lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: QRXBDPYWCAAAAI-WWHASAIZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: OEWLGQKSTDZKFN-WWHASAIZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09811
Assay: Inhibitor constant was measured against Liver phosphorylase a in rat
Measurement: Ki = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 264.26, ALogP -3.84, HBA 7, HBD 6, PSA 131.28, QED 0.27
Compound (SMILES): O=C(NC(=O)c1cccc2ccccc12)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: VEHFJUDJKOIMSO-OWVAZHOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 376.37, ALogP -0.92, HBA 7, HBD 6, PSA 148.35, QED 0.41
Compound (SMILES): O=C(NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-QHCPKHFHSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity at human recombinant adrenergic alpha2B receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(CC)cc3)CC2)cc1)C(=O)O
InChIKey: CRGMTMNRXFVMLF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.55, ALogP 4.45, HBA 4, HBD 1, PSA 59, QED 0.58
Compound (SMILES): CCCc1ccc(C2=CCN(CCOc3ccc(CC(OCC)C(=O)O)cc3)CC2)cc1
InChIKey: HTOLVGPPGULDBD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 437.58, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.51
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cccc(Cl)c3Cl)CC2)cc1)C(=O)O
InChIKey: SSJHLUNKPQNOJW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3Cl)CC2)cc1)C(=O)O
InChIKey: APDFSHNXNLFEDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): OC[C@H]1O[C@]2(ON=C(c3ccc(F)cc3)S2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VTMQYLNAVSIEKQ-HMUNZLOLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b by Dixon plot analysis
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 331.32, ALogP -0.62, HBA 8, HBD 4, PSA 111.74, QED 0.57
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12
InChIKey: OGKYMFFYOWUTKV-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.76, ALogP 1.13, HBA 4, HBD 2, PSA 85.08, QED 0.88
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)N(CCNC(=O)[C@@H](CO)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CC(=O)NCC(=O)O
InChIKey: ZSRYIZPNHZDONT-BEVJZRIFSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by luciferase based assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1000.11
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FLALJSHQEQFXKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439, ALogP 4.59, HBA 4, HBD 1, PSA 44.27, QED 0.65
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cc(Cl)ccc3Cl)CC2)cc1)C(=O)O
InChIKey: REVYCIWOXCOREK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)O
InChIKey: MVHULWQPOJDEDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)O
InChIKey: MVHULWQPOJDEDT-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cc(Cl)cc(Cl)c3)CC2)cc1)C(=O)O
InChIKey: RYFMZOIYIHSKGH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.39, ALogP 5.19, HBA 4, HBD 1, PSA 59, QED 0.52
Compound (SMILES): CCOCc1nnc(-c2ccc(OCC)c(C)c2)n1-c1ccc(OC)nc1
InChIKey: CMWAFGVDYAWHSS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 368.44, ALogP 3.58, HBA 7, HBD 0, PSA 71.29, QED 0.61
Compound (SMILES): CCOc1ccc(-c2nnc(C)n2-c2ccc(OC)nc2)cc1C
InChIKey: PRGZEIMZQNQYBW-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 3.35, HBA 6, HBD 0, PSA 62.06, QED 0.72
Compound (SMILES): CCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1C
InChIKey: HODSROBGYRTOID-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.41, ALogP 3.19, HBA 7, HBD 0, PSA 71.29, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1C(F)(F)F
InChIKey: KWPBSKAFUYISRJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.38, ALogP 3.9, HBA 7, HBD 0, PSA 71.29, QED 0.59
Compound (SMILES): N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FVBQJCJEQPAJFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.99, ALogP 4.16, HBA 5, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]NMS from rat muscarinic M1 receptor expressed in CHO cells after 3 hrs
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: VBYGBDXPFRYDEZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 2.59, HBA 5, HBD 1, PSA 70.57, QED 0.9
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: UTARSHGDECSMJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.98, ALogP 4.28, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: QKEUCDCLCOAHSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(F)ccc43)CC2)CC1
InChIKey: NEAXZQHSZHLDPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at muscarinic M2 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: IVSZXUDAZZHELN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: YCXFJNGLJADSBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ccccn3)CC2)cc1)C(=O)O
InChIKey: FVVMWXJZHGRMHE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.49, ALogP 3.28, HBA 5, HBD 1, PSA 71.89, QED 0.66
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cccs3)CC2)cc1)C(=O)O
InChIKey: ZLTQHVPDFFSZRQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 401.53, ALogP 3.95, HBA 5, HBD 1, PSA 59, QED 0.65
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3cnccn3)CC2)cc1)C(=O)O
InChIKey: QFNOFSYQAZZGQX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.48, ALogP 2.68, HBA 6, HBD 1, PSA 84.78, QED 0.66
Compound (SMILES): CCOC(Cc1ccc(OCCN2CC=C(c3ncccn3)CC2)cc1)C(=O)O
InChIKey: USOMNPQLEODMFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 397.48, ALogP 2.68, HBA 6, HBD 1, PSA 84.78, QED 0.66
Compound (SMILES): CCOC(Cc1ccc(OCCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIKey: HLXCLAAZYBEHKD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 443.97, ALogP 4.93, HBA 4, HBD 1, PSA 59, QED 0.5
Compound (SMILES): CCOc1ccc(-c2nnc(COC)n2-c2ccc(OC)nc2)cc1Cl
InChIKey: ATFKUEIQKWUBJO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 374.83, ALogP 3.54, HBA 7, HBD 0, PSA 71.29, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nnc(Cn3nccn3)n2-c2ccc(OC)nc2)cc1C
InChIKey: FMJAMEXUMLPVCZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 391.44, ALogP 2.68, HBA 9, HBD 0, PSA 92.77, QED 0.48
Compound (SMILES): CCOc1ccc(-c2nnc(COCCOC)n2-c2ccc(OC)nc2)cc1C
InChIKey: WPIWHSNSOLUJGS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.46, ALogP 3.21, HBA 8, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): O=c1cc(Cc2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn12
InChIKey: FJMBSAKPYYSFQQ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 403.79, ALogP 4.95, HBA 3, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): CC(C)n1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: WDOAVCPYTBBYJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 296.69, ALogP 2.81, HBA 4, HBD 1, PSA 68, QED 0.75
Compound (SMILES): CCCCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: YRVVLUIFOUTBGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 310.71, ALogP 3.03, HBA 4, HBD 1, PSA 68, QED 0.81
Compound (SMILES): O=c1o[nH]c2c1c(=O)c1cc(F)c(Cl)cc1n2Cc1ccccc1
InChIKey: JTQIPRFASTWFSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki = 558 nM (pChEMBL 6.25)
Descriptors: MW 344.73, ALogP 3.28, HBA 4, HBD 1, PSA 68, QED 0.61
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: BVXXXRLWEYNAGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: VGVQNTNYOVKGPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cccc(S(N)(=O)=O)c3)cc(=O)oc2c1
InChIKey: OWQJSCXFFPCNIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: GMWCWFZGYRHQSM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 2.43, HBA 8, HBD 0, PSA 68.42, QED 0.49
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: ILMAXPRFLXLJED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.56, ALogP 2.82, HBA 8, HBD 0, PSA 68.42, QED 0.48
Compound (SMILES): O=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AQFHIZYLJBPOKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.48, ALogP 3.05, HBA 7, HBD 0, PSA 59.19, QED 0.52
Compound (SMILES): CCOC(Cc1ccc(OCCCN2CC=C(c3ccc(C(F)(F)F)cc3)CC2)cc1)C(=O)O
InChIKey: OBLLJVOXHWIASZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.52, ALogP 5.3, HBA 4, HBD 1, PSA 59, QED 0.45
Compound (SMILES): CCOC(Cc1ccc(OCCCN2CC=C(c3ccc(Cl)c(Cl)c3)CC2)cc1)C(=O)O
InChIKey: ZBJYTLVBCAOWHI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 478.42, ALogP 5.58, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): CCC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIKey: ZMCMESSSPAZOTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.95, ALogP 5.16, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CC(Cc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: FEDDVMAFQBIHHZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 492.02, ALogP 5.97, HBA 4, HBD 1, PSA 59, QED 0.38
Compound (SMILES): CN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc([S+](C)[O-])cc1
InChIKey: JOQTYFCRRMFQJX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 1.93, HBA 5, HBD 1, PSA 95.69, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C)nn3c(=O)cc(-c4ccccc4)[nH]c23)cc1
InChIKey: DJBYOAASOJYAIY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose-5-phosphate synthase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS3
