lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: RGKLBBLQXCRDJL-HKJMSVEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 561.68, ALogP 4.1, HBA 7, HBD 4, PSA 120.36, QED 0.43
Compound (SMILES): COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: UVSWWUWQVAQPJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.52, ALogP 3.5, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: RAKOBFULBHOLNO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 339.44, ALogP 3.35, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): Cc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: WUHIJFJIWDAJOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 308.47, ALogP 3.75, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(Cl)cc(NCc3cccs3)n2)cc1
InChIKey: VJSUVBDXOLXRDV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 379.89, ALogP 3.87, HBA 6, HBD 1, PSA 71.95, QED 0.68
Compound (SMILES): CCSc1cc(NCc2ccccc2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: ZIIIHHMJLGPTGC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.54, ALogP 4.27, HBA 6, HBD 1, PSA 71.95, QED 0.47
Compound (SMILES): CCCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: ORLPULOZISVXAZ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 512.78, ALogP 7.41, HBA 5, HBD 1, PSA 65.37, QED 0.19
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(Cl)cc(NCc3ccccc3)n2)cc1
InChIKey: VHCOHNSSZRPTGB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.87, ALogP 3.81, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): Cc1ccc(CNc2cc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIKey: ILPMHHLUGMLAFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 421.44, ALogP 4.49, HBA 5, HBD 1, PSA 71.95, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: SSMJVIDPXPUXJL-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.73, ALogP 6.63, HBA 5, HBD 1, PSA 65.37, QED 0.24
Compound (SMILES): CCOC(=O)CCCCOc1nsnc1C1=CCCN(C)C1
InChIKey: YLZCXSYWCUFWTG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 325.43, ALogP 2.37, HBA 7, HBD 0, PSA 64.55, QED 0.54
Compound (SMILES): CN1CCC=C(c2nsnc2OCC(=O)O)C1
InChIKey: FPPSEBCEBNGZCG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 255.3, ALogP 0.72, HBA 6, HBD 1, PSA 75.55, QED 0.85
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
InChIKey: YVZGBQZOQTXCAU-LDTOLXSISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.87, ALogP 4.48, HBA 5, HBD 1, PSA 81.79, QED 0.7
Compound (SMILES): Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCCC[C@H]1CO[C@@](C)(C(=O)O)OC1
InChIKey: KAUNZIIPVKQMIZ-LDTOLXSISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.42, ALogP 4.85, HBA 5, HBD 1, PSA 81.79, QED 0.64
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)N(Cc3ccccc3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UGDZQVXRBCKAQS-XRNKBYASSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 566.52, ALogP 7.41, HBA 2, HBD 0, PSA 32.78, QED 0.29
Compound (SMILES): O=C(NCCCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2ccncc2)CC1
InChIKey: KMWQLGXLIWYWKL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.01, ALogP 4.08, HBA 5, HBD 1, PSA 79.37, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: XMXSTOSUSVTYPQ-LZYBPNLTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 85130 nM (pChEMBL 4.070000171661377)
Descriptors: MW 320.33, ALogP 1.49, HBA 5, HBD 3, PSA 130.05, QED 0.73
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cnccn1
InChIKey: ZDEJZKULWCZIHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.35, ALogP 0.78, HBA 7, HBD 2, PSA 110, QED 0.66
Compound (SMILES): CN(C)CCCn1c(COc2ccccc2)nc2ccccc21
InChIKey: GCXYBXPYDRVPBJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha-7 nAChR expressed in GH4C1-F7 cells assessed as effect on calcium influx by FLIPR
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 309.41, ALogP 3.57, HBA 4, HBD 0, PSA 30.29, QED 0.67
Compound (SMILES): CN(C)CCCn1c(Cc2ccc(Br)cc2)nc2ccccc21
InChIKey: WNONMKHHEOLVQW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha-7 nAChR expressed in GH4C1-F7 cells assessed as effect on calcium influx by FLIPR
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.31, ALogP 4.34, HBA 3, HBD 0, PSA 21.06, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(CN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: AQGMGOPOJDMNMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 339.44, ALogP 3.35, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): COc1ccc(CN2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: CBGGTJGADYKOMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 324.47, ALogP 3.45, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1F)OC1CN2CCC1CC2
InChIKey: ULHIMEHJZGFPKJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha-7 nAChR expressed in GH4C1-F7 cells assessed as effect on calcium influx by FLIPR
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 264.3, ALogP 2.47, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): Ic1cccc(CN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: OTPYKMDLTNOURD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 420.34, ALogP 4.04, HBA 2, HBD 0, PSA 6.48, QED 0.65
Compound (SMILES): Fc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: BFNLXKUMFCFPFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 312.43, ALogP 3.58, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): COc1cccc(CN2CCN(CCCc3ccccc3)CC2)c1
InChIKey: LZJMKUQXFWCVNF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 324.47, ALogP 3.45, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: XAMMNGLTSLJWNO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human recombinant PLA2 by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.68, ALogP 5.85, HBA 5, HBD 1, PSA 65.37, QED 0.32
Compound (SMILES): Cn1cccc1CCNc1cc(C(F)(F)F)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: LRFFOZVQCFRNHJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 424.45, ALogP 3.56, HBA 6, HBD 1, PSA 76.88, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(NCCc3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: KRNYBMFTTUYFRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.47, ALogP 4.28, HBA 6, HBD 1, PSA 71.95, QED 0.64
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCn2ccnc2)C1
InChIKey: WSAIXODWUJAFGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 319.43, ALogP 2.31, HBA 7, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCn2cccc2)C1
InChIKey: XVMMXCXQMIWYSE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells in continuous presence of radioligand
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 318.45, ALogP 2.92, HBA 6, HBD 0, PSA 43.18, QED 0.74
Compound (SMILES): C[C@@H](O[C@@H]1[C@@H](c2ccc(F)cc2)CN2C(=O)OC[C@@H]12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DYBBAWOUQNTPAE-CFTLBWQVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 477.38, ALogP 5.93, HBA 3, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): C[C@@H](O[C@H]1[C@H](c2ccccc2)CN(C(=O)OC(C)(C)C)[C@H]1CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PSLREODRWYTHEC-VUVCYMEASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 533.51, ALogP 6.57, HBA 4, HBD 1, PSA 59, QED 0.44
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)ccn1
InChIKey: XZDOAXHOVGFCJH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.07, ALogP 4.55, HBA 6, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): CC(C)S(=O)(=O)c1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: RQBAOGFNBSYIMT-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 467.59, ALogP 4.1, HBA 5, HBD 3, PSA 103.7, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCOCC1
InChIKey: RZNALFDDJKMHAG-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.56, ALogP 4.48, HBA 5, HBD 3, PSA 88.02, QED 0.39
Compound (SMILES): CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIKey: FYONCJXSNAVJFY-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 435.59, ALogP 5.42, HBA 4, HBD 3, PSA 69.56, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: OBZHPIBYGAZXEL-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.89, ALogP 4.57, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): O=C(O)Cc1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: ZDQYZZAKPIWNLU-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 409.91, ALogP 4.5, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2ccc(O)c(O)c2)cc1
InChIKey: AALGZYJPWKHVMZ-OVCLIPMQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 23150 nM (pChEMBL 4.630000114440918)
Descriptors: MW 292.32, ALogP 1.5, HBA 5, HBD 3, PSA 112.98, QED 0.59
Compound (SMILES): COc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: JTTYFZDJLZNVDJ-CXUHLZMHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as effect on A-23187-stimulated TxB2 production
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 306.34, ALogP 1.8, HBA 5, HBD 2, PSA 101.98, QED 0.84
Compound (SMILES): CCCC1=C(c2nnc(C)o2)C(c2cccc(C#N)c2Br)c2c[nH]nc2N1
