lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(N2CCCCC2)c1)NC(C)=O
InChIKey: ANBLGAMPSRITEJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 566.66, ALogP 3.48, HBA 6, HBD 4, PSA 156.35, QED 0.22
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(CCO)c1)NC(C)=O
InChIKey: NHZTZSVMKOTCHR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 527.57, ALogP 2.02, HBA 6, HBD 5, PSA 173.34, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HLHRTKQPHIVSHN-OYFOVYJTSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 529.73, ALogP 3.31, HBA 7, HBD 4, PSA 104.89, QED 0.23
Compound (SMILES): CCCCc1ccc(O[C@H]2C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OPKAXDZQTLHYHL-IJGUXADWSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 509.74, ALogP 2.99, HBA 7, HBD 4, PSA 104.89, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: WRPLGMBDXVBPEG-VGXZEHLRSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 981.17, ALogP -2.55, HBA 12, HBD 14, PSA 416.05, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: CZWWJMLXKYUVTQ-VCZUSBFASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1137.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: XPAZYWMYTUESNI-ZHHDAEQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1234.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-ZKSYIDMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonistic activity towards Opioid receptors in the guinea pig ileum
Measurement: IC50 = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1375.69
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: LRIRHXFFCRDGFC-SUECKSNHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Antagonist activity against CCK-8 induced responses in guinea pig gall bladder was determined
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 837.33, ALogP 3.72, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): N=C(N)NCc1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: LHKXJUGOAWVLIJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 382.42, ALogP 1.33, HBA 4, HBD 4, PSA 128.74, QED 0.42
Compound (SMILES): N=C(N)c1ccc(/C=C\c2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: ZLHYQWZCXWQCMC-UPHRSURJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 349.39, ALogP 2.22, HBA 3, HBD 3, PSA 107.48, QED 0.44
Compound (SMILES): N[C@@H](CCC(=O)NO)C(=O)O
InChIKey: YVGZXTQJQNXIAU-VKHMYHEASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 162.14, ALogP -1.32, HBA 4, HBD 4, PSA 112.65, QED 0.3
Compound (SMILES): N[C@H](CC(=O)NO)C(=O)O
InChIKey: ZBYVTTSIVDYQSO-UWTATZPHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 148.12, ALogP -1.71, HBA 4, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)NO)C(=O)O
InChIKey: ZBYVTTSIVDYQSO-REOHCLBHSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 148.12, ALogP -1.71, HBA 4, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): Fc1ccc(CCC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: MEAOKWVLTATSAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 449.55, ALogP 5.26, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): Fc1cccc(CCC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: GTODTBQKTGFPQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.55, ALogP 5.26, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(=O)c2ccco2)cc1
InChIKey: LFNCUIWFOTWKJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 294.29, ALogP 0.5, HBA 5, HBD 2, PSA 119.47, QED 0.8
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LGHBXZXZEGZRBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 333.41, ALogP 1.33, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): Brc1ccc2c(-c3c[nH]c(-c4c[nH]c5ccccc45)n3)c[nH]c2c1
InChIKey: OWBTWZBJRVBXIC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.25, ALogP 5.47, HBA 1, HBD 3, PSA 60.26, QED 0.38
Compound (SMILES): Brc1ccc2c(-c3nc(-c4c[nH]c5ccccc45)c[nH]3)c[nH]c2c1
InChIKey: XSZLSJCZRNPIOM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Compound was tested for its binding affinity towards CHO cells expressing human Alpha-1a adrenergic receptor by displacing [125I]HEAT (2-beta-(4-hydroxyphenyl)-ethylaminomethyltetralone)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 377.25, ALogP 5.47, HBA 1, HBD 3, PSA 60.26, QED 0.38
Compound (SMILES): Fc1cccc(CCN2CCN(CC(F)(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: TUAYXHNSNXKMSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.53, ALogP 3.93, HBA 5, HBD 1, PSA 52.98, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CCOc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: GGAYDOMLRMJKQT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.41, ALogP 1.68, HBA 4, HBD 3, PSA 116.71, QED 0.51
Compound (SMILES): Oc1c(F)cc(Cn2cc[nH]c2=S)cc1F
InChIKey: UCQCUJWREUJRPA-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Binding affinity towards Dopamine beta hydroxylase using tyramine substrate at pH 4.5 in the absence of fumarate
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 242.25, ALogP 2.58, HBA 3, HBD 2, PSA 40.95, QED 0.79
Compound (SMILES): Oc1c(Cl)cc(Cn2cc[nH]c2=S)cc1Cl
InChIKey: YBQFPSKXRQURDW-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (0.42-1.1).