Assay: Inhibition of Mycobacterium tuberculosis cloned 1-deoxy-D-xylulose-5-phosphate synthase expressed in Escherichia coli
Measurement: IC50 = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 331.38, ALogP 3.67, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: PXKZSZOETXKDIU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified human PASK expressed in insect cells incubated for 10 mins using MBP protein by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 335.79, ALogP 4.32, HBA 3, HBD 1, PSA 50.16, QED 0.59
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(Cc3ccccc3)c21
InChIKey: KZDYODNYDBKAPP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 372.78, ALogP 3.77, HBA 5, HBD 0, PSA 57.14, QED 0.55
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(Cc3cccc(O)c3)c21
InChIKey: GHCJUDZBDUVDGX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 388.78, ALogP 3.48, HBA 6, HBD 1, PSA 77.37, QED 0.58
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(CCOCc3ccccc3)c21
InChIKey: VDJVDNBZUVWWMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 416.84, ALogP 3.94, HBA 6, HBD 0, PSA 66.37, QED 0.45
Compound (SMILES): CCn1c2cc(Cl)c(F)cc2c(=O)c2c(=O)on(CCO)c21
InChIKey: LGMKUVDUTQHORU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 326.71, ALogP 1.71, HBA 6, HBD 1, PSA 77.37, QED 0.79
Compound (SMILES): CCn1c2cc(Cl)c(OC)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: ICKGZXSYHSVKJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 294.69, ALogP 2.12, HBA 5, HBD 1, PSA 77.23, QED 0.79
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(N)(=O)=O)cc(=O)oc2c1
InChIKey: NFLMNEBPJVSVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 535.48, ALogP 1.3, HBA 8, HBD 3, PSA 188.86, QED 0.39
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1
InChIKey: ZFKARVJYVCGJKP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.61, ALogP 4.19, HBA 7, HBD 0, PSA 55.53, QED 0.34
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1
InChIKey: YYNRMEFVRGJRRZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 485.63, ALogP 4.58, HBA 7, HBD 0, PSA 55.53, QED 0.33
Compound (SMILES): O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MKHSUBPUHSIMQZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 495.55, ALogP 4.81, HBA 6, HBD 0, PSA 46.3, QED 0.35
Compound (SMILES): O=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2ncccn2)CC1
InChIKey: OHANAUKADHVNOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.46, ALogP 0.82, HBA 9, HBD 0, PSA 84.97, QED 0.56
Compound (SMILES): CC(C)(Oc1ccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)cc1)C(=O)O
InChIKey: NPVZXFMOPRESBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 22830 nM (pChEMBL 4.639999866485596)
Descriptors: MW 415.92, ALogP 4.75, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): CC(C)(Oc1cccc(OCCN2CC=C(c3ccc(Cl)cc3)CC2)c1)C(=O)O
InChIKey: WVOMNOYIQFGZFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in african green monkey CV-1 co-transfected with GAL4 by by dual-glo luciferase reporter gene assay
Measurement: EC50 = 18760 nM (pChEMBL 4.730000019073486)
Descriptors: MW 415.92, ALogP 4.75, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)nc1
InChIKey: RYCUBTFYRLAMFA-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(-c2csc(Nc3cccnc3)n2)nc1
InChIKey: FZCUWQXYKMJMIR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CNS(=O)(=O)c1ccc(Oc2ccc([S+](C)[O-])cc2)c(CN(C)C)c1
InChIKey: ROTSFLNCGRVNJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 382.51, ALogP 2.19, HBA 5, HBD 1, PSA 81.7, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(F)cc4)c3[nH]2)cc1
InChIKey: GNPOOWLKRVOXNU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of purified full-length human PASK expressed in insect cells using MBP protein substrate incubated for 10 mins before ATP addition and measured after 1 hr by kinase-Glo luminescent kinase assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 3.81, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CC1=C(SCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: YQPMAEULEMJCMG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 276.31, ALogP 2.55, HBA 4, HBD 1, PSA 71.44, QED 0.91
Compound (SMILES): CC[NH+](CC)CC.Cc1cc2c(c(=O)o1)C(/C=C/C=C1\O[B-](F)(F)Oc3cc(C)oc(=O)c31)=[O+][B-](F)(F)O2
InChIKey: QYSWUTHNIXGXTD-ULGYHFFCSA-O
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 440.88
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(N(C)C)cc1)=[O+][B-](F)(F)O2
