lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(CC1CCCCC1)CC2
InChIKey: MNLXGBVUKOEYDJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 380.47, ALogP 4.18, HBA 5, HBD 1, PSA 53.66, QED 0.74
Compound (SMILES): Cc1ccsc1-c1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)o1
InChIKey: AKNHUVAHJSOISW-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 566.68, ALogP 6.98, HBA 7, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CN[C@@H]1C2
InChIKey: BQCQFRLCYCZHOD-FSDSQADBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Evaluated for inhibition of binding of [3H]pirenzepine to homogenized rat cerebral cortex membranes
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 155.2, ALogP 0.16, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): CCN1CCc2nc(N)oc2CC1
InChIKey: ZNXAJGZPUQOEDZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 181.24, ALogP 0.68, HBA 4, HBD 1, PSA 55.29, QED 0.69
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)c(CO)c1
InChIKey: UHYRKCYAIABMIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human Prostaglandin G/H synthase 2 expressed in sf-9 cells infected with baculovirus
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 427.4, ALogP 2.71, HBA 6, HBD 2, PSA 107.44, QED 0.65
Compound (SMILES): COC(=O)CC[C@H]1C(=O)N(CC(=O)O)CCN1C(=O)CNC(=O)c1ccc(CCN)cc1
InChIKey: SHWNHVGERLWSSM-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 448.48, ALogP -1.01, HBA 7, HBD 3, PSA 159.34, QED 0.38
Compound (SMILES): Cc1sc(N(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: IUIWPNTXSMRRPX-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 529.66, ALogP 5.48, HBA 7, HBD 2, PSA 91.76, QED 0.23
Compound (SMILES): COC(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
InChIKey: UBTJHPBPCAODLM-XLTVJXRZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.58, ALogP 5.79, HBA 5, HBD 2, PSA 84.86, QED 0.24
Compound (SMILES): Cc1ccc(=O)n(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: HMEJFULZHZIJTL-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 497.55, ALogP 3.97, HBA 7, HBD 2, PSA 110.52, QED 0.3
Compound (SMILES): NC(=O)N(O)C1COc2ccc3ccccc3c21
InChIKey: VXAMNSXEWXFJSU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.25, ALogP 2.04, HBA 3, HBD 2, PSA 75.79, QED 0.6
Compound (SMILES): Cc1c2n(c3ccc(Oc4ccccc4)cc13)CCC2N(O)C(N)=O
InChIKey: JEAYXPUXRGEAHW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 337.38, ALogP 3.96, HBA 4, HBD 2, PSA 80.72, QED 0.56
Compound (SMILES): Cc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BONFKPKTJNBVIB-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 670.83, ALogP 6.47, HBA 9, HBD 2, PSA 121.3, QED 0.16
Compound (SMILES): Cc1sc(N2CCN(C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: BCIXVEZFKFKQET-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 584.74, ALogP 5.16, HBA 8, HBD 2, PSA 95, QED 0.22
Compound (SMILES): Cc1sc(N2CCNCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: XZIMKCMTLPLEJK-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 570.72, ALogP 4.82, HBA 8, HBD 3, PSA 103.79, QED 0.21
Compound (SMILES): COC(=O)C1CC2CNC1C2
InChIKey: BQCQFRLCYCZHOD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Evaluated for inhibition of binding of [3H]pirenzepine to homogenized rat cerebral cortex membranes
Measurement: IC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 155.2, ALogP 0.16, HBA 3, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCc2cccc(-n3cccn3)n2)CC1
InChIKey: WOSPDFUKZHEFPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 458.39, ALogP 4.26, HBA 5, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): CN(C)CCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIKey: RLRVAHVRDIDRIV-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.5, ALogP -0.49, HBA 6, HBD 3, PSA 147.56, QED 0.4
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)nc2nc(C)cn12
InChIKey: SRUOLADFFUHQTN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CHA from Adenosine A1 receptor in bovine cortical membranes.
