lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)cc1
InChIKey: DGNSDTQNQWONIY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 598.72, ALogP 2.28, HBA 9, HBD 2, PSA 136.56, QED 0.28
Compound (SMILES): Cc1ccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c(C)c1
InChIKey: FPRHOXXDKHGHSY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 584.74, ALogP 2.7, HBA 8, HBD 2, PSA 119.49, QED 0.39
Compound (SMILES): CCCN(Cc1ccc(F)cc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: GVIJZZWKSXLNAA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 506.98, ALogP 7.27, HBA 4, HBD 0, PSA 25.47, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: OTBXCGNTKOCLPN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 474.96, ALogP 6.74, HBA 4, HBD 0, PSA 25.47, QED 0.31
Compound (SMILES): CCN(Cc1ccc(Cl)c(Cl)c1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: IPDICQSCOJWHPT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 543.85, ALogP 8.05, HBA 4, HBD 0, PSA 25.47, QED 0.25
Compound (SMILES): CCN(Cc1ccccc1C)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: LGKZWFDKBAROEW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 488.99, ALogP 7.05, HBA 4, HBD 0, PSA 25.47, QED 0.29
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3occc3c2)cn1
InChIKey: KHXAHSQUXZAHQC-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3sccc3c2)cn1
InChIKey: PTTYWIWCCUTHGV-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 322.44, ALogP 3.25, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]ncc3c2)cn1
InChIKey: XLYDLYFDZLEXIN-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 306.37, ALogP 1.91, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]ccc3c2)cn1
InChIKey: KVRFATCLIRGVFB-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cn1
InChIKey: VXDULNMFVNRQBT-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 373.38, ALogP 3.54, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1C#N
InChIKey: GHNOKMNORHRHRM-JKSFWZLDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.54, ALogP 4.76, HBA 4, HBD 2, PSA 65.28, QED 0.54
Compound (SMILES): Cc1ccccc1C(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
InChIKey: PYNFKKBWKOSQPJ-CSMDKSQMSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 417.59, ALogP 5.59, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): COc1ccccc1C(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
InChIKey: GIOXDGUYBMOVIJ-DXDQHDRFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 433.59, ALogP 5.29, HBA 4, HBD 2, PSA 50.72, QED 0.43
Compound (SMILES): Cc1ccccc1[C@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
InChIKey: PYNFKKBWKOSQPJ-XNMGPUDCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.59, ALogP 5.59, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): O=C(NCC1CCNCC1)c1ncccc1-c1cccc(Cl)c1
InChIKey: GVTOFEKADWHILK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 3.13, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(NCC1CCNCC1)c1cnccc1-c1cccc(Cl)c1
InChIKey: ZPMURWUWRKOONK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 3.13, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(NCC1CCNCC1)c1ccncc1-c1cccc(Cl)c1
InChIKey: MINMSEZPEBMBHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 3.13, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(NCC1CCNCC1)c1cccnc1-c1cccc(Cl)c1
InChIKey: POLRGNZVPMAIAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 3.13, HBA 3, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): O=C(NCC1CCNCC1)c1sccc1-c1cccc(Cl)c1
InChIKey: SZORFEIPPFPQHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.87, ALogP 3.8, HBA 3, HBD 2, PSA 41.13, QED 0.89
Compound (SMILES): Cn1cc(-c2cccc(Cl)c2)c(C(=O)NCC2CCNCC2)n1
InChIKey: MFZWEBMQYPNXGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.84, ALogP 2.47, HBA 4, HBD 2, PSA 58.95, QED 0.9
Compound (SMILES): C[C@@H]1CCCN1C(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: FIPUMARXDVGACY-RDBSUJKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.43, ALogP 1.22, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1CCSC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DGUVLSDWTAPDEH-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.44, ALogP 0.74, HBA 5, HBD 1, PSA 76.44, QED 0.8
Compound (SMILES): CC(C)(CC(=O)N1CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: DWTUXLZZVOILRG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.43, ALogP 1.22, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1CC=CCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: OYUIBXZMQCSAHT-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.41, ALogP 1, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): CC(C)(CC(=O)N1CCC(=O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: FDFFNTNCNATPDX-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.41, ALogP 0.4, HBA 5, HBD 1, PSA 93.51, QED 0.77
Compound (SMILES): CC(C)(CC(=O)N1CCOCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XALSBOYXAPDLFK-STQMWFEESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.4, ALogP 0.07, HBA 5, HBD 1, PSA 85.67, QED 0.77
Compound (SMILES): CC(C)(O)C(=O)c1oc2nc(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)cc2c1NC(=O)CO
InChIKey: YMHFHDKDDMBMLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 533.8, ALogP 6.01, HBA 6, HBD 3, PSA 112.66, QED 0.26
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3Cl)nc2O1
InChIKey: UGBOIMKMOKBZCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.73, ALogP 7.12, HBA 3, HBD 0, PSA 39.19, QED 0.43
Compound (SMILES): N#Cc1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: JFJQHAZGJMUWMV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 2.95, HBA 3, HBD 2, PSA 64.92, QED 0.91