InChIKey: YMILSBFGDQXRSH-RMKNXTFCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.13
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)cc1)=[O+][B-](F)(F)O2
InChIKey: GNGGNIBVBQPZGF-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.95
Compound (SMILES): Cc1cc(O)c(C(=O)/C=C/c2ccc(Br)cc2)c(=O)o1
InChIKey: HEVVWTXGHMEBER-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.15, ALogP 3.31, HBA 4, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(F)cc1)=[O+][B-](F)(F)O2
InChIKey: HAPQNLDLFPOYRH-QPJJXVBHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.05
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1
InChIKey: HQKLBPYALIMCPG-GGWOSOGESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.32, ALogP 3.11, HBA 5, HBD 1, PSA 76.74, QED 0.52
Compound (SMILES): CN(C)c1ccc(/C=C/C2=[O+][B-](F)(F)Oc3cc(/C=C/c4ccc(N(C)C)cc4)oc(=O)c32)cc1
InChIKey: JRENUIFCFISKCR-KAVGSWPWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.3
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2c(O)cc(/C=C/c3ccc(N(C)C)cc3)oc2=O)cc1
InChIKey: VBQIGZXKOUQUAG-KAVGSWPWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.5, ALogP 4.54, HBA 6, HBD 1, PSA 73.99, QED 0.44
Compound (SMILES): COc1ccc(/C=C/C2=[O+][B-](F)(F)Oc3cc(/C=C/c4ccc(N(C)C)cc4)oc(=O)c32)cc1
InChIKey: MIBCJWIBENVZMX-VOMDNODZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.26
Compound (SMILES): O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2ncccn2)CC1
InChIKey: VTMUIAZGURXLKY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 2.58, HBA 8, HBD 0, PSA 72.08, QED 0.42
Compound (SMILES): O=c1ccc(-n2ccnc2)nn1CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIKey: XXTVGXWXLWZKLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.52, ALogP 1.8, HBA 9, HBD 0, PSA 77.65, QED 0.52
Compound (SMILES): O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2ccc3c(c2)OCCO3)CC1
InChIKey: UAXRSLBOYVFMKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 485.59, ALogP 3.56, HBA 8, HBD 0, PSA 64.76, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCCn2nc(-n3ccnc3)ccc2=O)CC1
InChIKey: HTJLSQXHFGHFGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from SERT in human platelet membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 1.57, HBA 8, HBD 0, PSA 85.49, QED 0.57
Compound (SMILES): CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@@H]1CNCCO1
InChIKey: RVASAZVCHKJYMY-OALUTQOASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from rat brain DAT
Measurement: Ki = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 439.29, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)nc1
InChIKey: IBMVKBJATBMJLP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1cc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)ccc1[S+](C)[O-]
InChIKey: GUEUKMXCMIUBEX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at human dopamine transporter expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.51, ALogP 2.23, HBA 5, HBD 1, PSA 95.69, QED 0.77
Compound (SMILES): Oc1ccc(CCc2ccc(O)cc2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIKey: QKHHOTYFRWNZNT-LULLPPNCSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of Tyrosinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.38, ALogP 0.41, HBA 8, HBD 6, PSA 139.84, QED 0.44
Compound (SMILES): Oc1ccc(CCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2O)c(O)c1
InChIKey: DHNFDTBTJFVKKB-HCXYKTFWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of Tyrosinase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 378.38, ALogP 0.41, HBA 8, HBD 6, PSA 139.84, QED 0.44
Compound (SMILES): Oc1ccc(CCc2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(O)c1
InChIKey: VKPLFXIZRJUMEW-IPEFDXMUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of Tyrosinase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 510.49, ALogP -1.48, HBA 12, HBD 8, PSA 198.76, QED 0.22
Compound (SMILES): CC1=C(SCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: XATVOMBATOYURF-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(O)cc(/C=C/c3ccc(N(C)C)cc3)oc2=O)cc1
InChIKey: AGNZQYJMKVYRGE-VOMDNODZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 4.49, HBA 6, HBD 1, PSA 79.98, QED 0.45
Compound (SMILES): COc1ccc(Br)cc1/C=C/C1=[O+][B-](F)(F)Oc2cc(/C=C/c3ccc(N(C)C)cc3)oc(=O)c21
InChIKey: LIFAYBWLALOMBS-GNXRPPCSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.16
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)c1c(O)cc(/C=C/c2ccc(N(C)C)cc2)oc1=O
InChIKey: AHGYLHPHMRGXIH-GNXRPPCSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.36, ALogP 5.25, HBA 6, HBD 1, PSA 79.98, QED 0.36
