lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1cnc(-c2cccc(F)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: DFUULODUOQISLS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 577.56, ALogP 2.88, HBA 7, HBD 3, PSA 136.18, QED 0.23
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NCC(O)c1cccc(Cl)c1
InChIKey: YLOWXWHAWCOZBC-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against human Beta-3 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing Beta-3 adrenergic receptor
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.87, ALogP 4.47, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): COC(=O)c1ccc2nc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccc(F)cc4)ncc(N)c3=O)oc2c1
InChIKey: GYENOOFREWMDFR-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 56.3 nM (pChEMBL 7.25)
Descriptors: MW 569.55, ALogP 3.17, HBA 10, HBD 2, PSA 159.41, QED 0.2
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2c(Br)cc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc2Br)cc1O
InChIKey: HHKTZVRAKMMECF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 750.49, ALogP 9.52, HBA 6, HBD 2, PSA 100.9, QED 0.15
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c(Cc5ccccc5)sc5ccccc45)cc3)cc2Br)cc1O
InChIKey: OLBKWTZHYBBBDA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 671.59, ALogP 8.76, HBA 6, HBD 2, PSA 100.9, QED 0.16
Compound (SMILES): CCCCCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: HCFCPJNPHOFKAO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 553.61, ALogP 3.04, HBA 7, HBD 3, PSA 136.18, QED 0.22
Compound (SMILES): CCN(CC)C(=O)CCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: PWVRTWWSNMKTDS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 610.66, ALogP 2.11, HBA 8, HBD 3, PSA 156.49, QED 0.24
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCCC2)c1
InChIKey: JSEYNYOXJTVKFS-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 622.67, ALogP 2.25, HBA 8, HBD 3, PSA 156.49, QED 0.28
Compound (SMILES): CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: TYZHQBDAURUPAU-RTWAWAEBSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 441.54, ALogP 3.8, HBA 6, HBD 1, PSA 73.96, QED 0.65
Compound (SMILES): CCCCc1nc2ccc(NS(=O)(=O)C(F)(F)F)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KMZFJSGCSYZPHI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 583.6, ALogP 4.9, HBA 8, HBD 2, PSA 135.52, QED 0.25
Compound (SMILES): CCCCc1nc2ccc(NCc3ccccc3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AKALBVAZQOPMNW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.66, ALogP 6.25, HBA 7, HBD 2, PSA 101.38, QED 0.21
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)c(OC)c2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: RCSADZPNCVZCNG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 647.52, ALogP 3.85, HBA 10, HBD 1, PSA 116.23, QED 0.33
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc2c(Br)c(OCn3cnnn3)ccc2c1
InChIKey: DTZDRMHVYAOKQF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.39, ALogP 6.3, HBA 6, HBD 0, PSA 65.97, QED 0.25
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc2c(Br)c(OC(Cc3ccccc3)C(=O)O)ccc2c1
InChIKey: JODMKVJBCWXIBI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 571.47, ALogP 8, HBA 4, HBD 1, PSA 76.74, QED 0.17
Compound (SMILES): CCCCc1nc2ccc(O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: UNVNHFHIKCWHHG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.52, ALogP 4.34, HBA 7, HBD 2, PSA 109.58, QED 0.38
Compound (SMILES): CCCCc1nc2ccc(Cl)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XULGGEHBQAWTHL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470.96, ALogP 5.29, HBA 6, HBD 1, PSA 89.35, QED 0.35
Compound (SMILES): CC(=O)OC1(c2ccccc2)Sc2ccccc2-n2cccc21
InChIKey: ZAVWAMPVCLQRKU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 321.4, ALogP 4.35, HBA 4, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): C[C@]12N[C@H](Cc3ccccc31)c1ccccc12
InChIKey: LBOJYSIDWZQNJS-CVEARBPZSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Antagonist activity at GluN1/GluN2A receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 221.3, ALogP 3.15, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: VOPIPLMSMAZMAA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 471.42, ALogP 8.29, HBA 2, HBD 1, PSA 20.23, QED 0.28
Compound (SMILES): CCCCc1nc2cc(C3=NN(Cc4ccc(-c5ccccc5-c5nn[nH]n5)cc4)C(=O)CC3C)ccc2[nH]1
InChIKey: MCDTVGVGWHNVSX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Concentration required for 50% inhibition of binding against Angiotensin II receptor, type 1 in bovine adrenal cortex
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 518.63, ALogP 5.53, HBA 6, HBD 2, PSA 115.81, QED 0.28