InChIKey: NPHGELZIWQMSNM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 425.29, ALogP 4.5, HBA 6, HBD 2, PSA 103.42, QED 0.64
Compound (SMILES): Cc1cc(-c2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)c(=O)[nH]n2)cc(C)c1O
InChIKey: HVQKVUBZVRHAFV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.54, ALogP 3.05, HBA 6, HBD 3, PSA 101.14, QED 0.45
Compound (SMILES): Brc1ccccc1CN1CCN(CCCc2ccccc2)CC1
InChIKey: RLDGOSOUXQKESA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.34, ALogP 4.2, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): O=[N+]([O-])c1ccccc1CN1CCN(CCCc2ccccc2)CC1
InChIKey: OHNOHMHIYPEBRZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-PTZ from sigma1 receptor in Hartley guinea pig brain
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 339.44, ALogP 3.35, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: QWAXKHKRTORLEM-JCGRDUAUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 recombinant aspartic protease
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 670.85, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): c1ccc(CCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: VQEIGNPANOHOSZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma1 receptor in guinea pig membrane in presence of phenytoin
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 294.44, ALogP 3.44, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): COc1cc(NCc2cccs2)nc(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: LWZBBNWYOITRHC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 375.48, ALogP 3.23, HBA 7, HBD 1, PSA 81.18, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCc3cccs3)cc(C(F)(F)F)n2)cc1
InChIKey: SAHDFXJZEQLAHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 430.5, ALogP 4.92, HBA 6, HBD 0, PSA 59.92, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc([S+]([O-])Cc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: PTZIKSYGOJOODQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.47, ALogP 3.87, HBA 5, HBD 0, PSA 82.98, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(F)(F)F)cc(S(=O)(=O)Cc3ccccc3)n2)cc1
InChIKey: LBONNISETVLJIE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.47, ALogP 3.54, HBA 6, HBD 0, PSA 94.06, QED 0.55
Compound (SMILES): O=c1c2c(O)cccc2oc2c([N+](=O)[O-])ccc(O)c12
InChIKey: ZOHCDJRFYXKEQW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against maize casein kinase 2 
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.2, ALogP 2.27, HBA 6, HBD 2, PSA 113.81, QED 0.4
Compound (SMILES): Cc1cc(=O)oc2cc3c([N+](=O)[O-])c(O)ccc3cc12
InChIKey: LDFBABFNEAVJKG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human GST-fused DYRK1A expressed in Escherichia coli BL21 (DE3) using DYRKtide as substrate after 10 mins in presence of [gamma-33P]ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 271.23, ALogP 2.87, HBA 5, HBD 1, PSA 93.58, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCc3ccccc3)cc(C(F)(F)F)n2)cc1
InChIKey: ROURCEVSUZAAPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 in human whole blood
Measurement: IC50 = 527.8 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.47, ALogP 4.86, HBA 5, HBD 0, PSA 59.92, QED 0.43
Compound (SMILES): O=C(O)/C=C/c1cc(Br)c(Br)c(Br)c1Br
InChIKey: SVJQCVOKYJWUBC-OWOJBTEDSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10 mins by luminescent assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 463.75, ALogP 4.83, HBA 1, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): C[C@@H](O[C@@H]1[C@@H](c2ccccc2)CN2C(=O)OC[C@@H]12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FJLCUOVCNWYREI-GBRSUSRYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]L-703606 from human NK1 expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 459.39, ALogP 5.79, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)ccn1
InChIKey: SMXHRHPHHDAQNH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.07, ALogP 4.55, HBA 6, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): Cc1ccc2cc(S(=O)(=O)CCC(=O)N(C)C3CCN(c4ccnc(C)c4)CC3)ccc2c1
InChIKey: MAKIUNGQKOQJQS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 465.62, ALogP 4.14, HBA 5, HBD 0, PSA 70.58, QED 0.55
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
InChIKey: ZLAKCKVFSRSENR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.04, ALogP 3.64, HBA 5, HBD 0, PSA 73.82, QED 0.55
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(F)cc4)cc3c2=O)cc1
