lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1
InChIKey: ADXDGQYAKPLVKS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.36, ALogP 3.66, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3ccccc3s2)c1=O
InChIKey: TXYNDCNOFANBEU-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 527.58, ALogP 3.85, HBA 8, HBD 2, PSA 119.97, QED 0.3
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3ccccc3o2)c1=O
InChIKey: CHZRLYSIGRMVGJ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 511.51, ALogP 3.38, HBA 8, HBD 2, PSA 133.11, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(Cc2ccc(-c3cccc4ccccc34)cc2)C1=O
InChIKey: AKMACIDTSAASHE-ACHIHNKUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against SH2 domain of human p60 Src tyrosine kinase
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 629.65, ALogP 4.72, HBA 5, HBD 4, PSA 145.27, QED 0.19
Compound (SMILES): CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: XVHQEDLUMPHUFT-YADHBBJMSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 451.53, ALogP 3.61, HBA 6, HBD 1, PSA 73.96, QED 0.62
Compound (SMILES): CCN1C(=O)c2c(nc(C#Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RXRVEWUEPXWEQH-YADHBBJMSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.53, ALogP 3.9, HBA 5, HBD 0, PSA 53.73, QED 0.59
Compound (SMILES): O=c1oc(-c2ccccc2)nc2ccccc12
InChIKey: HTTLBYITFHMYFK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 223.23, ALogP 2.86, HBA 3, HBD 0, PSA 43.1, QED 0.64
Compound (SMILES): O=c1oc(-c2ccco2)nc2ccccc12
InChIKey: UUKJKGJWLSRNNK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 213.19, ALogP 2.45, HBA 4, HBD 0, PSA 56.24, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCC=C2c1nc2ccccc2c(=O)o1
InChIKey: NMZHFUYEMRFDQC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 305.33, ALogP 3.57, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)OC(C)C(=O)N1CCCC1C(=O)O
InChIKey: FOJRYJADYAOGSC-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.44, ALogP 2.03, HBA 5, HBD 1, PSA 93.14, QED 0.66
Compound (SMILES): CCCCn1c(=O)sn(CC)c1=O
InChIKey: WTFFYZGCISALRI-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49798
Assay: Inhibition of RGS4 interaction with Galpha0 protein by flow cytometry protein interaction assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 202.28, ALogP 0.89, HBA 5, HBD 0, PSA 44, QED 0.73
Compound (SMILES): O=C(O)c1cc(NC(=O)C2Cc3ccccc3CCN2C(=O)c2cc3[nH]cnc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: FXRDZPXWVAOCCW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for Cholecystokinin type B receptor antagonistic activity in which 20 pM [125I]BH-CCK-8S was used to label CCKB/gastrin binding sites in mouse cortical homogenates
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 689.77, ALogP 5.15, HBA 6, HBD 5, PSA 181.79, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: SNARYYAZTCOSMO-XPGKHFPBSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 553.66, ALogP 3.09, HBA 7, HBD 5, PSA 148.43, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@H](C(=O)O)C(Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: RYYDXOKNSQYIAR-CSQIJOFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 538.64, ALogP 3.67, HBA 6, HBD 4, PSA 136.4, QED 0.42
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@H](Cc1ccccc1)C(=O)O)P(=O)(O)O
InChIKey: SPVTYABZHGVPOA-MYQGMCEYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 491.57, ALogP 5.15, HBA 3, HBD 4, PSA 123.93, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)P(=O)(O)O
InChIKey: IXMCQKQMOVPLAE-BCGBWNSWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of farnesyl protein transferase from bovine brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 505.59, ALogP 5.24, HBA 4, HBD 3, PSA 112.93, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCC(P(=O)(O)O)P(=O)(O)O
InChIKey: ISMDHWZGHKZNRH-XYOKQWHBSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition rat liver microsomal squalene synthase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.29, ALogP 3.53, HBA 2, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCCC(C(F)(F)F)C(F)(F)F)cc12