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 275.16, ALogP 3.61, HBA 3, HBD 2, PSA 40.95, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ILBHHEXPXBRSKB-FWEHEUNISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) by Glo sensor assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 711.82, ALogP -1.62, HBA 9, HBD 10, PSA 293.45, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: DIXKOJUSHXZXKB-QKUYTOGTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 868.01, ALogP -3.09, HBA 11, HBD 13, PSA 386.95, QED 0.02
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)c2c(-c3ccccc3)noc2C)C(=O)NO)cc1
InChIKey: VCIIXBZKEIWJLZ-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 622.66, ALogP 3.27, HBA 10, HBD 3, PSA 169.53, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)CCc2nc3ccccc3[nH]2)C(=O)NO)cc1
InChIKey: LGQDWTDDKYTDOP-XMMPIXPASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 609.66, ALogP 2.5, HBA 9, HBD 4, PSA 172.18, QED 0.13
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: YQQZCZBPEZRSPG-TVRLZWIASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Antagonist activity against CCK-8 induced responses in guinea pig gall bladder was determined
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 816.92, ALogP 3.38, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: YQQZCZBPEZRSPG-NGIIJNKUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Antagonist activity against CCK-8 induced responses in guinea pig gall bladder was determined
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 816.92, ALogP 3.38, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): O=C(O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1
InChIKey: KHAXNTUCMDVAPK-KRWDZBQOSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthetase in microsomal platelet preparation
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 454.98, ALogP 4.13, HBA 5, HBD 2, PSA 105.59, QED 0.42
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4cccc(C)c4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: MUMOPRWXBPTVQF-YATWDLPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 806.07, ALogP 5.96, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1cccc(O)c1
InChIKey: NCANWKVFNKNNJK-XABBOIKWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.55, ALogP 2.35, HBA 10, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): COc1cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)ccc1O
InChIKey: RUCOEFGGQCOIPK-BYHVZLFPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 556.58, ALogP 2.35, HBA 11, HBD 5, PSA 163.88, QED 0.19
Compound (SMILES): COc1cc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)ccc1OC(C)=O
InChIKey: WIQGZGGSYUNHFW-VLVHCFGSSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 598.62, ALogP 2.57, HBA 12, HBD 4, PSA 169.95, QED 0.15
Compound (SMILES): O=C(O)CCC(CCCC(=O)NO)C(=O)O
InChIKey: SFUVFBUNWNKLJH-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of Glutamate carboxypeptidase II
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 233.22, ALogP 0.23, HBA 4, HBD 4, PSA 123.93, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1
InChIKey: CZKNSZUJCJHTTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase-2 (unknown origin)
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 290.34, ALogP 1.26, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1Cl
InChIKey: GYOGVJQBZCLNOQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (1.7-2.4)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.72, ALogP 2.95, HBA 3, HBD 2, PSA 40.95, QED 0.79
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(C#N)c2ccccc2)c2ccc(OCCN(CC)CC)cc2)cc1
InChIKey: SSKZFRQIMYBANV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from human recombinant full length ERalpha expressed in insect cells measured up to 4 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.71, ALogP 6.61, HBA 5, HBD 0, PSA 48.73, QED 0.17
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: DIHJSNGLVUFADT-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 810.03, ALogP 5.79, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): O=C(O)CNC(=O)[C@@H]1[C@@H](S)CC[C@H]1c1ccccc1