Measurement: Ki = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 267.29, ALogP 2.06, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)O)CC[C@@H](C)N1C(=O)Cc1ccc2ccccc2c1
InChIKey: VJTOLFRXBFXPAT-OBVGZQLQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 550.7, ALogP 6.1, HBA 3, HBD 1, PSA 77.92, QED 0.29
Compound (SMILES): CC(C)C[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(N)=O)CC[C@@H](C)N1C(=O)Cc1ccc2ncccc2c1
InChIKey: MRALGEXHJHNARS-VBDKILDKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 550.7, ALogP 4.89, HBA 4, HBD 1, PSA 96.6, QED 0.34
Compound (SMILES): COC(=O)[C@H](Cc1ccc2ccccc2c1)N1CC[C@@H](C)N(C(=O)Cc2ccc3ncccc3c2)[C@@H](CC(C)C)C1=O
InChIKey: DWKWIQJEGVCEIW-OBVGZQLQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1/ICAM-1 interaction in ELISA
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 565.71, ALogP 5.58, HBA 5, HBD 0, PSA 79.81, QED 0.26
Compound (SMILES): NCCc1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CCC(=O)O)cc1
InChIKey: PRGNMVXEVVAUOE-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Concentration required to inhibit adenosine diphosphate (ADP) induced aggregation of human platelets by 50% in vitro.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.45, ALogP -1.09, HBA 6, HBD 4, PSA 170.34, QED 0.36
Compound (SMILES): Cc1cccc(CCCOCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: RLFMWWDWBJFDKT-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 538.64, ALogP 5.76, HBA 6, HBD 2, PSA 97.75, QED 0.15
Compound (SMILES): COc1ccccc1C(=O)N1CCC[C@H]1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: JYRPCNFEKXFZIP-HVNZXBJASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 578.67, ALogP 5.72, HBA 6, HBD 2, PSA 105.17, QED 0.21
Compound (SMILES): CC(C)(CN1CCN(c2ncccn2)CC1)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: GCKZBUSGSIWSQO-NWKQVAMWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 397.57, ALogP 2.71, HBA 5, HBD 1, PSA 61.36, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)c2scc(S(C)(=O)=O)c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: VSNGAWQSZPNZQT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 483.4, ALogP 5.27, HBA 5, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): CCCCCC12CCC(CC1)C(c1cc(=O)c3cc(OS(N)(=O)=O)ccc3o1)C2
InChIKey: ALTMPIJEWHSPFQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.54, ALogP 4.62, HBA 5, HBD 1, PSA 99.6, QED 0.66
Compound (SMILES): CN(C)C1CCc2cccc(O)c2C1
InChIKey: KTJZAXFDNXGQDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 191.27, ALogP 1.81, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)OC1CCC(OC(=O)/C=C\c2ccc(O)c(O)c2)CC1
InChIKey: VOAUUKZREABUKK-LPPGRIHKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 440.45, ALogP 3.63, HBA 8, HBD 4, PSA 133.52, QED 0.3
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN(CC3CCCCCCC3)C[C@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-LEWJYISDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity towards Nociceptin/orphanin FQ (N/OFQ) receptor from recombinant HEK293 cell membranes was determined using binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): O=C(NCC#CCNCc1cccc(-n2cccn2)n1)c1ccc(Cl)c(Cl)c1
InChIKey: FOUXSWVXYZHSBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 414.3, ALogP 3.1, HBA 5, HBD 2, PSA 71.84, QED 0.48
Compound (SMILES): CN(CCCCNCc1cccc(-n2cccn2)n1)C(=O)c1ccccc1
InChIKey: IBERUOXZMOJOFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.47, ALogP 2.91, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCc2ccncc2)CC1
InChIKey: KGZFQVVUVJRTRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 392.33, ALogP 4.07, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCc2ccccn2)CC1
InChIKey: CAKRMODHVGKKRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.33, ALogP 4.07, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): Clc1cc(Cl)c2c(c1Cl)CNCC2
InChIKey: CGACUXXOEAXGQS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Dissociation constant(Ki) of compound was determined to measure PNMT-inhibitory potency
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 236.53, ALogP 3.29, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: WBGXKEVRNQTTMO-XNTDXEJSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.5, ALogP 4.03, HBA 4, HBD 3, PSA 101.29, QED 0.42
Compound (SMILES): CCn1c(=O)n([C@H]2CCN(CC3CCCCCCC3)C[C@@H]2CO)c2ccccc21
InChIKey: MBGVUMXBUGIIBQ-RTWAWAEBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor like 1 by displacing radioligand [125I]Tyr14-nociceptin
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 399.58, ALogP 4.04, HBA 5, HBD 1, PSA 50.4, QED 0.83
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2cccc(Br)c2)cc1)C(=O)O
