1ccnc1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: AOHIJPJMMHXDHP-GGPBTZDJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 722.54, ALogP 7.29, HBA 7, HBD 0, PSA 83.27, QED 0.11
Compound (SMILES): CN(C/C(=N\OCc1c[nH]cn1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IKHGNAJUVAULNG-MNIDXLESSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 708.52, ALogP 7.32, HBA 6, HBD 1, PSA 94.13, QED 0.16
Compound (SMILES): COc1cccc(/C=N/N=C(\S)Cc2ccccc2)c1O
InChIKey: NTHHHUQNTMWMTG-GZTJUZNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 300.38, ALogP 3.31, HBA 4, HBD 2, PSA 54.18, QED 0.39
Compound (SMILES): Cc1cc2c(cc1C)OC(CN1CCC(n3c(O)nc4cc(F)ccc43)CC1)CO2
InChIKey: MQTFWUUDHZHRKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 411.48, ALogP 3.97, HBA 6, HBD 1, PSA 59.75, QED 0.71
Compound (SMILES): COC1(C[S+]([O-])c2ccccc2)CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: BANYJBHWTOJQDU-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for heterologously expressed human Tachykinin receptor 2 using [3H]-SR- 48968 as radioligand
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 414.55, ALogP 4.14, HBA 3, HBD 1, PSA 51.32, QED 0.59
Compound (SMILES): Cc1ccc2c(c1)nc(O)n2C1CCN(CC2COc3cc(C)c(C)cc3O2)CC1
InChIKey: TVGFBKBQTIVUCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 407.51, ALogP 4.14, HBA 6, HBD 1, PSA 59.75, QED 0.71
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)NCC(=O)NC[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JRRPGVCYDVSHKZ-IUXOCIAVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1395.55
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: WQUGWSDTUGVXNP-JZLIMDKMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1359.6
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCC(=O)NCCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: BCQNAQQVWSGKHZ-WLUZFLQQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1456.07
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)N[C@H](C)C(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: BQEIBSPKOVEPOC-VIMAUCGZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1456.07
Compound (SMILES): CC(=O)N[C@@H]1CCC(=O)NCCC(=O)NC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: QTCFTOTURSJSIA-YSDYSDIASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1442.05
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCC(=O)NCCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: YBIKCSUYTKCIHX-YSDYSDIASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1442.05
Compound (SMILES): Nc1nc(N)c2c(Cl)c(NCc3cccc(Br)c3)ccc2n1
InChIKey: NTLHSDCFQVIXDQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 378.66, ALogP 3.82, HBA 5, HBD 3, PSA 89.85, QED 0.64
Compound (SMILES): O=C1N=C(CS)CC(C(=O)O)N1
InChIKey: IVPIBCCTMWSTHB-UHFFFAOYSA-N
Target: Multifunctional protein CAD (SINGLE PROTEIN), Homo sapiens
UniProt: P27708
Assay: Inhibitory activity against Dihydroorotase (DHO) at pH 7.4 and 8.5
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 188.21, ALogP -0.08, HBA 3, HBD 3, PSA 78.76, QED 0.53
Compound (SMILES): Clc1ccc(Cc2n[nH]c(-c3cnccn3)n2)cc1Cl
InChIKey: YWKZHIVSZSYLLC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.16, ALogP 3.16, HBA 4, HBD 1, PSA 67.35, QED 0.81
Compound (SMILES): CCc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: QTZNPBXRWVBBON-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti- Thrombin activity using standard chromogenic assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 451.98, ALogP 3.65, HBA 5, HBD 2, PSA 105.71, QED 0.38
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)NCC3CCCCC3)cccc12
InChIKey: YXWUEIXJIHHZIA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.69, ALogP 2.3, HBA 5, HBD 4, PSA 142.91, QED 0.21
Compound (SMILES): CCCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: UTZYYORJKSHDRW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.6, ALogP 1.95, HBA 6, HBD 3, PSA 140.11, QED 0.19
Compound (SMILES): Cc1cccc2c1C(=O)N(CCCn1ccnc1)C2=O
InChIKey: BUIMQCQWDOPXBF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.3, ALogP 1.88, HBA 4, HBD 0, PSA 55.2, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)OCC(CN1CCC(n3c(O)nc4cc(Cl)ccc43)CC1)O2
InChIKey: YERPABGENYVQAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from bovine caudate nucleus membrane Dopamine receptor D2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 413.91, ALogP 4.18, HBA 6, HBD 1, PSA 59.75, QED 0.7
Compound (SMILES): CCOC(=O)C(CB(O)O)NC(N)=O
InChIKey: MILCWERUSPEEOY-UHFFFAOYSA-N
Target: Multifunctional protein CAD (SINGLE PROTEIN), Homo sapiens
UniProt: P27708
Assay: Inhibitory activity against Dihydroorotase (DHO) at pH 6.0
Measurement: Ki = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 203.99
Compound (SMILES): O=C1c2ccc(Cl)c(Cl)c2C(=O)N1CCCn1ccnc1
InChIKey: VGDBZXLQLMKDBA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.17, ALogP 2.88, HBA 4, HBD 0, PSA 55.2, QED 0.81