InChIKey: DQCLSHKBVBPUBL-GVXVVHGQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Compound was tested for inhibition of rat kidney neutral endopeptidase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 279.36, ALogP 1.68, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIKey: GCPBYTWWBHXMDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 405.43, ALogP -0.08, HBA 6, HBD 3, PSA 144.66, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIKey: CHHNNYZEIZYCCY-HSZRJFAPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 552.61, ALogP 0.65, HBA 7, HBD 4, PSA 173.76, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC(=O)OCc2ccccc2)cc1
InChIKey: CHHNNYZEIZYCCY-QHCPKHFHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 552.61, ALogP 0.65, HBA 7, HBD 4, PSA 173.76, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)OCc2ccccc2)c2ccccc2)cc1
InChIKey: XFCXYNZFIBXXLX-DEOSSOPVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant against human Carbonic anhydrase II (HCA II)
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 538.58, ALogP 0.78, HBA 7, HBD 4, PSA 173.76, QED 0.26
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1F
InChIKey: KLQIKJGTTNJPKN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (0.9-2.2)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 224.26, ALogP 2.44, HBA 3, HBD 2, PSA 40.95, QED 0.77
Compound (SMILES): O=C(O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: ISMHAZMNDUAHLK-GOSISDBHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane synthetase in microsomal platelet preparation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453, ALogP 4.69, HBA 4, HBD 2, PSA 96.36, QED 0.41
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCCO)[C@@H]2C[C@H]1OC(=O)O2
InChIKey: PTIUXNGGNGQHQK-OMRNEDSISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Activity against thromboxane A2 receptor evaluated by contraction of isolated rat thoracic aorta
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.5, ALogP 4.13, HBA 5, HBD 2, PSA 75.99, QED 0.31
Compound (SMILES): CCCCCC(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)NC(C)C)[C@@H]2C[C@H]1OC(=O)O2
InChIKey: NSLNQYPEZFICFT-GNXJMWNESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Activity against thromboxane A2 receptor evaluated by contraction of isolated rat thoracic aorta
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.58, ALogP 4.67, HBA 5, HBD 2, PSA 84.86, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CNC(=O)c2ccccc2)C(=O)NO)cc1
InChIKey: RYQBGHHYVCLUFH-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 527.56, ALogP 1.92, HBA 8, HBD 3, PSA 143.5, QED 0.27
Compound (SMILES): Fc1ccc(C(C2Cc3ccccc3O2)n2cncn2)cc1
InChIKey: RVFPOHIDBASNMF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase, cytochrome P450 19A1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 295.32, ALogP 3.01, HBA 4, HBD 0, PSA 39.94, QED 0.75
Compound (SMILES): COc1cc2nc(C)nc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: YDJAVBPPDOYWGD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.24, ALogP 4.46, HBA 5, HBD 1, PSA 56.27, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]
InChIKey: CZBTZBBBQGIOGA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.18, ALogP 4.05, HBA 6, HBD 1, PSA 90.18, QED 0.55
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1O
InChIKey: HODJWVPARHDNHO-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 222.27, ALogP 2.01, HBA 4, HBD 3, PSA 61.18, QED 0.54
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1[N+](=O)[O-]
InChIKey: WJBWYGYWSFXTLU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.21, ALogP 4.44, HBA 6, HBD 1, PSA 90.18, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc2c(Nc3cccc(Br)c3)ncnc2cc1Cl
InChIKey: DKKLUAKZWKFXMH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Concentration required to inhibit the human liver recombinant fructose-1,6-bisphosphatase.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.6, ALogP 4.7, HBA 5, HBD 1, PSA 80.95, QED 0.53
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: VUWXAQFLTSBUDB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 436.62, ALogP 7.51, HBA 1, HBD 1, PSA 36.1, QED 0.28
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(O)c(Cl)c1