InChIKey: ZGZIVDBMQNROFU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 432.41, ALogP 2.61, HBA 6, HBD 2, PSA 114.18, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C#CCN4CCCCC4)cc3c2=O)cc1
InChIKey: SDWNOOWGHHPVLB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 401.47, ALogP 2.98, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CSc1ccc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)cc1
InChIKey: XCEAKWSNYWVHBQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.52, ALogP 3.19, HBA 7, HBD 2, PSA 114.18, QED 0.41
Compound (SMILES): Brc1cccc(Nc2ncnc3ccncc23)c1NCCN1CCOCC1
InChIKey: VDSXZXJEWIWBCG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 429.32, ALogP 3.28, HBA 7, HBD 2, PSA 75.2, QED 0.62
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2Cc1ccccc1
InChIKey: FPYZTDDUPXWEQH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 373.43, ALogP 4.53, HBA 3, HBD 0, PSA 49.03, QED 0.68
Compound (SMILES): Nc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: XKFHKKVZHJUOQC-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 461.56, ALogP 2.34, HBA 6, HBD 4, PSA 108.05, QED 0.52
Compound (SMILES): O=C(C[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: KGKDHOIIHVUPEU-KCALIVDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 907.12, ALogP 7.57, HBA 10, HBD 3, PSA 128.18, QED 0.08
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc3c(c2)OCO3)cc1
InChIKey: YFXSOCIVBSOYHR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 419.48, ALogP 3.24, HBA 6, HBD 3, PSA 97.05, QED 0.49
Compound (SMILES): COC1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
InChIKey: PXIFQOPKARTYCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.51, ALogP 2.9, HBA 8, HBD 1, PSA 98.31, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CC3CCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: BKVXJUVJYOXVBD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 408.51, ALogP 3.52, HBA 7, HBD 1, PSA 89.08, QED 0.69
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCCOCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: MJCNLEGNWBNHCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.48, ALogP 2.51, HBA 8, HBD 1, PSA 98.31, QED 0.69
Compound (SMILES): Cc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIKey: QAHZLNKOVIYDGB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): COc1cc(CNC(=O)c2cc3c(=O)n(Cc4ccc(C(=O)O)cc4)cnc3cn2)ccn1
InChIKey: BKBGPDRYXCHWSD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 3.46 nM (pChEMBL 8.460000038146973)
Descriptors: MW 445.44, ALogP 1.87, HBA 8, HBD 2, PSA 136.3, QED 0.44
Compound (SMILES): O=C(O)CNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: XFMOFPTVPBKHKO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 374.2, ALogP 3.03, HBA 6, HBD 3, PSA 100.03, QED 0.63
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C#CCN4CCOCC4)cc3c2=O)cc1
InChIKey: FPXQZXTYXVGUID-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 403.44, ALogP 1.83, HBA 6, HBD 1, PSA 84.66, QED 0.67
Compound (SMILES): CN(C)CCN(C)c1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: KTEISLXROZYKNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 401.31, ALogP 3.53, HBA 6, HBD 1, PSA 57.18, QED 0.68
Compound (SMILES): C#CCN1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21
InChIKey: AGOFKDOBYNWSDB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 321.36, ALogP 2.96, HBA 3, HBD 0, PSA 49.03, QED 0.8
Compound (SMILES): Nc1cc(C(F)(F)F)ccc1Nc1ncnc2ccncc12
InChIKey: DPYCOPAWVTYLFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 305.26, ALogP 3.37, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3N)c2cn1
InChIKey: ILRRHJDAHXPCDT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 267.29, ALogP 2.36, HBA 6, HBD 2, PSA 85.95, QED 0.71
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccn1
InChIKey: NHRWXABMYGAAGY-VWGUVZQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 447.54, ALogP 2.15, HBA 6, HBD 3, PSA 94.92, QED 0.66
Compound (SMILES): N#Cc1cc(CCc2ccncc2)sc1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIKey: GFQYRWWKRXDHAT-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 517.03, ALogP 3.73, HBA 7, HBD 1, PSA 112.39, QED 0.51
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PBEJGRPYTBRDRK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.54, ALogP 5.25, HBA 3, HBD 3, PSA 84.22, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1ccc(-c2ccccc2)nc1
InChIKey: RPWGAGSAMOSCDJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.53, ALogP 4.65, HBA 4, HBD 3, PSA 97.11, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNC(=O)c1cccc(-c2ccccc2)c1