InChIKey: DCILEHAEHCZYLS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 669.64, ALogP 6.07, HBA 6, HBD 2, PSA 106.5, QED 0.2
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)NCC3(CC(F)(F)F)CC3)cc12
InChIKey: QWAQLOVOKHJTMF-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 627.69, ALogP 5.67, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cc(OC)c2cc(OC)ccc2c1
InChIKey: PCAWZZGOYKHYMX-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.64, ALogP 1.27, HBA 7, HBD 4, PSA 186.64, QED 0.15
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2sc3ccccc3c2c1
InChIKey: RFAAMDQLROJMSF-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 535.65, ALogP 1.31, HBA 7, HBD 4, PSA 177.41, QED 0.14
Compound (SMILES): CCCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(OC)c(OC)cc3c2)C(C(=O)O)C1
InChIKey: USNXCMUUHYZFPI-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 577.7, ALogP 2.05, HBA 7, HBD 4, PSA 186.64, QED 0.16
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(OC)c(OC)cc3c2)C(C(=O)O)C1
InChIKey: GCMZBENCPFICIL-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 563.68, ALogP 1.66, HBA 7, HBD 4, PSA 186.64, QED 0.17
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(C)c2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIKey: UBOCTIPYHVCPBE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 615.67, ALogP 5.75, HBA 6, HBD 2, PSA 106.5, QED 0.24
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1ccc2ccc(C(=O)NCC(C)CC(F)(F)F)cc21
InChIKey: ZPLVUEDTJLSAEA-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 601.65, ALogP 5.44, HBA 6, HBD 2, PSA 106.5, QED 0.25
Compound (SMILES): CCC(CNC(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2CC)C(F)(F)F
InChIKey: FSMYACSTZSTGEC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 629.7, ALogP 6.01, HBA 6, HBD 2, PSA 106.5, QED 0.21
Compound (SMILES): O=C(NO)[C@@H](NCC1CC1)[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: UACUZULRKJKTHE-CZYKHXBRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.51, ALogP 1.2, HBA 6, HBD 6, PSA 130.92, QED 0.26
Compound (SMILES): O=Cc1cccc(OP(=O)(O)O)c1
InChIKey: VZAFOSDFUIELML-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 2100000 nM (pChEMBL 2.680000066757202)
Descriptors: MW 202.1, ALogP 0.97, HBA 3, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): C/C(=N/OCC(O)CNC(C)(C)C)C(C)C
InChIKey: WODBODFWXCRXHY-UVTDQMKNSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 230.35, ALogP 1.78, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCCN(C/C=C/c2ccccc2)C1=O
InChIKey: VYOQNQMWNZUREG-HRAMFJNOSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.53, ALogP 2.42, HBA 5, HBD 4, PSA 145.27, QED 0.35
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCCC(=O)O)c1
InChIKey: FARGYWBCNYNMBW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 555.54, ALogP 1.32, HBA 8, HBD 4, PSA 173.48, QED 0.24
Compound (SMILES): CCCCC(=O)c1ccc(C#CC(O)(c2ccc(C#N)cc2)c2cncn2C)c(-c2cccc(OC)c2)c1
InChIKey: QMIGNVNXSVGBEL-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.6, ALogP 5.63, HBA 6, HBD 1, PSA 88.14, QED 0.25
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2ccc(C)cc2c1
InChIKey: XNCCEUAAOQOXSR-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 493.59, ALogP 0.41, HBA 6, HBD 4, PSA 177.41, QED 0.18
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)N2CCCCC2)c1
InChIKey: DXFBFEWXAOUEQI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 608.65, ALogP 1.86, HBA 8, HBD 3, PSA 156.49, QED 0.28
Compound (SMILES): CCN(CC)C(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: UUPSHDKAULEOJB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 596.64, ALogP 1.72, HBA 8, HBD 3, PSA 156.49, QED 0.25
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N(CC(=O)O)C3CCCCC3)cc2cc1OC
InChIKey: MBPJWBJBQTYRED-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 563.68, ALogP 1.8, HBA 7, HBD 4, PSA 186.64, QED 0.16
Compound (SMILES): CCSCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: BUXQADPPFJBPMV-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 569.71, ALogP 1.22, HBA 8, HBD 4, PSA 186.64, QED 0.13