InChIKey: XCFGKMGWXWYNDH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity evaluated by its ability to displace the specific binding ligand 125I-SAR1, Ile8-AII from Angiotensin II receptor, type 1 in rabbit aorta membrane
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 315.8, ALogP 4.02, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HWBSZVGZTBHMNW-SZADXONCSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 507.72, ALogP 2.52, HBA 7, HBD 4, PSA 104.89, QED 0.25
Compound (SMILES): CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1
InChIKey: VQZDZTOKSITKJO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.56, ALogP 4.19, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F
InChIKey: HXRYYKGJFXZVSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.56, ALogP 4.19, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CCOC(=O)C1CCC(NCC(=O)NCC[C@H](C(=O)NO)N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: DAMJVARUTCXXBG-XUNZJTMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 648.74, ALogP 1.71, HBA 11, HBD 4, PSA 181.83, QED 0.13
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3c(F)cc(F)cc3F)n2)cc1
InChIKey: FASMAUWLJXUAIL-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 608.65, ALogP 4.34, HBA 8, HBD 3, PSA 122.03, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: UTVXTXZVGPURRH-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Tested in vitro for its ability to stimulate increase in cAMP in CHO cells expressing the cloned human beta-3 adrenergic receptor
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 638.67, ALogP 4.82, HBA 9, HBD 3, PSA 131.26, QED 0.16
Compound (SMILES): Cc1cccc2nc(N[C@@H](C)c3ccccc3)oc(=O)c12
InChIKey: CIKYYIMTVLHWRC-LBPRGKRZSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 280.33, ALogP 3.67, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3C)c2cccc(O)c2)cc1
InChIKey: KRJKWYYZMUDKJR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 404.55, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): COc1c(F)cc(Cn2cc[nH]c2=S)cc1F
InChIKey: JGGJPPRXUFKTAU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 256.28, ALogP 2.88, HBA 3, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): COc1c(Cl)cc(Cn2cc[nH]c2=S)cc1Cl
InChIKey: OUWZPDPPOPKNPG-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 289.19, ALogP 3.91, HBA 3, HBD 1, PSA 29.95, QED 0.87
Compound (SMILES): Fc1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: AWRNKBMEDXPMIN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 208.26, ALogP 2.73, HBA 2, HBD 1, PSA 20.72, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCNC(=O)c2ccccc2)C(=O)NO)cc1
InChIKey: REJYQXSMUHXQNK-JOCHJYFZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: In vitro inhibitory activity against procollagen C-terminal proteinase (PCP) in HT1080 cells using synthetic peptide as substrate
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 541.58, ALogP 2.31, HBA 8, HBD 3, PSA 143.5, QED 0.25
Compound (SMILES): Clc1ccc(C(C2Cc3ccccc3O2)n2cncn2)c(Cl)c1
InChIKey: ZSINOYZZEZDTLK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase, cytochrome P450 19A1
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 346.22, ALogP 4.18, HBA 4, HBD 0, PSA 39.94, QED 0.71
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OBZTVKAUYYDOFM-WOKAEJKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 994.21, ALogP -2.89, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): Cc1c(C(=O)OC(C)(C)C)c[nH]c1C(=O)OC(C)(C)C
InChIKey: WENPRKKANBUVFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 281.35, ALogP 3.23, HBA 4, HBD 1, PSA 68.39, QED 0.84
Compound (SMILES): O=C(CC(O)CCc1ccc(O)c(O)c1)O[C@H]1Cc2cc(O)c(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIKey: DHGAFTWGIMGXOX-NVDYSTOVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.48, ALogP 2.89, HBA 10, HBD 7, PSA 177.14, QED 0.19
Compound (SMILES): CC(C)S(=O)(=O)N[C@H]1CCC[C@@H]1c1ccc(Br)cc1
InChIKey: PCKHNNAQTBNCBG-KGLIPLIRSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Potentiation of responses mediated by 100 uM L-glutamate in transfected HEK293 cells expressing human homomeric iGluR4 flip receptors.