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)c(C3CC3)cc3cc(O)ccc23)cc1
InChIKey: WLCNMXHJDTTWKE-OVCLIPMQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.48, ALogP 6.98, HBA 3, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): CCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: VQVMRAKFGMGHHR-SFQUDFHCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.52, ALogP 7.45, HBA 3, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): CC(C)Cc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: MMFRVJDOHBKSPA-XNTDXEJSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 438.52, ALogP 7.3, HBA 3, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): CCCCCc1cc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: AUURCJRXNDZHEQ-QGOAFFKASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from full length biotinylated human ERbeta by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.55, ALogP 7.84, HBA 3, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): COc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O
InChIKey: KKJKFIXAOCPHCK-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.45, ALogP 3.45, HBA 6, HBD 3, PSA 100.91, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)cc1C(=O)O
InChIKey: CFZYEDWPJIKRMN-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 435.48, ALogP 3.4, HBA 6, HBD 4, PSA 120.78, QED 0.36
Compound (SMILES): C[C@H](Cc1cccc(Oc2cccc(C(=O)O)c2)c1)NC[C@H](O)c1cccc(Cl)c1
InChIKey: SDXNMKXISDPYTA-MWTRTKDXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 425.91, ALogP 5.08, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): CCN(CC(=O)N(C)Cc1ccc(C2=NCCN2)cc1)C(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: IVAABIRXQVPZLC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 508.63, ALogP 3.56, HBA 6, HBD 1, PSA 82.83, QED 0.37
Compound (SMILES): O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc(C2=NCCN2)nc1
InChIKey: DNIPCQILANYFNK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97583
Assay: Antagonist activity at rat bradykinin B1 receptor
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 467.53, ALogP 2.59, HBA 7, HBD 3, PSA 113.3, QED 0.37
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence technique in presence of NADP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@H]3C[C@@H]4CC[C@]3(C)C4(C)C)cc1OC2(C)C
InChIKey: MMLKSIKVJTUKCI-QNXUMSQRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membrane
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 380.57, ALogP 6.93, HBA 2, HBD 1, PSA 29.46, QED 0.54
Compound (SMILES): COC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: OOKIJVLUCWYHJJ-RSUWNVLCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 545.72, ALogP 1.49, HBA 10, HBD 3, PSA 131.62, QED 0.25
Compound (SMILES): CONC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XBEYTDKCEMOOOY-PFHKOEEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 560.74, ALogP 0.99, HBA 10, HBD 4, PSA 143.65, QED 0.2
Compound (SMILES): CON(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: PWQJUKHXFSFTDU-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 574.76, ALogP 1.34, HBA 10, HBD 3, PSA 134.86, QED 0.23
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: COPZNAKEDRBOSH-DYRGRVSNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.34, ALogP 2.59, HBA 9, HBD 3, PSA 122.39, QED 0.37
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cc(Cl)ccc4OC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: OHILWTLVFBEXEL-DHTGQPOCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 508.36, ALogP 2.6, HBA 10, HBD 3, PSA 131.62, QED 0.33
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(SC)nc31)[C@H](O)[C@@H]2O
InChIKey: MDEWERGSQOMPDJ-UOCLLMPSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 489.99, ALogP 2.66, HBA 10, HBD 3, PSA 122.39, QED 0.26
Compound (SMILES): COc1ccc(OC)c(CNc2nc(Cl)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
InChIKey: YQPCMZCRQXUVAU-GHVWTTSJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 431.88, ALogP 2.02, HBA 9, HBD 3, PSA 114.55, QED 0.51
Compound (SMILES): COc1ccc(O)c(CNc2nc(Cl)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)c1
InChIKey: DVJBTFRGRNLCBG-WUFOEMFESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 417.85, ALogP 1.72, HBA 9, HBD 4, PSA 125.55, QED 0.46
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@H]3C[C@@H]3c3ccccc3)nc(Cl)nc21
InChIKey: ZGLFUGCOCLZCQG-XWAOVWAASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.87, ALogP 2.36, HBA 7, HBD 3, PSA 96.09, QED 0.58