Compound (SMILES): COCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: ROBMVQQFHCPDQK-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.64, ALogP 0.51, HBA 8, HBD 4, PSA 195.87, QED 0.13
Compound (SMILES): CCCCCCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: ODDJOFCLJVRZMY-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 593.75, ALogP 2.83, HBA 7, HBD 4, PSA 186.64, QED 0.11
Compound (SMILES): CCCCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc2cc(OC)c(OC)cc2c1
InChIKey: KIAIEPRCJWXWOW-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.69, ALogP 2.05, HBA 7, HBD 4, PSA 186.64, QED 0.13
Compound (SMILES): COc1cccc2c(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-ACJLOTCBSA-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 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CC(Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FHEYFIGWYQJVDR-UWBLVGDVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 402.88, ALogP 3.54, HBA 4, HBD 4, PSA 94.58, QED 0.44
Compound (SMILES): COC(=O)COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: GBDSYNHPPHBHMR-PKDNWHCCSA-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 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 416.9, ALogP 3.63, HBA 5, HBD 3, PSA 83.58, QED 0.46
Compound (SMILES): CC(Cc1c[nH]c2c(OCc3ccccc3)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: YZFMZKWJROUPGJ-LUTIACGYSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.97, ALogP 5.65, HBA 3, HBD 3, PSA 57.28, QED 0.32
Compound (SMILES): Oc1ccc(Cc2sc3ccccc3c2-c2ccc(-c3ccc(O)cc3)cc2)cc1
InChIKey: FQGOQOUGBYYZLV-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 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 408.52, ALogP 7.24, HBA 3, HBD 2, PSA 40.46, QED 0.33
Compound (SMILES): CCCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: SZLYPGBFIMGETQ-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 264.33, ALogP 0.96, HBA 6, HBD 0, PSA 61.82, QED 0.83
Compound (SMILES): C=CCn1c(=O)c2c(ncn2C)n(CC=C)c1=O
InChIKey: YAUBCZNTZIWFJS-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 246.27, ALogP 0.27, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCCN1CC[C@@H]2c3cccc(O)c3CC[C@H]21
InChIKey: SHOJVFLWKSRVPH-TZMCWYRMSA-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 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCOc1cc2cc(C(=O)N3CCN(CCO)CC3)c(C(=O)OC)c(-c3cc(Br)c(OC)c(OC)c3)c2cc1OC
InChIKey: CBNVDUFLBYGPJT-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 631.52, ALogP 4.23, HBA 9, HBD 1, PSA 107, QED 0.33
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: DUJJMBYYIUKDMO-BQYQJAHWSA-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 594.66, ALogP 3.59, HBA 10, HBD 1, PSA 116.23, QED 0.26
Compound (SMILES): C=CCN1CC[C@@H]2c3c(O)cccc3CC[C@H]21
InChIKey: NLAWPJROLJRPAW-QWHCGFSZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: CQKZJBMFMGGBHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 266.26, ALogP -1, HBA 8, HBD 0, PSA 88.12, QED 0.66
Compound (SMILES): COC(=O)c1c(C(=O)N2CCCC2)cc2cc(OC)c(OC)cc2c1-c1cc(OC)c(OC)c(OC)c1
InChIKey: VOHQRZJNFDIQBM-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 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 509.56, ALogP 4.57, HBA 8, HBD 0, PSA 92.76, QED 0.41
Compound (SMILES): C#CCn1cnc2c1c(=O)n(CCC)c(=O)n2CCC
InChIKey: ZJNGTKZTSFZGPQ-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 274.32, ALogP 0.81, HBA 6, HBD 0, PSA 61.82, QED 0.76
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)ccc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: ZCTOSHHKKFOARN-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.47, ALogP 3.83, HBA 8, HBD 1, PSA 97.77, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)/C=C/CC(C)(C)N
InChIKey: WURGZWOTGMLDJP-ZCYANPAGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Tested for GH-releasing property using classical rat pituitary cell assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.7, ALogP 3.71, HBA 4, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): CCCN1CC[C@@H]2c3ccccc3CC[C@H]21