Measurement: EC50 = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 346.29, ALogP 3.41, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: CNODHOSDWZLJGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against cGMP-phosphodiesterase from porcine aorta
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 313.74, ALogP 3.62, HBA 5, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: UQHCMUXJGZRDTC-ADYVUFBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Evaluated for inhibitory activity against Opioid receptor delta 1 of mouse vas deferens (MVD).
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1056.33
Compound (SMILES): CCCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: ZLXZTWYVUASCPD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.65, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CCOC(=O)c1[nH]cc(C(=O)OC(C)(C)C)c1C
InChIKey: YUHRKTLXCPHILD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 253.3, ALogP 2.46, HBA 4, HBD 1, PSA 68.39, QED 0.84
Compound (SMILES): CCCOC(=O)c1[nH]cc(C(=O)OC(C)(C)C)c1C
InChIKey: GWWHSCNNFRBQQW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 267.32, ALogP 2.85, HBA 4, HBD 1, PSA 68.39, QED 0.85
Compound (SMILES): COc1cccc2c1CCC1C(c3ccncc3)C21
InChIKey: FUKRUGLDSWESLZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 251.33, ALogP 3.53, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccncc1
InChIKey: KGWMEGUZQYGIBN-YRCZKMHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 760.97, ALogP 3.81, HBA 12, HBD 5, PSA 201.93, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1nnnn1CCc1ccc(O)cc1
InChIKey: KMJDIMYPPFFUQN-CUPIEXAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 775.98, ALogP 4.12, HBA 12, HBD 6, PSA 209.27, QED 0.08
Compound (SMILES): Cn1nnnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: ZEBZSKDNYBGBLN-FWEHEUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was tested in vitro for inhibition of human plasma renin.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 669.85, ALogP 2.7, HBA 11, HBD 5, PSA 189.04, QED 0.15
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: XDSPUQCZLCLKFD-NGXVWMITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1081.29
Compound (SMILES): CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC
InChIKey: JENWDDCMEATQSR-NGXVWMITSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Evaluated for inhibitory activity against Opioid receptor mu 1 of guinea pig ileum (GPI)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1036.29
Compound (SMILES): Cc1cccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: CIKYYIMTVLHWRC-GFCCVEGCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibitory concentration against human cytomegalovirus protease variant expressing a beta galactosidase reporter gene
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 280.33, ALogP 3.67, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): NCc1ccc(COc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: AVVBEVOPTBPEPY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 340.38, ALogP 1.81, HBA 4, HBD 2, PSA 92.86, QED 0.84
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1
InChIKey: CQERSJFWLNZCJI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.38, ALogP 1.31, HBA 4, HBD 4, PSA 136.58, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CC(F)(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: HDVJEHOQZXAKBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 464.56, ALogP 4.52, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(CCc2ccccc2)CC1
InChIKey: ODVAQIGJSXTYDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 449.55, ALogP 5.27, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: SWFWBELGCQKLLB-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for Adenylyl cyclase activation as % of the maximal stimulation with isoproterenol at 100 nM
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 496.42, ALogP 3.76, HBA 6, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cn1
InChIKey: MMTSAMHMDBSVAB-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 521.44, ALogP 2.8, HBA 7, HBD 4, PSA 126.57, QED 0.29
Compound (SMILES): O=C(CCCC(=O)Oc1ccc(/C=C/[N+](=O)[O-])cc1)Oc1ccccc1
InChIKey: IGPDFKAYOQKITQ-BUHFOSPRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of HER-2 expressed in NIH3T3 cell lines