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCC(=O)NCC[C@@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC2=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: BFBAZLKDQFUBRH-SZMCMBJTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 1428.02
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCC(=O)NCC[C@H]2NC(=O)[C@@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@H]3CCCN3C(=O)[C@H](CCCCN)N(C(C)C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc3cccnc3)NC2=O)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
InChIKey: WGJWWCPVPBTSCT-CNDIOWBFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Affinity for rat gonadotrophin releasing hormone (GnRH) receptor using HEK293 cells transfected with rat Gonadotropin-releasing hormone receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1354.97
Compound (SMILES): O=C1c2cccc(Br)c2C(=O)N1CCCCn1ccnc1
InChIKey: XVWIODNTSVLCGI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.2, ALogP 2.72, HBA 4, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(C)=O)C(C)C)C(=O)NCc1cccc[n+]1[O-]
InChIKey: YBIUJOVPCQRKKW-KKASSDGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for inhibitory activity against HIV-1 protease
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.73, ALogP 2.97, HBA 5, HBD 4, PSA 134.47, QED 0.22
Compound (SMILES): C=CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: SCPYGOGAZGCOKB-XVDWRUNBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 703.55, ALogP 9.26, HBA 5, HBD 1, PSA 54.29, QED 0.06
Compound (SMILES): CN(C/C(=N\OCCCNS(C)(=O)=O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: MQCWKTYZKLSDJX-KGHBKMJJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 763.62, ALogP 6.33, HBA 7, HBD 1, PSA 111.62, QED 0.13
Compound (SMILES): CNCCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OCCNC)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIKey: RQGOZGUHFFHTEO-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 652.84, ALogP 4.27, HBA 7, HBD 4, PSA 106.53, QED 0.13
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)oc2ccccc23)CC1
InChIKey: VLVMDZGYARHRJH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 499.64, ALogP 2.94, HBA 5, HBD 3, PSA 144.02, QED 0.23
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c2oc2ccccc23)CC1
InChIKey: YOYJQOVLONZRHH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.64, ALogP 2.94, HBA 5, HBD 3, PSA 144.02, QED 0.23
Compound (SMILES): Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C
InChIKey: STBXSQOCDHYWJU-CMDGGOBGSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.31, ALogP 2.98, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): CCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C
InChIKey: LOUHLEZORBDRRZ-MDZDMXLPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 298.34, ALogP 3.24, HBA 2, HBD 3, PSA 82.19, QED 0.74
Compound (SMILES): O=C(NCc1ccc(C(=O)NO)cc1)OCc1cccnc1
InChIKey: ODRTWSVECUXYQO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 301.3, ALogP 1.63, HBA 5, HBD 3, PSA 100.55, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-ZWALSDIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane from baby hamster kidney cells infected with forest virus encoding the cDNAs for rat Opioid receptor delta 1
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): CN(C/C(=N\OCCCn1cccn1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: IVKBBTLEZLRUHI-ZSJGZSGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 736.57, ALogP 7.68, HBA 7, HBD 0, PSA 83.27, QED 0.1
Compound (SMILES): CN(C/C(=N\OCCCn1cnnn1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: APJZDXPRSIKPNZ-KGHBKMJJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 738.55, ALogP 6.47, HBA 9, HBD 0, PSA 109.05, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)/C=C/C(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: DSJXPTBHMCLQOG-QPJCSUJISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 680.89, ALogP 4.17, HBA 7, HBD 6, PSA 166.09, QED 0.13
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3c(Cl)cccc3Cl)c2cc1OC
InChIKey: COFRAMCFSKKMGT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: LPDUJIYPFMOVDG-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.55, ALogP 3.33, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Br)cc3Cl)c2cc1OC
InChIKey: JKRIGGIUXGQZRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 418.68, ALogP 5.28, HBA 5, HBD 1, PSA 67.17, QED 0.62
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)cc3Br)c2cc1OC
InChIKey: OSKCQZJVUYDWFX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 418.68, ALogP 5.28, HBA 5, HBD 1, PSA 67.17, QED 0.62
Compound (SMILES): CC(C)C1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1
InChIKey: PVSCVEJHYUFGIB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 516.71, ALogP 2.5, HBA 5, HBD 3, PSA 134.12, QED 0.25
Compound (SMILES): Cc1cc(N2CCOCC2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: KACNKJYBUQBAPA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 439.36, ALogP 4.93, HBA 5, HBD 0, PSA 54.08, QED 0.58
Compound (SMILES): CCCC#CCO/N=C1\CN2CCC1C2