Compound (SMILES): CN(C)c1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: OIXRAJDOJUEMRZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.15, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(OC(F)(F)F)c1
InChIKey: ZJTIITAPUOROPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.39, ALogP 3.98, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: YDLHHEGFZAJTOU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 2.49, HBA 4, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): NC(=O)c1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: PLBISGMTQILRDV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 2.18, HBA 3, HBD 3, PSA 84.22, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIKey: CULUKMPMGVXCEI-VHSXEESVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 204.27, ALogP 0.9, HBA 3, HBD 0, PSA 25.24, QED 0.63
Compound (SMILES): CN1C[C@@H]2C[C@H](C1)c1ccc(Br)c(=O)n1C2
InChIKey: ZUXXFRXUPFGGPW-DTWKUNHWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 283.17, ALogP 1.66, HBA 3, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): O=c1c(Br)cc(Br)c2n1C[C@@H]1CNC[C@H]2C1
InChIKey: UIRFWXCFBPYLDL-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.04, ALogP 2.08, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=c1ccc(Br)c2n1C[C@@H]1CNC[C@H]2C1
InChIKey: QGUJDQNVLMZXLT-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CC(C)=CCc1cccc2ccc(=O)oc12
InChIKey: RHJOYYPAYHHSMS-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1-mediated hemagglutininin-tagged HIV1 Rev protein nuclear export in human HeLa cells assessed as nucleus localization after 12 hrs by indirect fluorescent antibody technique
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 214.26, ALogP 3.3, HBA 2, HBD 0, PSA 30.21, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: ZAIHNYNYKNVXOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 416.49, ALogP 4.55, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIKey: QNZBVIYOTZMPOA-RMKNXTFCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells
Measurement: Ki = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 356.39, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: CJQQDMKSAZWIFD-LKFCYVNXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.39, ALogP 4.06, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H](C2CC2)c2cn[nH]c2C1(F)F
InChIKey: OTQRYXBWHHIALY-ISVAXAHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.38, ALogP 3.46, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1C(C2CC2)c2cn[nH]c2C(F)(F)C1C1CC1
InChIKey: VNQXLMZPYKCPBB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 447.43, ALogP 4.45, HBA 3, HBD 1, PSA 66.06, QED 0.7
Compound (SMILES): CC[C@@H]1c2cn[nH]c2C(F)(F)[C@H](CC)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: VGJQVTNXCJEIGB-YPMHNXCESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.4, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CC(F)(F)c2[nH]ncc2C1C(F)(F)F
InChIKey: KDRNZVYUFLXYDA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.3, ALogP 3.83, HBA 3, HBD 1, PSA 66.06, QED 0.73
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccccn2)CC1
InChIKey: RWVGBBDAACKFOR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 557.67, ALogP 1.48, HBA 9, HBD 2, PSA 132.38, QED 0.4
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ncccn2)CC1
InChIKey: ITQUODOQSFVYAA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 558.66, ALogP 0.87, HBA 10, HBD 2, PSA 145.27, QED 0.39
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2ccncc2)CC1
InChIKey: CWKUARBGJRTUFB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 557.67, ALogP 1.48, HBA 9, HBD 2, PSA 132.38, QED 0.4
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(C)Cc4ccco4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: ZNNKBQNFYCKCRP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.89, ALogP 5.95, HBA 5, HBD 0, PSA 38.61, QED 0.38
Compound (SMILES): CCCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: KZOTYEIWOWOSFS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 503.01, ALogP 7.18, HBA 4, HBD 0, PSA 25.47, QED 0.25
Compound (SMILES): CCN(CCc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: FPSWKOLYNPXXEK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 488.99, ALogP 6.79, HBA 4, HBD 0, PSA 25.47, QED 0.29
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(C)CCc4ccccc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: OWUVUPQUXGDURP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 474.96, ALogP 6.4, HBA 4, HBD 0, PSA 25.47, QED 0.32
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2cccc3[nH]ccc23)cn1
InChIKey: CIXAFKHKIKPJAF-STQMWFEESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccc3cc[nH]c3c2)cn1
InChIKey: IIYJKDRXCXLZDR-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccccc2)cn1
InChIKey: OODPDBZXZQDRMJ-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3occc3c2)cn1
InChIKey: PRASMQLZOLEZGH-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ncc(-c2ccc3sccc3c2)cn1
InChIKey: GONGSLGOCPNPSS-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 322.44, ALogP 3.25, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): Cc1ccccc1[C@@H](OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
InChIKey: PYNFKKBWKOSQPJ-VPUSJEBWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.59, ALogP 5.59, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): Cc1ccccc1[C@H](OC[C@@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
InChIKey: PYNFKKBWKOSQPJ-AHKZPQOWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 417.59, ALogP 5.59, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): Cc1ccccc1[C@@H](OC[C@@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)C1CC1
InChIKey: PYNFKKBWKOSQPJ-BDYUSTAISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.59, ALogP 5.59, HBA 3, HBD 2, PSA 41.49, QED 0.45