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.35, ALogP 3.62, HBA 6, HBD 0, PSA 95.74, QED 0.31
Compound (SMILES): Cc1cccc2c1C(O)=C1C(=O)C3C(O)=C(C(=O)NCN4CCN(C(=N)N=C(N)N)CC4)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2(C)O
InChIKey: DATNVOFYDOSSRI-QDEQFAGTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 608.7, ALogP -0.47, HBA 9, HBD 7, PSA 221.9, QED 0.13
Compound (SMILES): CCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(C)(C)C)c1C
InChIKey: DOYZAIRDDZPMQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.41, ALogP 3.79, HBA 4, HBD 1, PSA 68.39, QED 0.84
Compound (SMILES): CCCOC(=O)c1[nH]c(C=O)c(C(=O)OC(C)(C)C)c1C
InChIKey: YNBNOOKOQSQIRG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.34, ALogP 2.66, HBA 5, HBD 1, PSA 85.46, QED 0.67
Compound (SMILES): FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1
InChIKey: ROFCSBBSQIIZMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.53, ALogP 4.31, HBA 5, HBD 1, PSA 58.97, QED 0.45
Compound (SMILES): FC(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1
InChIKey: MNQUDTHIXVJDIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 417.53, ALogP 4.58, HBA 4, HBD 1, PSA 49.74, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3CC=C(C)C)c2cccc(OC)c2)cc1
InChIKey: GJXRNZBLMAGVNN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 444.62, ALogP 5.84, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cn1
InChIKey: UCXSLZGOQTZJCK-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for Adenylyl cyclase activation as % of the maximal stimulation with isoproterenol at 100 nM
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 476.99, ALogP 2.69, HBA 7, HBD 4, PSA 126.57, QED 0.31
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)/C=C\c2ccc(O)c(O)c2)(C(=O)O)CC1O
InChIKey: IYXQRCXQQWUFQV-VHOZIDCHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cn1
InChIKey: UMRMQEWJURCGSN-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for Adenylyl cyclase activation as % of the maximal stimulation with isoproterenol at 100 nM
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 460.53, ALogP 2.18, HBA 7, HBD 4, PSA 126.57, QED 0.32
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3C)c2cccc(OC)c2)cc1
InChIKey: ABBSYOBLSNKXQO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 418.58, ALogP 5.24, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3C)c2ccc(O)cc2)cc1
InChIKey: IHGJYBHYZNYXJH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 404.55, ALogP 4.93, HBA 3, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3cnc4ccccc4c3)cc2)cn1
InChIKey: XVHHXHFRYXZSGS-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 493.59, ALogP 2.58, HBA 8, HBD 4, PSA 139.46, QED 0.23
Compound (SMILES): OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DLRVVLDZNNYCBX-RTPHMHGBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): Nc1ccc(OC[C@@H](O)CNCCc2ccc(NS(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: XIEQQRICTMMFEK-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Evaluated for its agonist activity against human Beta-3 adrenergic receptor
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 442.54, ALogP 2.04, HBA 7, HBD 4, PSA 126.57, QED 0.33
Compound (SMILES): O=C(O)CN1CCc2cc(OCCCCC3CCNCC3)ccc2C1=O
InChIKey: HPUSEBGEIYOPDD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 360.45, ALogP 2.32, HBA 4, HBD 2, PSA 78.87, QED 0.7
Compound (SMILES): O=C(O)CN1CCc2cc(OCCCC3CCNCC3)ccc2C1=O
InChIKey: DMGYSHTZCCWVML-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to reduce binding of fibrinogen to purified Fibrinogen Receptor by 50% using ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.43, ALogP 1.93, HBA 4, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): CC[C@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: NYFSQPDQLFFBRA-WPKBUWHJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity in displacing [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor.
Measurement: Ki = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 323.44, ALogP 2.95, HBA 2, HBD 2, PSA 48.13, QED 0.91
Compound (SMILES): CC[C@@H](C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: NYFSQPDQLFFBRA-RVZJWNSFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity in displacing [3H]8-OH-DPAT from rat hippocampal 5-HT1A receptor.
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.44, ALogP 2.95, HBA 2, HBD 2, PSA 48.13, QED 0.91