InChIKey: ANSBSVSYIULXCZ-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was evaluated for the binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 215.34, ALogP 3.2, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): C=CCN1CC[C@@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: VRRJFCMGNMFNOE-UONOGXRCSA-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): O=C(O)c1ccc(COc2ccc(-c3ccc(-c4c(Cc5ccccc5)oc5ccccc45)cc3)cc2)cc1
InChIKey: JRWYXZJCMPCPBV-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 510.59, ALogP 8.63, HBA 3, HBD 1, PSA 59.67, QED 0.22
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H](Cc2ccc(Cl)c(Cl)c2)C(N)=O)C1=O
InChIKey: VIKUBVQOMYVYHW-XVPAFAEQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 566.45, ALogP 2.85, HBA 5, HBD 3, PSA 133.96, QED 0.39
Compound (SMILES): CS(=O)(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(N)=O)C1=O
InChIKey: DVGNWGIJPGYCBL-GVNKFJBHSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 602.5, ALogP 2.27, HBA 6, HBD 3, PSA 151.03, QED 0.34
Compound (SMILES): CC(OCC(O)CNC(C)(C)C)C1CC1
InChIKey: QKONUFFBHJDHPZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 215.34, ALogP 1.55, HBA 3, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CC(C)(C)NCC(O)COC(C1CC1)C1CC1
InChIKey: VEVOYGOKIZRJNA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 241.38, ALogP 1.94, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): CC(C)(C)NCC(O)COCC1CC1
InChIKey: RCQOXCMWPCHBLE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking activity in atria of guinea pig.
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 201.31, ALogP 1.16, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccs1
InChIKey: DYKSJWIXKOGDAF-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 484.57, ALogP 3.12, HBA 8, HBD 1, PSA 88.54, QED 0.52
Compound (SMILES): C=CCn1cnc2c1c(=O)n(CCC)c(=O)n2CCC
InChIKey: NRUARHUVQRNQPB-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 276.34, ALogP 1.37, HBA 6, HBD 0, PSA 61.82, QED 0.75
Compound (SMILES): CCCn1c(=O)c2c(ncn2CCC)n(CCC)c1=O
InChIKey: PMJKNRZFAZJNRA-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 278.36, ALogP 1.59, HBA 6, HBD 0, PSA 61.82, QED 0.81
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccccc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: MXBSWGKISRITCX-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 557.44, ALogP 3.82, HBA 7, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1
InChIKey: PAPBSSCNXOKSCC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.92, ALogP 4.05, HBA 5, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): Cc1ccc2c(CC(C)NCC(O)c3cccc(Cl)c3)c[nH]c2c1
InChIKey: WOWWREMXHNACHB-UHFFFAOYSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.87, ALogP 4.38, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): CCNC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: VVVQOYXKOOPULV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 568.58, ALogP 0.99, HBA 8, HBD 4, PSA 165.28, QED 0.24
Compound (SMILES): CCCN1CC[C@@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: VUKJBNUKLLGULS-UKRRQHHQSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1cccc2c1CC[C@@H]1[C@@H]2CCN1CC1CC1
InChIKey: DSBCJIBAHMOGIR-GDBMZVCRSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 257.38, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-UKRRQHHQSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C#CCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: MUSTVNJHZLJTNU-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 260.3, ALogP 0.19, HBA 6, HBD 0, PSA 61.82, QED 0.74
Compound (SMILES): C=CCn1cnc2c1c(=O)n(C)c(=O)n2CC(C)C
InChIKey: PAECHPQBKBZYOT-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 262.31, ALogP 0.74, HBA 6, HBD 0, PSA 61.82, QED 0.76
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cc(Cl)cc(Cl)c1
InChIKey: KRKXWCRADHOFFQ-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 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 547.44, ALogP 4.37, HBA 7, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CN1CCC([C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: WTLCAILOHVCKNV-LWSSLDFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity for Matrix metalloprotease-9 (MMP-9)