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)N(C)C)c1
InChIKey: COUKMDYCPCXCIY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 511.53, ALogP 1.82, HBA 7, HBD 2, PSA 127.39, QED 0.42
Compound (SMILES): CCCCc1nc2ccc(F)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HJJPGRMZXDNDLD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 454.51, ALogP 4.77, HBA 6, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NCC(O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity against human Beta-3 adrenergic receptor by measuring cAMP accumulation in CHO cells expressing Beta-3 adrenergic receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: LPTCICTXERJMHE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 617.49, ALogP 3.84, HBA 9, HBD 1, PSA 107, QED 0.36
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)c(OC)c(OC)c1
InChIKey: JSRBLTDXTLVOCZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 573.04, ALogP 3.73, HBA 9, HBD 1, PSA 107, QED 0.38
Compound (SMILES): CCCCc1nc2ccc(I)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZANNTQZQWQODIL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 562.42, ALogP 5.24, HBA 6, HBD 1, PSA 89.35, QED 0.27
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccc(C)cc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: QNNXOUINPUFDMQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 571.47, ALogP 4.13, HBA 7, HBD 1, PSA 88.54, QED 0.43
Compound (SMILES): CCn1c(=O)c2nc[nH]c2n(CC)c1=O
InChIKey: GIMNFISWKTZFKJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 208.22, ALogP -0.07, HBA 5, HBD 1, PSA 72.68, QED 0.75
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2ccc(OCn3cnnn3)cc2)cc1
InChIKey: OVUSFWRLDIEJEE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 477.45, ALogP 6.03, HBA 7, HBD 0, PSA 78.86, QED 0.3
Compound (SMILES): CCCCc1nc2ccc(S(C)(=O)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UDAHGYXACBSDBI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 514.61, ALogP 4.04, HBA 8, HBD 1, PSA 123.49, QED 0.33
Compound (SMILES): C[C@@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-DJJJIMSYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccc2c(c1)OCO2
InChIKey: IMFCNBJRTYHSIN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 522.55, ALogP 2.79, HBA 9, HBD 1, PSA 107, QED 0.47
Compound (SMILES): Cn1c(=O)n(CCO)c(=O)c2[nH]cnc21
InChIKey: SXRDFSLBAAYEPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 210.19, ALogP -1.58, HBA 6, HBD 2, PSA 92.91, QED 0.62
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)cc1C
InChIKey: NSSHYKBRLYMBKS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 552.62, ALogP 3.39, HBA 9, HBD 1, PSA 107, QED 0.4
Compound (SMILES): COC1(OC)C=CC(C2(C3=CCC(OC)(OC)C=C3)Sc3ccc(C(F)(F)F)cc3-n3cccc32)=CC1
InChIKey: MNMCYMBWTDMPGV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 531.6, ALogP 6.55, HBA 6, HBD 0, PSA 41.85, QED 0.4
Compound (SMILES): C=CCn1c(=O)c2nc[nH]c2n(CC=C)c1=O
InChIKey: NUZFZZOVBJUJQN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 232.24, ALogP 0.26, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc[nH]c2n(CCO)c1=O
InChIKey: XXSKBKUNDLWMML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 210.19, ALogP -1.58, HBA 6, HBD 2, PSA 92.91, QED 0.62
Compound (SMILES): CC(Cc1ccccc1)(Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1)C(=O)O
InChIKey: BRYILKVBZUSXIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 538.64, ALogP 8.82, HBA 3, HBD 1, PSA 59.67, QED 0.2
Compound (SMILES): CNCCc1ccccn1
InChIKey: UUQMNUMQCIQDMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 136.2, ALogP 0.84, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)cc1
InChIKey: NIDVFKIOOJTTCI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 357.51, ALogP 6.36, HBA 2, HBD 1, PSA 33.12, QED 0.56
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: JEJWMCHUFFCHDC-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 523.42, ALogP 4, HBA 4, HBD 2, PSA 90.87, QED 0.49
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(-c4ccc(OC(F)(F)F)cc4)c3c2C)cc1
InChIKey: ZGSPTBBLXWOPHE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 1729 nM (pChEMBL 5.760000228881836)
Descriptors: MW 441.45, ALogP 6.31, HBA 5, HBD 0, PSA 49.17, QED 0.36
Compound (SMILES): CCOc1ccc(-c2nnc(C)c3c(C)n(-c4ccc(OCC)cc4)c(C)c23)cc1
InChIKey: ZGWYLQITYWVNNW-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.51, ALogP 5.81, HBA 5, HBD 0, PSA 49.17, QED 0.41
Compound (SMILES): Nc1cnc(-c2ccncc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: CAPFLCVXIMWPQO-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 84.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 560.56, ALogP 2.14, HBA 8, HBD 3, PSA 149.07, QED 0.24