InChIKey: YEYTYQIPKVEYCA-OUKQBFOZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for inhibitory activity for Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 206.29, ALogP 1.5, HBA 3, HBD 0, PSA 24.83, QED 0.4
Compound (SMILES): C#CC(C)O/N=C1\CN2CCC1C2
InChIKey: GZNRGYBGFAUMLG-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 178.24, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): COc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OC)cc3)N(Cc3cccc(-c4cc[nH]n4)c3)C(=O)N2Cc2cccc(-c3cc[nH]n3)c2)cc1
InChIKey: LCESHYGFELECTB-WESAGZJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 698.82, ALogP 5.87, HBA 7, HBD 4, PSA 139.83, QED 0.13
Compound (SMILES): CN(C)CCOc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(OCCN(C)C)cc3)N(Cc3cccc(-c4cc[nH]n4)c3)C(=O)N2Cc2cccc(-c3cc[nH]n3)c2)cc1
InChIKey: NDUNEENBMMFTKS-NLBJKKAISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 813.02, ALogP 5.73, HBA 9, HBD 4, PSA 146.31, QED 0.09
Compound (SMILES): CCc1ccc2cc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(CC)CC3)ccc2c1
InChIKey: NSBXJKSZPMUZRB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 487.67, ALogP 2.75, HBA 4, HBD 3, PSA 130.88, QED 0.27
Compound (SMILES): COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ncccc2C1=O
InChIKey: FGJCVOIMFXKYOT-DZUIKGQPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 592.74, ALogP 3.17, HBA 7, HBD 3, PSA 137.93, QED 0.3
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIKey: JKZRXHLCGAKBPH-UKTLEQMESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 526.7, ALogP 2.34, HBA 5, HBD 3, PSA 121.6, QED 0.44
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
InChIKey: TYBPIMZYFLVGGN-TUNPWDSISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.61, ALogP 0.77, HBA 5, HBD 3, PSA 121.6, QED 0.54
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCCCCCC1)CC2
InChIKey: TWCNPRKIXIASRN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.69, ALogP 6.26, HBA 3, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cl)c(Cl)c3)c2cc1OC
InChIKey: OHWOGIKXDCWJAL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.23, ALogP 5.17, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): COc1ccccc1CNCCCCCNCCCCCCCCNCCCCCNCc1ccccc1OC
InChIKey: IHUYQUZQJOVHAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 554.86, ALogP 6.44, HBA 6, HBD 4, PSA 66.58, QED 0.1
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: FLSBKMJNAWVMIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 653.05, ALogP 9.17, HBA 6, HBD 4, PSA 66.58, QED 0.06
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(I)cc3Cl)c2cc1OC
InChIKey: JPUKWDCIYLFSOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against human c-Src Kinase was measured using ELISA assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 465.68, ALogP 5.13, HBA 5, HBD 1, PSA 67.17, QED 0.54
Compound (SMILES): O=C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: KMGAJUYDQHGRHG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 648.47, ALogP 8.27, HBA 4, HBD 1, PSA 49.77, QED 0.23
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(c4ccccc4)CC3)cccc12
InChIKey: RDRHXSYWQILICF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 550.73, ALogP 3.01, HBA 5, HBD 3, PSA 134.12, QED 0.2
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C(C)(C)C)CC3)cccc12
InChIKey: WWQLRAHPSLWIDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.74, ALogP 2.89, HBA 5, HBD 3, PSA 134.12, QED 0.26
Compound (SMILES): Cc1cc(Cl)c2ccn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: PUXGFALKNTZHGS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.69, ALogP 5.87, HBA 2, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): Cc1cc(Cl)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: PRRTYZKNYJKSNF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 388.7, ALogP 5.74, HBA 3, HBD 0, PSA 41.61, QED 0.56
Compound (SMILES): O=C1N(Cc2cccc(-c3cc[nH]n3)c2)[C@H](Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(O)cc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: NIEAPINYNLFWMC-RNATXAOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 670.77, ALogP 5.26, HBA 7, HBD 6, PSA 161.83, QED 0.12
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccc(C)cc3c2)CC1
InChIKey: PIEKZVIURCOVMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.64, ALogP 2.5, HBA 4, HBD 3, PSA 130.88, QED 0.29
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1Cc2cccc3cccc(c23)C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIKey: ADLCICAASHTOOW-CBRCLNDLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 669.86, ALogP 5.71, HBA 6, HBD 3, PSA 125.04, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2cncc3ccccc23)c1
InChIKey: QEOLBVPGWRGQNL-GVOFKLESSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccc3ncccc3c2)c1
InChIKey: QPYSMILFTMUTRP-GVOFKLESSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2cccc3ncccc23)c1
InChIKey: OREBMADZDPBHSM-KZZSTRQFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(OC)ccc3c2)CC1
InChIKey: QPNVCGYDYGFOTE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.64, ALogP 2.2, HBA 5, HBD 3, PSA 140.11, QED 0.27