InChIKey: OVSZSLLPPIHXOS-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 544.45, ALogP 6.41, HBA 4, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): CC(C)c1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: GFHIYBVKWGIEDC-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 493.6, ALogP 6.73, HBA 4, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): CN(C)c1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIKey: VNLOLGBBFUHTBM-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 508.62, ALogP 5.71, HBA 5, HBD 2, PSA 78.87, QED 0.24
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: VZQRFGZHAASEKW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.99, ALogP 6.3, HBA 4, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): Cc1cccc(C(=O)NCCCCNCc2cccc(-n3cccn3)n2)c1
InChIKey: LFGAIFMFBGMNCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.47, ALogP 2.88, HBA 5, HBD 2, PSA 71.84, QED 0.57
Compound (SMILES): Fc1ccc(C(CCCNCc2cccc(-n3cccn3)n2)c2ccc(F)cc2)cc1
InChIKey: DGOXEPJQFSTIMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.49, ALogP 5.25, HBA 4, HBD 1, PSA 42.74, QED 0.38
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCCc2cccnc2)CC1
InChIKey: RIRZGPZJLGTTBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 392.33, ALogP 4.07, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)CP(=O)(O)O
InChIKey: IZIVKIRABKNNOP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 315.26, ALogP 0.61, HBA 3, HBD 4, PSA 123.93, QED 0.52
Compound (SMILES): CC(N)Cc1cccc(Cl)c1
InChIKey: ORWQJKNRYUIFJU-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: In vitro inhibitory potency was measured against phenylethanolamine N-methyl-transferase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 169.65, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): Clc1c(Cl)c(Cl)c2c(c1Cl)CCNC2
InChIKey: BUKGFYLSZBAHLX-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Dissociation constant(Ki) of compound was determined to measure Phenylethanolamine N-methyl-transferase inhibitory potency
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 270.97, ALogP 3.95, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): Clc1cc2c(c(Cl)c1Cl)CNCC2
InChIKey: DYLOZSJRCGMHPX-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Dissociation constant(Ki) of compound was determined to measure Phenylethanolamine N-methyl-transferase inhibitory potency
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 236.53, ALogP 3.29, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(F)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: FPBPCDLZUPUNFJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 459.33, ALogP 6.85, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: WWQHAWQGPLJNQO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 441.34, ALogP 6.71, HBA 3, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): NS(=O)(=O)Oc1ccc2oc(C34CC5CC(CC(C5)C3)C4)cc(=O)c2c1
InChIKey: JREFEGGQRUQPSO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 375.45, ALogP 2.84, HBA 5, HBD 1, PSA 99.6, QED 0.89
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCc2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: NDFUQIJCBHKFET-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 485.97, ALogP 6.26, HBA 4, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): COc1ccc(COc2cccc3c2CCCC3N(O)C(N)=O)cc1
InChIKey: GRBIPAVRSUTUNB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 342.4, ALogP 3.42, HBA 4, HBD 2, PSA 85.02, QED 0.64
Compound (SMILES): CCn1c(=O)n(C2CCN(CC3CCCCCCC3)CC2)c2ccccc21
InChIKey: KCQGDRBBVRBNEE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of [125I]Tyr14-nociceptin binding to human Opioid receptor like 1 (opioid receptor like 1) in CHO cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 369.55, ALogP 4.82, HBA 4, HBD 0, PSA 30.17, QED 0.77
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2cccc(F)c2)cc1)C(=O)O
InChIKey: HBQGDOHABDMEFU-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 483.54, ALogP 5.79, HBA 4, HBD 2, PSA 75.63, QED 0.26
Compound (SMILES): O=C1N(Cc2ccccc2)C[C@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: GPADBRIUIALHNW-RPWUZVMVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibitory activity against HIV-protease
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.5, ALogP 4.1, HBA 2, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C1[C@@H](Cc2ccccc2)C[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
InChIKey: KNIMVRKAZMLCST-ISJGIBHGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for the inhibitory activity against HIV-protease
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 385.51, ALogP 4.25, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): N=C(N)NCc1ccccc1-c1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)s1.O=C(O)C(F)(F)F