Compound (SMILES): COc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1
InChIKey: YBGXUZGJYQNALN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 589.6, ALogP 2.75, HBA 8, HBD 3, PSA 145.41, QED 0.22
Compound (SMILES): CCCCc1nc2ccc([S+](C)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KOXXHVYQDSXXFO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 498.61, ALogP 4.37, HBA 7, HBD 1, PSA 112.41, QED 0.32
Compound (SMILES): CCCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: HPUKPOAWHHZLIX-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: KVSRUALMCYFLEP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 194.19, ALogP -0.56, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(N)=O)c1
InChIKey: LUAHLAHELOSEBD-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 483.48, ALogP 1.22, HBA 7, HBD 3, PSA 150.17, QED 0.39
Compound (SMILES): CCCCc1nc2ccc(SC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZMJMABQJZYWXHU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.61, ALogP 5.36, HBA 7, HBD 1, PSA 89.35, QED 0.3
Compound (SMILES): CCCCc1nc2ccc(CC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OGFQJHZHNXUXHD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.57, ALogP 5.2, HBA 6, HBD 1, PSA 89.35, QED 0.34
Compound (SMILES): COc1cc2cc(C(=O)N3CCN(CCO)CC3)c(CO)c(-c3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: RTLVAGXXNWRHIS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.61, ALogP 2.79, HBA 9, HBD 2, PSA 110.16, QED 0.4
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN4CCOCC4)ccc32)cc1
InChIKey: ITLDTMVIVXQASZ-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.52, ALogP 4.51, HBA 5, HBD 0, PSA 26.63, QED 0.65
Compound (SMILES): COC(=O)c1c(C(=O)N2CCCCC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: QMLKZTBMVAIFAT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 523.58, ALogP 4.96, HBA 8, HBD 0, PSA 92.76, QED 0.38
Compound (SMILES): O=C(c1ccccc1)c1oc2ccccc2c1-c1ccc(-c2ccc(O)cc2)cc1
InChIKey: FJSNAACFUZKLBD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 390.44, ALogP 6.7, HBA 3, HBD 1, PSA 50.44, QED 0.35
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc(-c2ccc(OCn3cnnn3)cc2)cc1
InChIKey: WTGCANVNYPAVQJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 438.53, ALogP 6.06, HBA 6, HBD 0, PSA 65.97, QED 0.28
Compound (SMILES): CCCCc1oc2ccccc2c1C(O)c1ccc(-c2ccc(OCC(=O)O)cc2)cc1
InChIKey: SQFYUCKEOOHANU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 430.5, ALogP 5.99, HBA 4, HBD 2, PSA 79.9, QED 0.34
Compound (SMILES): CCCCc1oc2ccccc2c1C(O)c1ccc(-c2cc(Br)c(O)c(Br)c2)cc1
InChIKey: JGJRAZZIYPSROD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 530.26, ALogP 7.75, HBA 3, HBD 2, PSA 53.6, QED 0.27
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2ccc(OC(Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: COGNYBZZFHGBOC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 543.54, ALogP 8.08, HBA 4, HBD 1, PSA 72.56, QED 0.21
Compound (SMILES): C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: ZBQTVZYXBOKEMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 208.22, ALogP 0, HBA 5, HBD 1, PSA 72.68, QED 0.72
Compound (SMILES): C#CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: DKHAOCKWCMAXNV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 218.22, ALogP -0.93, HBA 6, HBD 0, PSA 61.82, QED 0.58
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(O)cccc3C[C@H]21
InChIKey: GNOHLPXINNYCLR-GXTWGEPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from bovine hippocampus, used [3H]8-OH-DPAT as radioligand
Measurement: Ki > 470 nM (pChEMBL 6.328000068664551)
Descriptors: MW 229.32, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): C=CCN1CC[C@H]2c3c(cccc3OC)CC[C@@H]21
InChIKey: VRRJFCMGNMFNOE-KGLIPLIRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)O)c1
InChIKey: YKQSHERKIWLBCJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.46, ALogP 1.82, HBA 7, HBD 3, PSA 144.38, QED 0.39
Compound (SMILES): CCCCc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YCHVCMSUKVFUIE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against Angiotensin II type 1 Receptor in rabbit aortic tissue
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.52, ALogP 4.54, HBA 8, HBD 1, PSA 132.49, QED 0.25
Compound (SMILES): CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccccc1
InChIKey: GNMXTSLAYORZNW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.37, ALogP 1.6, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CNCCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1
InChIKey: TVRYKHLITVVFBH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 516.66, ALogP 6.04, HBA 7, HBD 1, PSA 53.88, QED 0.26