InChIKey: APXRYINGSDDHKM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 415.54, ALogP 5.25, HBA 3, HBD 3, PSA 84.22, QED 0.31
Compound (SMILES): CC(C)(C)NCc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12
InChIKey: SPJNUOFOQIVWAF-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 364.45, ALogP 3.41, HBA 5, HBD 3, PSA 78.66, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCOCC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: ABOTXPKVARXPFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 396.45, ALogP 2.12, HBA 8, HBD 1, PSA 98.31, QED 0.71
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCC(CN(C)C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: IRGVKZAWAFXJJG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 451.58, ALogP 3.06, HBA 8, HBD 1, PSA 92.32, QED 0.59
Compound (SMILES): CC(=O)N1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
InChIKey: DVMXMPFGPAWRLB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 437.5, ALogP 1.95, HBA 8, HBD 1, PSA 109.39, QED 0.65
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[C@@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: KRQSPIGYXUHKMU-IBGZPJMESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 451.58, ALogP 3.06, HBA 8, HBD 1, PSA 92.32, QED 0.59
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3nc(C(F)(F)F)c4ccc(c2c43)N1C
InChIKey: CYRPAUWSHGGREB-NHYWBVRUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha C1A domain
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 394.4, ALogP 2.44, HBA 5, HBD 2, PSA 69.87, QED 0.7
Compound (SMILES): Cc1nn2cc3c4c(ccc1c42)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3
InChIKey: IYKCWOIZNVHUMI-GUYCJALGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha C1A domain
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 340.43, ALogP 1.73, HBA 5, HBD 2, PSA 69.87, QED 0.75
Compound (SMILES): COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1
InChIKey: IIBBFGMVMNZMGA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(Cl)cc4)cc3c2=O)cc1
InChIKey: URVUJTFFOUHNFN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 9.95 nM (pChEMBL 8)
Descriptors: MW 448.87, ALogP 3.12, HBA 6, HBD 2, PSA 114.18, QED 0.47
Compound (SMILES): Brc1cccc(Nc2ncnc3ccncc23)c1NCCc1c[nH]cn1
InChIKey: FVIJIMMDRHCHRE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 410.28, ALogP 3.91, HBA 6, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Cn2cnc3ccc(C=C=Cc4ccccc4)cc3c2=O)cc1
InChIKey: WGABLHIJVWTAKI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 394.43, ALogP 4.47, HBA 4, HBD 1, PSA 72.19, QED 0.51
Compound (SMILES): CN(C)CCCCCNc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: BLPCFKNVCFEYJU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 429.37, ALogP 4.67, HBA 6, HBD 2, PSA 65.97, QED 0.48
Compound (SMILES): COc1ccc(CC#Cc2ccc3ncn(Cc4ccc(C(=O)O)cc4)c(=O)c3c2)cc1
InChIKey: HGWNWHHVVVGHQI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 424.46, ALogP 3.75, HBA 5, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): C=CCN1C(=O)C(C)(C)c2cc(-c3ccc(C#N)n3C)cc(F)c21
InChIKey: JKPGQTUCEOWUKN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 323.37, ALogP 3.51, HBA 3, HBD 0, PSA 49.03, QED 0.81
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(-c4ccccc4)ccc23)C1(C)C
InChIKey: YMSCAKAZSHMHCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.4074 nM (pChEMBL 9.390000343322754)
Descriptors: MW 415.58, ALogP 6.6, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): Nc1cc(Br)ccc1Nc1ncnc2ccncc12
InChIKey: QKKBUEUVYPZNQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc(Br)cc2C#N)c1
InChIKey: PKSAHJUXKIDOGK-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.81, ALogP 4.32, HBA 5, HBD 1, PSA 90.27, QED 0.67
Compound (SMILES): COC(=O)c1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1
InChIKey: JAIPFCNJVNJMDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.52, ALogP 4.72, HBA 5, HBD 0, PSA 57.53, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)c1
InChIKey: NOZNXSHZCPTGEH-BJPCFZSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 506.6, ALogP 2.77, HBA 7, HBD 3, PSA 100.49, QED 0.55
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(N)(=O)=O)ccc2Cl)sc2c1CCC2
InChIKey: BVJUNGBPMWQQFB-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 381.87, ALogP 2.66, HBA 5, HBD 2, PSA 113.05, QED 0.85
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1