InChIKey: FRJYDNULLGUVOY-LMOVPXPDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 501.59, ALogP 1.56, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(-c3cccc(CN=C(N)N)c3)s2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F
InChIKey: BQIFDLJYGGLCNX-FYZYNONXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.67, ALogP 2.28, HBA 6, HBD 5, PSA 176.97, QED 0.19
Compound (SMILES): N=C(N)Nc1ccccc1-c1ccc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)s1.O=C(O)C(F)(F)F
InChIKey: XETFCIJVSIXXBX-NTISSMGPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to K562 cells expressing integrin alphaV-beta3
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 487.56, ALogP 1.88, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CCc1ccc2c(c1)cc1n2CCC1N(O)C(N)=O
InChIKey: PYGZFJMMSNFLMZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 259.31, ALogP 2.42, HBA 3, HBD 2, PSA 71.49, QED 0.64
Compound (SMILES): NC(=O)N(O)C1CCn2c1cc1cc(Cl)ccc12
InChIKey: XQLXJCWYHPATMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 265.7, ALogP 2.51, HBA 3, HBD 2, PSA 71.49, QED 0.61
Compound (SMILES): NC(=O)N(O)C1CCCc2cc(-c3ccccc3)ccc21
InChIKey: MIKGWGZEJCXYMY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.34, ALogP 3.5, HBA 2, HBD 2, PSA 66.56, QED 0.65
Compound (SMILES): CC(C)CC(NC(=O)C(Cc1ccc(N=C=S)cc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(O)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)O
InChIKey: NVLNSROOAIJTHH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity against Opioid receptor delta 1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 792.96, ALogP 4.32, HBA 9, HBD 6, PSA 189.53, QED 0.05
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NC[C@@H](O)[C@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: XZYSPYVNXHJCFN-QVQHGWELSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 967.23, ALogP 1.65, HBA 12, HBD 10, PSA 239.12, QED 0.06
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
InChIKey: CUJUUWXZAQHCNC-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 364.57, ALogP 5.5, HBA 3, HBD 2, PSA 49.69, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1sc2ccccc2c1Cl
InChIKey: BPVWZPRUIFGZGN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 475.78, ALogP 7.37, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(OCc1ccccc1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: UGTWYGSNMUJMKL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.43, ALogP 3.94, HBA 6, HBD 1, PSA 79.96, QED 0.55
Compound (SMILES): CCCOc1ccc(S(N)(=O)=O)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccc(F)cc1
InChIKey: XWUDRYGXRLKKQT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 507.55, ALogP 3.98, HBA 8, HBD 2, PSA 133.22, QED 0.34
Compound (SMILES): Oc1ccccc1/C=C/CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: MHVVFWWUGMEQPT-OQLLNIDSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): Oc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LCGMVNDXDILPJF-HWKANZROSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): NC(=O)N(O)C1CCCc2ccc(OCc3ccccc3)cc21
InChIKey: LNVVVRMZIXMLOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.41, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cn2)c1
InChIKey: WQKMHPRAHCQDBZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 456.35, ALogP 6.42, HBA 4, HBD 2, PSA 71.09, QED 0.37
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: KARKKKSOIYWEQV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: The compound was tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor gamma
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 611.7, ALogP 7.35, HBA 7, HBD 2, PSA 104.9, QED 0.13
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(OCc3ccccc3)cc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: RRERCQYOUJYEPT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 641.72, ALogP 7.26, HBA 8, HBD 2, PSA 114.13, QED 0.11
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccc(F)cc1
InChIKey: PMFZEMKJKBYRAG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 604.71, ALogP 4.65, HBA 9, HBD 1, PSA 113.68, QED 0.26
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1cccc(OC)c1
InChIKey: MPCOPZZTNXFDBT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 616.74, ALogP 4.52, HBA 10, HBD 1, PSA 122.91, QED 0.24
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)C2CCCC2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZRLJPCMXZJHLDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 527.62, ALogP 5.82, HBA 7, HBD 2, PSA 104.9, QED 0.22
Compound (SMILES): NC(=O)N(O)C1CCCc2c(OCc3ccccc3)cccc21
InChIKey: BDHUOQDXDBBOCW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against rat 5-lipoxygenase by using continuous oxygen consumption assay.