Compound (SMILES): CN(C)Cc1ccc2n1-c1cccc(Cl)c1SC2(c1ccccc1)c1ccccc1
InChIKey: ZRZIPMSKFWIYPD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Calcium antagonistic activity by measuring [3H]nitrendipine displacement from rat heart L-type [Ca2+] channel
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 431, ALogP 6.59, HBA 3, HBD 0, PSA 8.17, QED 0.36
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN(C)CCc4ccc(OC)c(OC)c4)ccc32)cc1
InChIKey: KIYASJXFIUZQLU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Calcium antagonistic activity by measuring [3H]nitrendipine displacement from rat heart L-type [Ca2+] channel
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 500.66, ALogP 6.37, HBA 6, HBD 0, PSA 35.86, QED 0.27
Compound (SMILES): COc1ccc(C2Sc3ccccc3-n3c(CN4CCOCC4)ccc32)c(OC)c1
InChIKey: UAZHCBHXTWVCAF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 422.55, ALogP 4.52, HBA 6, HBD 0, PSA 35.86, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc2nc(-c3ccc(-c4ccccc4C(=O)O)cc3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: DISVICNCOHCRIW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 633.67, ALogP 6.28, HBA 8, HBD 3, PSA 155.75, QED 0.18
Compound (SMILES): Nc1ccc2nc(-c3ccc(-c4ccccc4C(=O)O)cc3)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: UJIMUAUHAKQXMO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 591.63, ALogP 5.91, HBA 8, HBD 3, PSA 152.67, QED 0.19
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(-c2nc3ccc([N+](=O)[O-])cc3c(=O)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1
InChIKey: DFHQOVAGGCOYTF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 621.61, ALogP 6.23, HBA 9, HBD 2, PSA 169.79, QED 0.15
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc3cc(OC)c(OC)cc3c(-c3cc(OC)c(OC)c(OC)c3)c2C(=O)OC)CC1
InChIKey: LJLHVSDEOIFKQI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 595.65, ALogP 4.75, HBA 10, HBD 0, PSA 119.06, QED 0.3
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(C)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: BMEXNPQYJSJSBS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.6, ALogP 3.72, HBA 9, HBD 0, PSA 96, QED 0.4
Compound (SMILES): COC(=O)c1c(C(=O)N(C)C)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: PHUZEKYQYXNASJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.52, ALogP 4.04, HBA 8, HBD 0, PSA 92.76, QED 0.44
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(O)ccc3o2)c1=O
InChIKey: LVSNEVGOBCJYBF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 527.51, ALogP 3.09, HBA 9, HBD 3, PSA 153.34, QED 0.26
Compound (SMILES): COC(=O)c1ccc2oc(C(=O)C(Cc3ccccc3)NC(=O)Cn3c(-c4ccccc4)ncc(N)c3=O)nc2c1
InChIKey: ZEYKCKHIIXIHTH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 551.56, ALogP 3.03, HBA 10, HBD 2, PSA 159.41, QED 0.21
Compound (SMILES): CCOC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: FGLOPLQSXGLMOQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.51, ALogP 2.3, HBA 8, HBD 2, PSA 133.38, QED 0.31
Compound (SMILES): CCCCc1nc2ccc(C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: USZLDIYCWMHJNZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.6, ALogP 5.76, HBA 6, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc(-c2ccc(OCC(=O)O)cc2)cc1
InChIKey: ZXXZPXGCGULPSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.42, ALogP 6.47, HBA 4, HBD 1, PSA 72.56, QED 0.36
Compound (SMILES): CN(C)C[C@H]1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)C1
InChIKey: FXGHOAZJQNLNFD-KRWDZBQOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 452.56, ALogP 3.82, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): CCCn1c(=O)c2c(ncn2Cc2ccccc2)n(CCC)c1=O
InChIKey: VUCFOFXDFGNTRU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 326.4, ALogP 2.23, HBA 6, HBD 0, PSA 61.82, QED 0.7
Compound (SMILES): Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
InChIKey: NWPRCRWQMGIBOT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 224.22, ALogP -1.57, HBA 7, HBD 1, PSA 82.05, QED 0.67
Compound (SMILES): COC(=O)c1c(C(=O)N2CCC(=O)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: VXCYZQMKOKQJGU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 537.57, ALogP 4.14, HBA 9, HBD 0, PSA 109.83, QED 0.39
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)C3CCCCCC3)cc2cc1OC
InChIKey: ZDSLTMJIDWULBB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 577.7, ALogP 2.19, HBA 7, HBD 4, PSA 186.64, QED 0.12
Compound (SMILES): COC(=O)c1c(C(=O)N2CCOCC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: GSPAOPRKEJDWGO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 525.55, ALogP 3.81, HBA 9, HBD 0, PSA 101.99, QED 0.41
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N3C(=O)CC[C@@H]23)cc1