Measurement: Ki > 2128 nM (pChEMBL 5.671999931335449)
Descriptors: MW 467.57, ALogP 1.79, HBA 6, HBD 5, PSA 122.13, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: YPXOZWHSLYDQHQ-WDOUPTQOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1079.27
Compound (SMILES): Cc1cccc2[nH]cc(CC(C)NCC(O)c3cccc(Cl)c3)c12
InChIKey: ZBBKSSFBAYHGKM-UHFFFAOYSA-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 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 342.87, ALogP 4.38, HBA 2, HBD 3, PSA 48.05, QED 0.62
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccnc(Br)c1
InChIKey: YSMIAERLAYBAGA-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 558.43, ALogP 3.22, HBA 8, HBD 1, PSA 101.43, QED 0.35
Compound (SMILES): C=CCN1C[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: XQGZKOCXXMZQLM-VXGBXAGGSA-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 215.3, ALogP 2.29, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccc([N+](=O)[O-])c1
InChIKey: DNAOYEMCAUQUJY-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 523.54, ALogP 2.97, HBA 9, HBD 1, PSA 131.68, QED 0.27
Compound (SMILES): Cn1c(=O)c2c(ncn2Cc2ccccc2)n(C)c1=O
InChIKey: WXWQVDBZDNPNLZ-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 270.29, ALogP 0.48, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN1C(=O)C(NC(=O)CN2CCOCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: KIWLQAOLAYRHHI-ZGAORZAOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 651.55, ALogP 2.16, HBA 7, HBD 3, PSA 146.43, QED 0.31
Compound (SMILES): CC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(N)=O)C1=O
InChIKey: VIKUBVQOMYVYHW-YMQLSTQVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 566.45, ALogP 2.85, HBA 5, HBD 3, PSA 133.96, QED 0.39
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2ccc3ccccc3c2)C1=O
InChIKey: ORKPEPIRWYIGIT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.68, ALogP 4.58, HBA 5, HBD 2, PSA 107.94, QED 0.27
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIKey: CYTWCLJZNYAHRM-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 539.59, ALogP 8.01, HBA 4, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): O=C([O-])C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1.[Na+]
InChIKey: LDYABEHPDDRNAF-UHFFFAOYSA-M
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: 50% inhibitory concentration against phosphodiesterase 5 (PDE5) from porcine platelets
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 440.89, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.62
Compound (SMILES): Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: WWKZKWLUOYEMLY-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 376.46, ALogP 7.06, HBA 2, HBD 1, PSA 33.37, QED 0.36
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccc2c(Br)c(OCC(=O)O)ccc2c1
InChIKey: AWIYACCIKYRHGM-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 506.27, ALogP 6.71, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): CCCCc1nc2ccc(N(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DLRKOOXBINYYRU-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 479.59, ALogP 4.7, HBA 7, HBD 1, PSA 92.59, QED 0.35
Compound (SMILES): CCCCc1nc2ccc(NC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UHAZQQFUVHRURW-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.56, ALogP 4.68, HBA 7, HBD 2, PSA 101.38, QED 0.35
Compound (SMILES): CCCCc1nc2ccc(N)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WSWLWZSYKBAGMR-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.53, ALogP 4.22, HBA 7, HBD 2, PSA 115.37, QED 0.36
Compound (SMILES): O=c1c2[nH]cnc2n(Cc2ccccc2)c(=O)n1Cc1ccccc1
InChIKey: NHCLZKKZQJJXER-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.36, ALogP 1.98, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): CC(C)Cn1c(=O)c2nc[nH]c2n(CC(C)C)c1=O
InChIKey: IPUAJXHKDUKOCH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [3H]N6-R-phenylisopropyladenosine (R-PIA) as radioligand
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 264.33, ALogP 1.2, HBA 5, HBD 1, PSA 72.68, QED 0.9