InChIKey: SELXSHINISBLTM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at CCR8 receptor
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37
Compound (SMILES): O=C(c1cc[n+]([O-])cc1)N1CCC2(CCN(Cc3cccc(Oc4ccccc4)c3)CC2)CC1
InChIKey: UVYDBEOMZNPYJF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG potassium channel expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.57, ALogP 4.63, HBA 4, HBD 0, PSA 59.72, QED 0.41
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cc[n+]([O-])cc2)CC3)c1
InChIKey: UEDWHHXUOBFTMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 487.6, ALogP 4.64, HBA 5, HBD 0, PSA 68.95, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VXHMITAKWYIILS-FDXPNMITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 942.13, ALogP 2.66, HBA 9, HBD 9, PSA 256.95, QED 0.05
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCCN(C)CC3)nc(-c3ccc(C)o3)n2)n1
InChIKey: NDSMOKBIZMIYDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.67
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)CN3CCC[C@H](CN(C)C)C3)nc(-c3ccc(C)o3)n2)n1
InChIKey: KRQSPIGYXUHKMU-LJQANCHMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 451.58, ALogP 3.06, HBA 8, HBD 1, PSA 92.32, QED 0.59
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cn3ncc4ccc(c2c43)N1C
InChIKey: UWDSNDOLVCLEJW-BBRMVZONSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from PKCalpha C1A domain
Measurement: Ki = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 326.4, ALogP 1.42, HBA 5, HBD 2, PSA 69.87, QED 0.75
Compound (SMILES): CCN1CCN(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)CC1
InChIKey: ADUMYZLFDDEFPS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in HEK293 cell membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 423.52, ALogP 2.42, HBA 8, HBD 1, PSA 92.32, QED 0.65
Compound (SMILES): CCc1ccc(NC(=N)N)cc1
InChIKey: UOSZGPBYQCNGKB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition against Urokinase-type plasminogen activator
Measurement: Ki = 90700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 163.22, ALogP 1.55, HBA 1, HBD 3, PSA 61.9, QED 0.46
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12
InChIKey: GPGOCTLAUAHUQO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Brc1cccc(Nc2ncnc3ccncc23)c1NCCCn1ccnc1
InChIKey: MJOCIJJZVORFEJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 424.31, ALogP 4.23, HBA 7, HBD 2, PSA 80.55, QED 0.43
Compound (SMILES): COC(=O)c1ccc(Cn2cnc3ccc(C#CCc4ccccc4)cc3c2=O)cc1
InChIKey: RHWQBDCMIUUGLN-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.46, ALogP 3.83, HBA 5, HBD 0, PSA 61.19, QED 0.38
Compound (SMILES): O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(F)cc1
InChIKey: BTVFBQCKHQGEQX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP13 catalytic domain
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 368.41, ALogP 4.18, HBA 3, HBD 0, PSA 34.89, QED 0.51
Compound (SMILES): Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2C1CCCCC1
InChIKey: FVPNOOFJTXKDHD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PR expressed in human T47D cells assessed as inhibition of progesterone induced alkaline phosphatase
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 365.45, ALogP 4.66, HBA 3, HBD 0, PSA 49.03, QED 0.78
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(CN)ccc23)C1(C)C
InChIKey: UDXLKGUOQBNFSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 368.52, ALogP 4.39, HBA 4, HBD 1, PSA 57.25, QED 0.8
Compound (SMILES): Nc1ccccc1Nc1ncnc2cc(Br)ncc12
InChIKey: QLNFJSVGCWPKCM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.56
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(C#N)ccc23)C1(C)C
InChIKey: LJZLIPSTUBWUJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 364.49, ALogP 4.8, HBA 4, HBD 0, PSA 55.02, QED 0.73
Compound (SMILES): Nc1c(Br)cccc1Nc1ncnc2ccncc12
InChIKey: YDNBYAXJHJQIHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)NCCCCO)ccc2Cl)sc2c1CCC2
InChIKey: MPQAKZOXOPJBAL-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 453.97, ALogP 3.06, HBA 6, HBD 3, PSA 119.29, QED 0.53
Compound (SMILES): N#Cc1c(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)sc2c1CCC2
InChIKey: NYBBUZJLOXFDTK-UHFFFAOYSA-N
Target: UDP-N-acetylmuramoylalanine-D-glutamyl-lysine-D-alanyl-D-alanine ligase (SINGLE PROTEIN), Streptococcus pneumoniae R6
UniProt: Q8DNV6
Assay: Inhibition of Streptococcus pneumoniae MurF
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.99, ALogP 4.19, HBA 5, HBD 1, PSA 90.27, QED 0.76