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 312.37, ALogP 3.41, HBA 3, HBD 2, PSA 75.79, QED 0.67
Compound (SMILES): C/C(=C\C(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C
InChIKey: GQPGTQPICSXROA-GGKHHMRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: In vitro anticholinesterase activity was determined against acetylcholinesterase from Torpedo californica
Measurement: IC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.76, ALogP 6.68, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C)ccc2NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: MFUZCXUEYBFBMH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant against human factor Xa
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.95, ALogP 6.68, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C(C)=O)CC[C@@H]32)C1
InChIKey: WRFQFEGHCJALCO-MENSBAHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro anticholinesterase activity against butyrylcholinesterase from torpedo californica
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 388.64, ALogP 5.1, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C(NCCN1CCN(c2cccc(Cl)c2)CC1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: YNPAKXJCEFCUJW-NWKQVAMWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 417, ALogP 3.73, HBA 3, HBD 2, PSA 47.61, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2CCCc1ccccc1
InChIKey: MLAIEZKYCSMJFC-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of human rhinovirus 3C protease
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 308.34, ALogP 1.95, HBA 3, HBD 1, PSA 80.47, QED 0.86
Compound (SMILES): Clc1cccc(Cl)c1CC1=NCCN1
InChIKey: VEBNJXMZJFTNSZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Displacement of (S)-4-(2,4-difluorophenyl-3-tritio) -4,5-dihydro-2-oxazolamine from human TAAR1 receptor expressed in HEK293 cells after 90 mins by beta counting analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.11, ALogP 2.54, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCC2COCCOCCOCCO2)cc1)C(=O)O
InChIKey: FEOFTJHNUUQCMZ-BTMGADRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Compound was tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor gamma; IA = Inactive
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 549.62, ALogP 3.85, HBA 8, HBD 2, PSA 112.55, QED 0.36
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NC[C@H](O)[C@@H](O)CNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: XZYSPYVNXHJCFN-XWNSQWJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 967.23, ALogP 1.65, HBA 12, HBD 10, PSA 239.12, QED 0.06
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCC(CO)NC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCC)SC2(C)C)C(C)(C)S1
InChIKey: XMTKYKMCCNKCET-VWHSPGQCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested in vitro for its inhibitory activity against HIV-1 Proteinase activity
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 827.09, ALogP 0.32, HBA 11, HBD 9, PSA 218.89, QED 0.09
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2C(F)(F)F)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: ZLMRNIWEJLTCNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 603.6, ALogP 6.7, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: NHZCNROYZWMHDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 603.6, ALogP 6.7, HBA 7, HBD 2, PSA 104.9, QED 0.15
Compound (SMILES): COc1ccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)cc1
InChIKey: PELMIODEAIEBCM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 565.63, ALogP 5.69, HBA 8, HBD 2, PSA 114.13, QED 0.17
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1
InChIKey: BPRSEMNWYSSWPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 590.63, ALogP 6.31, HBA 7, HBD 3, PSA 138.96, QED 0.13
Compound (SMILES): O=C(NCCN1CCN(c2ncccn2)CC1)NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: FFAYIKMJZHQVBI-IVRKQUHDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Antagonist activity against rat hippocampal tissue 5-hydroxytryptamine 1A receptor
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.53, ALogP 1.87, HBA 5, HBD 2, PSA 73.39, QED 0.81