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1ccc(Cl)c(Cl)c1
InChIKey: XHKLSGZEVBYKMR-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 547.44, ALogP 4.37, HBA 7, HBD 1, PSA 88.54, QED 0.44
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCCc2cccc(Cl)c2)C1=O
InChIKey: HNMXJDSIYLDSQI-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 573.09, ALogP 4.47, HBA 5, HBD 2, PSA 107.94, QED 0.31
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc2c(Br)c(OC(Cc3ccccc3)C(=O)O)ccc2c1
InChIKey: YRONWOJBSAGSMV-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 557.48, ALogP 8.36, HBA 3, HBD 1, PSA 59.67, QED 0.19
Compound (SMILES): C[C@H](Cc1c[nH]c2ccccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-YJYMSZOUSA-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): C[C@@H](Cc1c[nH]c2ccccc12)NC[C@@H](O)c1cccc(Cl)c1
InChIKey: AGWBMRMDTWHPJM-ORAYPTAESA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 328.84, ALogP 4.08, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=c1oc(Cl)c(Cl)c2ccccc12
InChIKey: SUGXUUGGLDCZKB-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: The compound was evaluated in vitro for the inhibition of pancreatitic porcine elastase(PPE)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 215.03, ALogP 3.1, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc2c(Br)c(OCn3cnnn3)ccc2c1
InChIKey: ULQDDNZQCFLAJD-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.37, ALogP 5.95, HBA 7, HBD 0, PSA 83.04, QED 0.24
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc2c(I)c(OC(Cc3ccccc3)C(=O)O)ccc2c1
InChIKey: LOXFBQGQGUXLKH-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 604.48, ALogP 8.2, HBA 3, HBD 1, PSA 59.67, QED 0.16
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(N)=O)c1
InChIKey: DGAWUNPWOXJNAH-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 540.53, ALogP 0.33, HBA 8, HBD 4, PSA 179.27, QED 0.25
Compound (SMILES): Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(=O)O)c1
InChIKey: NYFMDMYCESZBHL-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.51, ALogP 0.93, HBA 8, HBD 4, PSA 173.48, QED 0.26
Compound (SMILES): COC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIKey: XAMQZXSJYFEDPF-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 555.54, ALogP 1.02, HBA 9, HBD 3, PSA 162.48, QED 0.23
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: UCZYAFAFGFTZEW-CYBMUJFWSA-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 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 273.38, ALogP 2.79, HBA 4, HBD 1, PSA 41.29, QED 0.91
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc3c2N(C1)C(=O)NC3
InChIKey: GZQMSNKBMQEZJK-OAHLLOKOSA-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 287.41, ALogP 2.76, HBA 2, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): C=CCN1C[C@H]2c3c(cccc3OC)CC[C@H]21
InChIKey: FLYJXYQYBLPWIJ-CHWSQXEVSA-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 229.32, ALogP 2.6, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2ccc(Cl)cc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: LLRLIIOQJHJNCZ-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 591.89, ALogP 4.48, HBA 7, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): Clc1ccc2c(c1)-n1cccc1C(c1ccccc1)(c1ccccc1)S2
InChIKey: UQDZHNMCQYRRDI-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 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 373.91, ALogP 6.53, HBA 2, HBD 0, PSA 4.93, QED 0.39
Compound (SMILES): COC(=O)c1c(C(=O)N2CCN(CCO)CC2)cc2c(Cl)cccc2c1-c1cc(Br)c(OC)c(OC)c1
InChIKey: QHZQAZXYYOGXAM-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 591.89, ALogP 4.48, HBA 7, HBD 1, PSA 88.54, QED 0.41
Compound (SMILES): c1ccc(C2(c3ccccc3)Sc3ccccc3-n3cccc32)cc1
InChIKey: ZBNHISGECXNIIA-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 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.46, ALogP 5.87, HBA 2, HBD 0, PSA 4.93, QED 0.44
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: NUUCUHIHWIAZOY-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 577.56, ALogP 2.88, HBA 7, HBD 3, PSA 136.18, QED 0.23