InChIKey: YVAWKMIGJCZPDD-YJBOKZPZSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 311.41, ALogP 4.04, HBA 3, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: FRMBUYNWUQMSMT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 568.62, ALogP 3.09, HBA 10, HBD 1, PSA 116.23, QED 0.37
Compound (SMILES): COC(=O)c1c(CN2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: XLKDZXFSDXSKCF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 554.64, ALogP 3.45, HBA 10, HBD 1, PSA 99.16, QED 0.36
Compound (SMILES): CCCCc1oc2ccccc2c1C(O)c1ccc(-c2ccc(O)cc2)cc1
InChIKey: VZLNGUOESOANIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.46, ALogP 6.23, HBA 3, HBD 2, PSA 53.6, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3cccs3)cc2)C1=O
InChIKey: YSDPRODJSWMLSB-DQEYMECFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 585.62, ALogP 3.63, HBA 6, HBD 4, PSA 145.27, QED 0.27
Compound (SMILES): CCCCc1ccc(CN2CCCC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)NC(C)=O)C2=O)cc1
InChIKey: OFEHEEJMEFTGOA-UIOOFZCWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 559.6, ALogP 3.25, HBA 5, HBD 4, PSA 145.27, QED 0.29
Compound (SMILES): CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12
InChIKey: YMVWGSQGCWCDGW-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 3.66, HBA 5, HBD 1, PSA 71.3, QED 0.32
Compound (SMILES): Oc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: TYYJCWLAZFLTAQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 550.32, ALogP 9.06, HBA 2, HBD 1, PSA 20.23, QED 0.24
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2ccc(C(=O)O)cc2)c1
InChIKey: GHWYBKPVWOOAPL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 603.58, ALogP 3.07, HBA 8, HBD 4, PSA 173.48, QED 0.19
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: SNCGFOXGVUAVRV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 603.58, ALogP 3.07, HBA 8, HBD 4, PSA 173.48, QED 0.19
Compound (SMILES): CN(C(=O)CCc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N(C(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: MIEABFBJINSXCF-RIINPDRTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1471.59
Compound (SMILES): CCN1C(=O)c2c(ncn2Cc2ccc(OC)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: MMINKQFBPBIOIP-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 444.33, ALogP 3.28, HBA 6, HBD 0, PSA 62.96, QED 0.73
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: IPLPSOBFFRGWMN-QBHXWDKASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 575.59, ALogP 4.45, HBA 6, HBD 5, PSA 164.03, QED 0.21
Compound (SMILES): CCCCc1nc2ccc(C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: COMHISAZXMNVHW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 450.55, ALogP 4.94, HBA 6, HBD 1, PSA 89.35, QED 0.38
Compound (SMILES): C[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)O
InChIKey: CJCDIFRAQZOMSE-YFKPBYRVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 23210 nM (pChEMBL 4.630000114440918)
Descriptors: MW 257.2, ALogP 0.04, HBA 6, HBD 3, PSA 126.07, QED 0.69
Compound (SMILES): CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: LPYMJMNMSVGMAZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 90.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 497.5, ALogP 1.48, HBA 7, HBD 3, PSA 136.18, QED 0.38
Compound (SMILES): COC(=O)c1c(C(=O)N2CCC(CO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: QHDLEZLGYAPVBX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 553.61, ALogP 4.18, HBA 9, HBD 1, PSA 112.99, QED 0.39
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2c1ncn2C
InChIKey: DHYGGYFMXYRIGJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Relaxant activity on the spontaneous tone of isolated guinea pig tracheal ring chains.
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 222.25, ALogP -0.16, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): COC(=O)c1c(C(=O)N2CCC(O)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: YFBHFLNKVQXMIM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 539.58, ALogP 3.93, HBA 9, HBD 1, PSA 112.99, QED 0.43
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(N)c(OC)c(OC)c1
InChIKey: QMHHXWUJQMGJMU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 553.61, ALogP 2.66, HBA 10, HBD 2, PSA 133.02, QED 0.3
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3cc(F)ccc3o2)c1=O
InChIKey: LJJRCMBYBCDTEQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 529.5, ALogP 3.52, HBA 8, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CN(C)Cc1ccc2n1-c1cc(C(F)(F)F)ccc1SC2(c1ccccc1)c1ccccc1
InChIKey: QEAMZQMWYSFPJP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 464.56, ALogP 6.96, HBA 3, HBD 0, PSA 8.17, QED 0.32