Compound (SMILES): N#Cc1cccc(CNCC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1
InChIKey: WAGCNYIXYUHRCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.31, ALogP 3.9, HBA 4, HBD 1, PSA 69.02, QED 0.82
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(SCl)cc2)cc1)C(=O)O
InChIKey: WNRROSMWZRSPJW-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 548.06, ALogP 6.73, HBA 6, HBD 2, PSA 84.86, QED 0.14
Compound (SMILES): COc1c(Br)cccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: DCPHWPLBZKNAHS-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 560.44, ALogP 6.38, HBA 5, HBD 2, PSA 84.86, QED 0.21
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@H]1CS
InChIKey: MCEAHFJYQBFRCJ-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory concentration required to inhibit neutral endopeptidase (NEP)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 307.42, ALogP 2.07, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2ccccc2C[C@@H]1CS
InChIKey: SZYXPUAQRACFJD-CABCVRRESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CCC(=O)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: DVNQGDSJUVPOBU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 1
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 340.36, ALogP 2.54, HBA 5, HBD 1, PSA 70.73, QED 0.78
Compound (SMILES): CC(=O)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: VBAMHCURABVZMJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Effective concentration against gamma-aminobutyric acid (GABA) A receptor, alpha 3
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 326.33, ALogP 2.15, HBA 5, HBD 1, PSA 70.73, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)CC(O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-XTGNIGPSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1 IN) in the disintegration assay.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): O=C(NCc1ccccc1Cl)C(=O)c1c[nH]c2ccccc12
InChIKey: IIOHXNRYFRSQCK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.76, ALogP 3.32, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(N3CCCC3)n2)CC1
InChIKey: OYXGDZSTYVPCRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 447.41, ALogP 4.63, HBA 4, HBD 1, PSA 48.47, QED 0.7
Compound (SMILES): Oc1ccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CMZNUXVOUGBEOW-BQYQJAHWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): COc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: KTYYNPXOHIIOHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): COc1ccccc1CCCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIKey: RSSFEFAHSOYPIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): CCCOc1ccc(C(=O)N2CCN(CC)CC2)cc1-c1nc(O)c2cc3c(cc2n1)ncn3Cc1ccc(F)cc1
InChIKey: FGQHYVMYRARACG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 568.65, ALogP 5.11, HBA 8, HBD 1, PSA 96.61, QED 0.28
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@@H]1CS
InChIKey: MCEAHFJYQBFRCJ-KGLIPLIRSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 307.42, ALogP 2.07, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): CN(CCOc1ccc(CC(Nc2cscc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: UCXZPJVOWPMUFS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 541.63, ALogP 5.74, HBA 8, HBD 2, PSA 104.9, QED 0.19
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2ccccc2C[C@H]1CS
InChIKey: SZYXPUAQRACFJD-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ISTLEDHRAMPSGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 359.87, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.65
Compound (SMILES): O[C@H](CCN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: PSBXDOYFPJDNNH-HHHXNRCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in rat.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 430.59, ALogP 4.53, HBA 4, HBD 1, PSA 35.94, QED 0.51
Compound (SMILES): CN(CCOc1ccc(CC(Nc2ccncc2C(=O)c2ccccc2)C(=O)O)cc1)c1nc2ccccc2o1
InChIKey: GIVAHXDXIGPVBU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity against peroxisome proliferator activated receptor gamma (PPAR-gamma)
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 536.59, ALogP 5.08, HBA 8, HBD 2, PSA 117.79, QED 0.21