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WPBFUFSZAPUNPD-LTYLLROCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 569.66, ALogP 1.62, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: FXSPYKUYSUZEFV-LCYFZASWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 569.66, ALogP 1.62, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)/C(=C/c1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XFYFZIUMRTWCIL-INUMRJPYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HEK293 cells
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 567.65, ALogP 2.05, HBA 6, HBD 5, PSA 167.85, QED 0.24
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: VQFGEHYMAKKHGA-OEGBOMBXSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to Influenza A virus (A/Puerto Rico/8/34(H1N1)) hemagglutininin by phage ELISA
Measurement: Kd = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1575.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YYHJRHFTLYSLPY-TXTTXKTFSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to Influenza A virus (A/Puerto Rico/8/34(H1N1)) hemagglutininin by phage ELISA
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1649.83
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(C)C)C(=O)N[C@@H](CO)C(=O)O
InChIKey: YDRPGVIGNOKVDQ-WDSADFJJSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to Influenza A virus (A/Puerto Rico/8/34(H1N1)) hemagglutininin by phage ELISA
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1716.93
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: WWBICNVRILPQGO-CVXWMPQQSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to Influenza A virus (A/Puerto Rico/8/34(H1N1)) hemagglutininin by phage ELISA
Measurement: Kd = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1545.85
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: PNXJREBJOXPRIW-NVQCRABISA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03452
Assay: Binding affinity to Influenza A virus (A/Puerto Rico/8/34(H1N1)) hemagglutininin by phage ELISA
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1591.83
Compound (SMILES): O=C(NCCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: DAUAFMRVUHZIQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 342.87, ALogP 4.13, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(CC1CCNCC1)Nc1ccccc1-c1cccc(Cl)c1
InChIKey: GDOREWDWKGBUPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.84, ALogP 4.34, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): CN(C(=O)CC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: WXVYEASXLCTSOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.87, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(=O)N(C(=O)CC1CCNCC1)c1ccccc1-c1ccc(Cl)cc1
InChIKey: UTRBFEBUZFEZQO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.88, ALogP 4.28, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): O=C(OCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: NUZHAISLCVBFBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.83, ALogP 4.16, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): O=C(CCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: ZWDLRUWERPOJLX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.86, ALogP 4.97, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(C)(CC(=O)N1CCN(S(C)(=O)=O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: NSHBZQRESYODEB-KBPBESRZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.51, ALogP -0.69, HBA 6, HBD 1, PSA 113.82, QED 0.61
Compound (SMILES): CN1CCN(C(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIKey: ZNGYFCWWKOONKG-KBPBESRZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.44, ALogP -0.02, HBA 5, HBD 1, PSA 79.68, QED 0.75
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CC(C)(C)NCC(=O)N2C[C@@H](F)C[C@H]2C#N)CC1
InChIKey: GULFOOMFOLZGEA-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.48, ALogP 0.51, HBA 6, HBD 1, PSA 105.98, QED 0.68
Compound (SMILES): CC(C)(CC(=O)N1CCCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VTDRHIJOQBZZOM-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.45, ALogP 1.61, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): CC(C)(CC(=O)N1C2CCC1CC2)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XVFSIVKBGYSYKS-PPWQZUPISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.44, ALogP 1.36, HBA 4, HBD 1, PSA 76.44, QED 0.81
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: VGGJZHQRPQJWBN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.29, ALogP 6.47, HBA 3, HBD 0, PSA 39.19, QED 0.5
Compound (SMILES): CCC1(CC)CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: MXXXNKVWQALSKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 426.34, ALogP 7.25, HBA 3, HBD 0, PSA 39.19, QED 0.44
Compound (SMILES): CC1CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: QSEBFWPMFWCVGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.26, ALogP 6.08, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): CC(C)C1CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: YAKMQYYIRBCXQX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 412.32, ALogP 6.71, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): CC(C)(C)C1CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1
InChIKey: QVZCMVDSTYUQDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 426.34, ALogP 7.1, HBA 3, HBD 0, PSA 39.19, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: BLZGWSJJEQYETJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 2.78, HBA 3, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): COCc1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: UYSFAJNMXHXQPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.23, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: VAGBYAREPXNYFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.48, ALogP 1.73, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1-c1nccs1
InChIKey: MBWSGLBPJDWHGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.37, ALogP 3.14, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1-c1cccs1
InChIKey: BJRSEESXGBPFKR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 3.74, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): O=C(NCc1ccncc1)c1ccccc1-c1ccsc1
InChIKey: XGYGDLOUISTGIM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.38, ALogP 3.74, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)n1ccc2ccccc21
InChIKey: ZJXVKDOITQFQHU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.21, ALogP 3.64, HBA 3, HBD 0, PSA 39.07, QED 0.72
Compound (SMILES): CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: BCTGWINDWUUVQL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.35, ALogP 3.08, HBA 4, HBD 0, PSA 56.14, QED 0.7
Compound (SMILES): COc1ccc2c(c1CC=C(C)C)OC(=O)CC2
InChIKey: HDCUYVWVMGOCTK-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1-mediated hemagglutininin-tagged HIV1 Rev protein nuclear export in human HeLa cells assessed as nucleus localization after 12 hrs by indirect fluorescent antibody technique
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 246.31, ALogP 3.06, HBA 3, HBD 0, PSA 35.53, QED 0.47
Compound (SMILES): O=C(c1cccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NZMPJXCOZWTZBJ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of mouse SMO expressed in NIH-3T3 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 400.51, ALogP 4.32, HBA 5, HBD 0, PSA 49.33, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: GNAMIGXXUZCPQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.44, ALogP 3.85, HBA 5, HBD 0, PSA 62.47, QED 0.54
Compound (SMILES): O=C(c1nccs1)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIKey: NZDDSVZRFYCJOD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of human SMO expressed in HEPM cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 401.5, ALogP 3.72, HBA 6, HBD 0, PSA 62.22, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(CCc2ccc(F)cc2F)cc1
InChIKey: NFZVIQPFHKWWOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 358.41, ALogP 4.58, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): NC(=O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIKey: CJGYRCCRCWSGRT-VMPITWQZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 399.42, ALogP 4.07, HBA 3, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3F)cc2)c1
InChIKey: CJYNZADQWSGLAG-QPJJXVBHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 399.42, ALogP 4.07, HBA 3, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3F)cc2)cc1
InChIKey: UZLABACTMPVNHT-DAFODLJHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 399.42, ALogP 4.07, HBA 3, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): CC(O)c1ccccc1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2)cc1
InChIKey: VARRTAZUISVFHX-VOTSOKGWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]- ketanserin from human 5HT2A receptor expressed CHO cells
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 382.46, ALogP 4.88, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)C(F)(F)c2[nH]ncc2[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-ZBFHGGJFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GOEBONIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@@H](C2CC2)c2cn[nH]c2C(F)(F)[C@@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-HOCLYGCPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H](C2CC2)c2cn[nH]c2C(F)(F)[C@H]1C1CC1
InChIKey: NXPQBVTVDAZRRT-GDBMZVCRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.42, ALogP 3.85, HBA 4, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): CNCC(=O)NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21
InChIKey: DZSWVOUBCXRCEE-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD form human recombinant 5HT6 receptor
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 390.48, ALogP 2.41, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12
InChIKey: VZJXKZSVPZSVOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 465.58, ALogP 2.96, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)C1CN(S(=O)(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIKey: SQLZIZOHTHEXMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.62, ALogP 3.6, HBA 5, HBD 1, PSA 78.95, QED 0.51
Compound (SMILES): CCN(CC)CCCNC(=O)C1CN(S(=O)(=O)c2ccc(OC)c3ccccc23)c2ccccc21
InChIKey: VEYRIJHOTZSUIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 expressed in CHO cells by FLIPR 384 assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.65, ALogP 3.99, HBA 5, HBD 1, PSA 78.95, QED 0.43
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(C)CCc4ccccn4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: RJZOXRCGKHOTLP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 475.95, ALogP 5.79, HBA 5, HBD 0, PSA 38.36, QED 0.35
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(C)CCc4cccnc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: INWHTOAZEGAKRX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 475.95, ALogP 5.79, HBA 5, HBD 0, PSA 38.36, QED 0.35
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(C)CCc4ccncc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: LJWMJRPJLDORHV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 475.95, ALogP 5.79, HBA 5, HBD 0, PSA 38.36, QED 0.35
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCc4ccccc4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: YURNDKRNZCVEBP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 542.96, ALogP 7.33, HBA 4, HBD 0, PSA 25.47, QED 0.23